@article{afb63e26708048f7b2bd674b18b5d3f5, title = "3D micro-nano structured hybrid scaffolds: An investigation into the role of nanofiber coating on viability, proliferation and differentiation of seeded mesenchymal stem cells", abstract = "The introduction of a three dimensional scaffold providing the closest analogies to extracellular matrix (ECM) is currently a key strategy for tackling many challenges in tissue repair. Here, we present a new hybrid scaffold constructed by coating electrospun chitosan/polyethylene oxide (PEO) nanofibers on commercial BioTek polystyrene (PS) scaffold obtained from Sigma Aldrich. The viability and proliferation rate of mesenchymal stem cells (MSCs) seeded on micro-nano structured hybrid scaffold (MNHS) and commercial PS scaffolds were analyzed by MTT assay. The results of the MTT assay revealed a higher degree of viability and proliferation rate in MSCs seeded on MNHS compared with the commercial PS scaffold. DAPI images also confirmed the higher degree of attachment and viability of MSCs seeded on MNHS. Moreover, MSCs on both scaffolds differentiated to osteoblasts and adipocytes cells, as reflected by the images obtained from Alizarin Red and Oil Red-O staining. Alkaline phosphatase activity (ALP) and calcium content assays revealed that the MNHS has a higher potential for osteogenic differentiation than the commercial scaffold. To quantify the osteoblast and adipocyte gene expression, quantitative RT-PCR was carried out for MNHS, commercial scaffold and Tissue culture polystyrene (TCPS). It was found that MNHS can express a higher level of Runt-related transcription factor 2 (Runx2), osteonectin and osteocalcin in osteogenic differentiation as well as increased expression of PPARγ and UCP-1 in adipogenic differentiation. The enhancement of the attachment, viability and proliferation as well as bi-lineage differentiation may result from the biochemical and structural analogies of MNHS to native ECM. Furthermore, it was observed that biocompatible MNHS scaffold can potentially be utilized as a suitable scaffold for bone and connective tissue engineering.", keywords = "Adipogenic Differentiation, Hybrid Scaffold, Mesenchymal Stem Cell, Micro Porosity, Nanofiber, Osteogenic Differentiation", author = "Pilehrood, {Mohammad Kazemi} and Amir Atashi and Hojjat Sadeghi-Aliabadi and Pertti Nousiainen and Ali Harlin", note = "EXT={"}Harlin, Ali{"}", year = "2016", month = "9", day = "1", doi = "10.1166/jnn.2016.12740", language = "English", volume = "16", pages = "9000--9007", journal = "Journal Nanoscience and Nanotechnology", issn = "1533-4880", publisher = "American Scientific Publishers", number = "9", } @article{b79887a9003f4ec1a2a3b0e272f12840, title = "A Bioscreening Technique for Ultraviolet Irradiation Protective Natural Substances", abstract = "Ultraviolet radiation (UV-R) causes genotoxic and aging effects on skin, and sunscreens are used to alleviate the damage. However, sunscreens contain synthetic shielding agents that can cause harmful effects in the environment. Nature-derived substances may have potential as replacement materials for the harmful sunscreen chemicals. However, screening of a broad range of samples is tedious, and often requires a separate genotoxicity assessment. We describe a simple microplate technique for the screening of UV protective substances using a recombinant Escherichia coli biosensor. Both absorbance-based and bioactivity-based shields can be detected with simultaneous information about the sample genotoxicity. With this technique, a controversial sunscreen compound, oxybenzone offers physical or absorbance-based shield but appears genotoxic at higher concentrations (3.3 mg/mL). We also demonstrate that pine needle extract (PiNe) shields the biosensor from UV-R in a dose-dependent manner without showing genotoxicity. The physical shield of 5 mg/mL PiNe was similar to that of one of the most common UV-shielding compound TiO2 concentration 0.80 mg/mL. The bioactivity-based shield of PiNe also reaches the extent of the physical shield with the highest concentration (3.3 mg/mL). We conclude that our technique is suitable in detecting the UV-shielding potential of natural substances, and gives simultaneous information on genotoxicity.", author = "Jenni Tienaho and Emmi Poikulainen and Tytti Sarjala and Riina Muilu-M{\"a}kel{\"a} and Ville Santala and Matti Karp", note = "INT=keb,{"}Poikulainen, Emmi{"}", year = "2018", doi = "10.1111/php.12954", language = "English", volume = "94", pages = "1273--1280", journal = "Photochemistry and Photobiology", issn = "0031-8655", publisher = "Wiley", number = "6", } @article{db660d2d3d394d0bba940cee5f37cc35, title = "Accurate Binding of Sodium and Calcium to a POPC Bilayer by Effective Inclusion of Electronic Polarization", abstract = "Binding affinities and stoichiometries of Na+ and Ca2+ ions to phospholipid bilayers are of paramount significance in the properties and functionality of cellular membranes. Current estimates of binding affinities and stoichiometries of cations are, however, inconsistent due to limitations in the available experimental and computational methods. In this work, we improve the description of the binding details of Na+ and Ca2+ ions to a 1-palmitoyl-2-oleoyl-phosphatidylcholine (POPC) bilayer by implicitly including electronic polarization as a mean field correction, known as the electronic continuum correction (ECC). This is applied by scaling the partial charges of a selected state-of-the-art POPC lipid model for molecular dynamics simulations. Our improved ECC-POPC model reproduces not only the experimentally measured structural parameters for the ion-free membrane, but also the response of lipid headgroup to a strongly bound cationic amphiphile, as well as the binding affinities of Na+ and Ca2+ ions. With our new model, we observe on the one side negligible binding of Na+ ions to POPC bilayer, while on the other side stronger interactions of Ca2+ primarily with phosphate oxygens, which is in agreement with the previous interpretations of the experimental spectroscopic data. The present model results in Ca2+ ions forming complexes with one to three POPC molecules with almost equal probabilities, suggesting more complex binding stoichiometries than those from simple models used to interpret the NMR data previously. The results of this work pave the way to quantitative molecular simulations with realistic electrostatic interactions of complex biochemical systems at cellular membranes.", author = "Josef Melcr and Hector Martinez-Seara and Ricky Nencini and Jiř{\'i} Kolafa and Pavel Jungwirth and Ollila, {O. H. Samuli}", note = "EXT=”Martinez-Seara, Hector” EXT={"}Ollila, O. H. Samuli{"}", year = "2018", month = "4", day = "26", doi = "10.1021/acs.jpcb.7b12510", language = "English", volume = "122", pages = "4546--4557", journal = "Journal of Physical Chemistry Part B", issn = "1520-6106", publisher = "American Chemical Society", number = "16", } @article{2c01c685d5c1490dbefbb22ba9330c8b, title = "Accurate description of aqueous carbonate ions: An effective polarization model verified by neutron scattering", abstract = "The carbonate ion plays a central role in the biochemical formation of the shells of aquatic life, which is an important path for carbon dioxide sequestration. Given the vital role of carbonate in this and other contexts, it is imperative to develop accurate models for such a high charge density ion. As a divalent ion, carbonate has a strong polarizing effect on surrounding water molecules. This raises the question whether it is possible to describe accurately such systems without including polarization. It has recently been suggested the lack of electronic polarization in nonpolarizable water models can be effectively compensated by introducing an electronic dielectric continuum, which is with respect to the forces between atoms equivalent to rescaling the ionic charges. Given how widely nonpolarizable models are used to model electrolyte solutions, establishing the experimental validity of this suggestion is imperative. Here, we examine a stringent test for such models: a comparison of the difference of the neutron scattering structure factors of K 2CO3 vs KNO3 solutions and that predicted by molecular dynamics simulations for various models of the same systems. We compare standard nonpolarizable simulations in SPC/E water to analogous simulations with effective ion charges, as well as simulations in explicitly polarizable POL3 water (which, however, has only about half the experimental polarizability). It is found that the simulation with rescaled charges is in a very good agreement with the experimental data, which is significantly better than for the nonpolarizable simulation and even better than for the explicitly polarizable POL3 model.", author = "Mason, {Philip E.} and Erik Wernersson and Pavel Jungwirth", year = "2012", month = "7", day = "19", doi = "10.1021/jp3008267", language = "English", volume = "116", pages = "8145--8153", journal = "Journal of Physical Chemistry Part B", issn = "1520-6106", publisher = "American Chemical Society", number = "28", } @article{fafae41c8ffe4c419576f50fb11afa6f, title = "Accurate description of calcium solvation in concentrated aqueous solutions", abstract = "Calcium is one of the biologically most important ions; however, its accurate description by classical molecular dynamics simulations is complicated by strong electrostatic and polarization interactions with surroundings due to its divalent nature. Here, we explore the recently suggested approach for effectively accounting for polarization effects via ionic charge rescaling and develop a new and accurate parametrization of the calcium dication. Comparison to neutron scattering and viscosity measurements demonstrates that our model allows for an accurate description of concentrated aqueous calcium chloride solutions. The present model should find broad use in efficient and accurate modeling of calcium in aqueous environments, such as those encountered in biological and technological applications.", author = "Miriam Kohagen and Mason, {Philip E.} and Pavel Jungwirth", year = "2014", month = "7", day = "17", doi = "10.1021/jp5005693", language = "English", volume = "118", pages = "7902--7909", journal = "Journal of Physical Chemistry Part B", issn = "1520-6106", publisher = "American Chemical Society", number = "28", } @article{ea52c151d7cd455082a3f50633b54de1, title = "A Ceramide-Regulated Element in the Late Endosomal Protein LAPTM4B Controls Amino Acid Transporter Interaction", abstract = "Membrane proteins are functionally regulated by the composition of the surrounding lipid bilayer. The late endosomal compartment is a central site for the generation of ceramide, a bioactive sphingolipid, which regulates responses to cell stress. The molecular interactions between ceramide and late endosomal transmembrane proteins are unknown. Here, we uncover in atomistic detail the ceramide interaction of Lysosome Associated Protein Transmembrane 4B (LAPTM4B), implicated in ceramide-dependent cell death and autophagy, and its functional relevance in lysosomal nutrient signaling. The ceramide-mediated regulation of LAPTM4B depends on a sphingolipid interaction motif and an adjacent aspartate residue in the protein's third transmembrane (TM3) helix. The interaction motif provides the preferred contact points for ceramide while the neighboring membrane-embedded acidic residue confers flexibility that is subject to ceramide-induced conformational changes, reducing TM3 bending. This facilitates the interaction between LAPTM4B and the amino acid transporter heavy chain 4F2hc, thereby controlling mTORC signaling. These findings provide mechanistic insights into how transmembrane proteins sense and respond to ceramide.", author = "Kecheng Zhou and Andrea Dichlberger and Hector Martinez-Seara and Nyholm, {Thomas K.M.} and Shiqian Li and Kim, {Young Ah} and Ilpo Vattulainen and Elina Ikonen and Tomas Blom", year = "2018", month = "5", day = "23", doi = "10.1021/acscentsci.7b00582", language = "English", volume = "4", pages = "548--558", journal = "ACS Central Science", issn = "2374-7943", publisher = "American Chemical Society", number = "5", } @article{6e87ee66aa134195abfd2df00eaecdfb, title = "A cluster approach for the SnO2 (110) face", abstract = "Some results are given from a cluster approach for the electronic structure of the SnO2 (110) face together with some oxygen vacancies and 'adsorbates'. Computations are based on ab initio methods, the local-density approximation and atomic orbitals as a basis set. Solutions were calculated self-consistently, but also using a composition of atomic potentials (for some smaller clusters). The atomic-orbital nature (origin) of the cluster levels was traced by projection onto the atomic bases set. The results here refer to a basic cluster [SnO213 with 17 surface atoms moedelling the SnO2 (110) face and the other 22 atoms in the next five suface layers. The effect of oxyggen 'adsrobates' and oxygen vacancies in the few uppermost subsurface layers on the electronic structure was considered. In particular, the focus was on the levels related to oxygen vacancies and originating from Sn 5s orbitals, which are well-known donor levels in the deep bulk, making SnO2 an n-type semiconductor. The results support some other theoretical and experimental predictions that oxygen vacancies behave as neutral defects at or near SnO2 surfaces.", author = "Rantala, {T. S.} and V. Lantto and Rantala, {T. T.}", year = "1994", doi = "10.1016/0925-4005(93)01220-X", language = "English", volume = "19", pages = "716--719", journal = "Sensors and Actuators B: Chemical", issn = "0925-4005", publisher = "Elsevier Science", number = "1-3", } @article{9aa6d5b9d4ac40049ce32043922158c6, title = "A 'clusters-in-liquid' method for calculating infrared spectra identifies the proton-transfer mode in acidic aqueous solutions", abstract = "In liquid water the transfer of an excess proton between two water molecules occurs through the Zundel cation, H 2 O···H + ···OH 2. The proton-transfer mode is the asymmetric stretch of the central O···H + ···O moiety, but there is no consensus on its identification in the infrared spectra of acidic aqueous solutions. Also, in experiments with protonated gas-phase water clusters, its position shifts with cluster size, which makes its relationship with solution spectra unclear. Here we introduce a 'clusters-in-liquid' approach for calculating the infrared spectrum from any set of charges, even single protons. We apply this procedure to multistate empirical valence-bond trajectories of protonated liquid water and to ab initio molecular dynamics of the protonated water dimer and hexamer in the gas phase. The calculated proton-transfer mode is manifested in both systems as a peak near 1,740{\%} cm -1, in quantitative agreement with a band of similar frequency in the experimental infrared spectrum of protonated water clusters.", author = "Waldemar Kulig and Noam Agmon", year = "2013", month = "1", doi = "10.1038/nchem.1503", language = "English", volume = "5", pages = "29--35", journal = "Nature Chemistry", issn = "1755-4330", publisher = "Nature Publishing Group", number = "1", } @article{d7d1ed9bef9544e8a6765458587cc357, title = "A compact olfactometer for IMS measurements and testing human perception", abstract = "Production of easily controllable and measurable odor stimuli is needed when studying human olfaction, olfaction-related physiology and psychological reactions to odors. Controlled odor producing instruments are called olfactometers. For testing and calibrating new olfactometers or sensor arrays, a reliable input signal has to be produced to verify their accurate functionality. A common input signal in various olfactometers has been the use of volatile organic compounds (VOCs) in gaseous form. We present a compact olfactometer able to produce controlled continuous odor stimuli from three individual channels. For measuring the output gas flow, we used a ChemPro 100i (Environics, Finland) device that is based on aspiration ion mobility spectrometry (aIMS). IMS is a robust and sensitive method for measuring VOCs and is used especially in detecting toxic industrial chemicals and chemical warfare agents, but the technology is also suitable for other olfactory-related applications. The olfactometer was used to produce synthetic jasmine scent using three main odor components from jasmine oil and all the components were diluted using propylene glycol. The dilutions were supplied to the system using programmable syringe pumps, which guided the dilutions to individual evaporation units. We conducted experiments to verify the functionality of our olfactometer. Analysis of the ChemPro100i data showed that olfactometer can use different odor components to produce continuous, stable output flows with controlled concentrations.", keywords = "Human perception, Ion mobility spectrometry, Odor, Olfactometer", author = "Ville Nieminen and Markus Karjalainen and Katri Salminen and Jussi Rantala and Anton Kontunen and Poika Isokoski and Philipp M{\"u}ller and Pasi Kallio and Veikko Surakka and Jukka Lekkala", note = "INT=tut-bmt,{"}Nieminen, Ville{"}", year = "2018", month = "9", doi = "10.1007/s12127-018-0235-1", language = "English", volume = "21", pages = "71--80", journal = "International Journal for Ion Mobility Spectrometry", issn = "1435-6163", publisher = "Springer Verlag", number = "3", } @article{7ed84116da714cb4922fe526311c5b68, title = "A comparison of five optical surface topography measurement methods", abstract = "The results of optical surface topography measurement techniques have been questioned in the past because of possible measurement artifacts due to light penetration into the paper. We compared the topography measurement results from five optical techniques: laser profilometry, shape-from-focus, stripe projection, chromatic sensing, and photometric stereo. These techniques were tested on coated and uncoated papers with a PPS roughness range from 0.7 μm to 7.7 μm. We made the measurement results directly comparable by measuring exactly the same regions on the paper samples and registering the resulting topography maps. We then calculated the point-wise Pearson correlation between the maps at different wavelength bands to obtain quantitative values for the similarity of the measurement results at different structure sizes. The correspondences between the measured topography maps were also examined through multivariate linear regression and roughness indices evaluated at two different structure sizes. For rougher grades like office paper or sack paper, the topography measurements from the five measurement techniques showed corresponding results. For a moderately smooth lightweight coated (LWC) paper, the measured topographies agreed to some degree, and for smooth supercalendered (SC) and woodfree coated (WFC) papers, the agreement was poor. From the available data, it is impossible to tell which of the measurement techniques delivers the true surface topography of smooth papers.", author = "Marja Mett{\"a}nen and Ulrich Hirn", year = "2015", month = "1", day = "1", language = "English", volume = "14", pages = "27--38", journal = "TAPPI Journal", issn = "0734-1415", publisher = "TAPPI Press", number = "1", } @article{f42d2d9f65b64a6cb98a7d230cdcb1ad, title = "A comparison of rheology and FTIR in the study of polypropylene and polystyrene photodegradation", abstract = "Rheology and FTIR spectroscopy are compared as methods to study the degree of photodegradation in polypropylene (PP) and polystyrene (PS) sheets. The materials are hot pressed, artificially photo-aged with fluorescent lights for 4-2048 h and then measured with a rotational rheometer and FTIR. Both materials show a tendency for chain scission which can be seen as a reduction in viscosity. Changes in PP can be observed with both methods after 256 h of irradiation. Changes in PS become significant in rheology after 64 h but in FTIR only after 1024 h of irradiation. Due to the different chemical nature of the materials, the degradation of PS is rather linear with exposure, whereas the degradation of PP is more exponential. Using the zero shear viscosities obtained through extrapolations of the Cole-Cole and Carreau-Yasuda models, relative molecular weights are estimated with the aid of the power-law relationship between these two. These results are compared with the carbonyl indices determined from the FTIR spectra. Rheology is found to be a viable alternative for FTIR in certain situations.", keywords = "aging, degradation, rheology, thermoplastics, PHOTOOXIDATION, FILMS, PHOTOLYSIS", author = "Ville Myll{\"a}ri and Tero-Petri Ruoko and Seppo Syrj{\"a}l{\"a}", note = "ORG=mol,0.7 ORG=keb,0.2 ORG=mei,0.1", year = "2015", month = "7", day = "1", doi = "10.1002/app.42246", language = "English", volume = "132", journal = "Journal of Applied Polymer Science", issn = "0021-8995", publisher = "Wiley", number = "28", } @article{d0f80a119c924caeb4aab5f0b1499e65, title = "Acquiring respiration rate from photoplethysmographic signal by recursive bayesian tracking of intrinsic modes in time-frequency spectra", abstract = "Respiration rate (RR) provides useful information for assessing the status of a patient. We propose RR estimation based on photoplethysmography (PPG) because the blood perfusion dynamics are known to carry information on breathing, as respiration-induced modulations in the PPG signal. We studied the use of amplitude variability of transmittance mode finger PPG signal in RR estimation by comparing four time-frequency (TF) representation methods of the signal cascaded with a particle filter. The TF methods compared were short-time Fourier transform (STFT) and three types of synchrosqueezing methods. The public VORTAL database was used in this study. The results indicate that the advanced frequency reallocation methods based on synchrosqueezing approach may present improvement over linear methods, such as STFT. The best results were achieved using wavelet synchrosqueezing transform, having a mean absolute error and median error of 2.33 and 1.15 breaths per minute, respectively. Synchrosqueezing methods were generally more accurate than STFT on most of the subjects when particle filtering was applied. While TF analysis combined with particle filtering is a promising alternative for real-time estimation of RR, artefacts and non-respiration-related frequency components remain problematic and impose requirements for further studies in the areas of signal processing algorithms an PPG instrumentation.", keywords = "Particle filters, Photoplethysmography, Respiration, Synchrosqueezing, Time-frequency analysis", author = "Mikko Pirhonen and Mikko Peltokangas and Antti Vehkaoja", note = "int=TUT-BMT,{"}Pirhonen, Mikko{"}", year = "2018", month = "6", day = "1", doi = "10.3390/s18061693", language = "English", volume = "18", journal = "Sensors", issn = "1424-8220", publisher = "MDPI", number = "6", } @article{f685eb4975984ff7a624f7ffe0c9e296, title = "Adsorption of furfural from torrefaction condensate using torrefied biomass", abstract = "Torrefaction is a biomass energy densification process that generates a major byproduct in the form of torrefaction condensate. Microbial conversion of torrefaction condensate could be an attractive option for energy integration within torrefaction process. However, torrefaction condensate contains several compounds, such as furfural, 5-hydroxymethylfurfural and guaiacol that are inhibitory to microbes. In this study, for the first time, we reported detoxification of torrefaction condensate, by removing the major inhibitory compound furfural, using torrefied biomass and later used the detoxified torrefaction condensate for anaerobic digestion. The effect of varying torrefaction temperature (225–300 °C), torrefied biomass dosage (25–250 g/L), initial pH (2.0–9.0), and contact time (1–12 h) on furfural adsorption was studied with batch adsorption experiments. The furfural adsorption on torrefied biomass was best represented by pseudo second order kinetic model. The adsorption of furfural and other inhibitory compounds on torrefied biomass was likely a hydrophobic interaction. A maximum of 60{\%} of furfural was adsorbed from torrefaction condensate containing 9000 mg furfural/L using 250 g/L of torrefied biomass in batch adsorption. For, column (20 mm internal diameter and 200 mm bed height), the saturation time for furfural adsorption was around 50 min. Anaerobic digestion of the detoxified torrefaction condensate shows that the lag phase in methane production was reduced from 25 d to 15 d for 0.2 volatile solid (VS)substrate:VSinoculum loading. The study shows that torrefaction condensate can be effectively detoxified using torrefied biomass for microbial conversion and can be integrated within the torrefied biomass pellet production process.", keywords = "Anaerobic digestion, Detoxification, Energy densification, Pellets, Torrefaction volatiles", author = "Doddapaneni, {Tharaka Rama Krishna C.} and Rohan Jain and Ramasamy Praveenkumar and Jukka Rintala and Henrik Romar and Jukka Konttinen", year = "2018", doi = "10.1016/j.cej.2017.10.053", language = "English", volume = "334", pages = "558--568", journal = "Chemical Engineering Journal", issn = "1385-8947", publisher = "Elsevier Science", } @article{68daf7ac770c405d96711bd8c82eeec2, title = "A facile route to synthesis of S-doped TiO2 nanoparticles for photocatalytic activity", abstract = "There is always a market for cost effective methods of pollution degradation and one of the best areas to keep costs down is through synthesis techniques. This paper provides a simple technique to synthesise porous TiO2 nanoparticles with increased surface area through a scaffold template technique. Their photocatalytic activity is enhanced by incorporating sulphur as a dopant and were validated by analysing the degradation of malachite green (MG). The materials were doped at a molar ratio of 100:1 (Ti:S) and calcined at different temperatures to adjust the anatase/rutile content. Detailed characterisation of the materials was undertaken using XRD, BET, XPS, TEM and FTIR. The nanoparticles displayed a microporous structure and had an increased surface area of 115 m2 g-1 which was reduced by doping and temperature induced phase transformation. Photocatalytic testing showed that the doped materials calcined at 700 °C preformed the best in. It was observed that 20 mg l-1 of MG was decomposed in 30 min using a 40 W UV bulb at pH 9 and the results surpassed those achieved by the commercial catalyst P25 which was also tested for comparison.", keywords = "Band gap, Photocatalysis, S-doped, TiO2", author = "Colm McManamon and John O'Connell and Paul Delaney and Sozaraj Rasappa and Holmes, {Justin D.} and Morris, {Michael A.}", year = "2015", month = "5", day = "30", doi = "10.1016/j.molcata.2015.05.002", language = "English", volume = "406", pages = "51--57!", journal = "Journal of Molecular Catalysis A: Chemical", issn = "1381-1169", publisher = "Elsevier", } @article{6177537c400d493b87d7e19591d25a25, title = "Affine-response model of molecular solvation of ions: Accurate predictions of asymmetric charging free energies", abstract = "Two mechanisms have been proposed to drive asymmetric solvent response to a solute charge: a static potential contribution similar to the liquid-vapor potential, and a steric contribution associated with a water molecules structure and charge distribution. In this work, we use free-energy perturbation molecular-dynamics calculations in explicit water to show that these mechanisms act in complementary regimes; the large static potential (∼44kJ/mol/e) dominates asymmetric response for deeply buried charges, and the steric contribution dominates for charges near the solute-solvent interface. Therefore, both mechanisms must be included in order to fully account for asymmetric solvation in general. Our calculations suggest that the steric contribution leads to a remarkable deviation from the popular linear response model in which the reaction potential changes linearly as a function of charge. In fact, the potential varies in a piecewise-linear fashion, i.e., with different proportionality constants depending on the sign of the charge. This discrepancy is significant even when the charge is completely buried, and holds for solutes larger than single atoms. Together, these mechanisms suggest that implicit-solvent models can be improved using a combination of affine response (an offset due to the static potential) and piecewise-linear response (due to the steric contribution).", author = "Bardhan, {Jaydeep P.} and Pavel Jungwirth and Lee Makowski", year = "2012", month = "9", day = "28", doi = "10.1063/1.4752735", language = "English", volume = "137", journal = "Journal of Chemical Physics", issn = "0021-9606", publisher = "American Institute of Physics", number = "12", } @article{f70ec72c8a70486b9c313449f055117d, title = "A finite cluster approach to the electron-hole pair damping of the adsorbate vibration: CO adsorbed on Cu(100)", abstract = "A finite cluster method is applied to describe the energy transfer from the adsorbate vibrations to the electron-hole pair excitations. For CO stretch vibration on Cu(100) surface a value of 0.5 meV is found for the consequent damping (corresponding to the lifetime of 1.3·10-12- s) in an agreement with a recently measured vibrational line width. The mechanism behind the electron-hole pair excitations is found to be charge oscillations between the molecular 2π{black star} resonance and the substrate, caused by the molecular vibration. Cluster size effects have been found to be negligible.", author = "Rantala, {T. T.} and A. Ros{\'e}n and B. Hellsing", year = "1986", doi = "10.1016/0368-2048(86)85045-9", language = "English", volume = "39", pages = "173--181", journal = "Journal of Electron Spectroscopy and Related Phenomena", issn = "0368-2048", publisher = "Elsevier", number = "C", } @article{926b6695cd554e37b6c24f8e47379383, title = "A Finite Cluster Approach to the Electron-Hole Pair Damping of the Adsorbate Vibration: CO Adsorbed on Cu(100)", abstract = "Abstract: A finite cluster method is applied to describe the energy transfer from the adsorbate vibrations to the electron-hole pair excitations. For CO stretch vibration on Cu(100) surface a value of 0.5 meV is found for the consequent damping (corresponding to the lifetime of 1.3·10 -12 s) in an agreement with a recently measured vibrational line width. The mechanism behind the electron-hole pair excitations is found to be charge oscillations between the molecular 2π * resonance and the substrate, caused by the molecular vibration. Cluster size effects have been found to be negligible.", author = "Rantala, {T. T.} and A. Ros{\'e}n and B. Hellsing", year = "1986", doi = "10.1016/S0167-2991(09)61238-6", language = "English", volume = "26", pages = "173--181", journal = "Studies in Surface Science and Catalysis", issn = "0167-2991", publisher = "Elsevier BV", number = "C", } @article{a7870c001cb143619daa8cffedcd115b, title = "A full-potential linearized augmented plane wave study of the interaction of CO2 with α-Pu (020) surface nanolayers", abstract = "Adsorption of CO2 on α-Pu (020) surface nanolayers is investigated using GGA-DFT and the suite of software DMOL3 and WIEN2k. Completely dissociated configurations (C+O+O) exhibit the strongest binding with the surface (7.94 eV), followed by partially dissociated (CO+O) and molecular CO2 configurations (5.18 and 1.90 eV, respectively). For initial vertically upright orientations, final configuration of the CO 2 molecule does not change after optimization. For initial flat lying orientations, the final states correspond to bent geometry with a bond angle of ∼130°. For CO+O coadsorptions, the stable configurations correspond to CO dipole moment orientations of 105°-167° with respect to the normal surface.", keywords = "Adsorption, Alpha-Plutonium, Carbon Dioxide, Density Functional Theory, Nanolayers", author = "Jianguang Wang and Ray, {Asok K.}", year = "2014", doi = "10.1166/jctn.2014.3555", language = "English", volume = "11", pages = "1710--1717", journal = "Journal of Computational and Theoretical Nanoscience", issn = "1546-1955", publisher = "American Scientific Publishers", number = "7", } @article{bd59c2a435c34de59b075d477cfc007e, title = "Alginate microgels created by selective coalescence between core drops paired with an ultrathin shell", abstract = "We report a highly biocompatible and practical protocol to create alginate microgels for bioactive encapsulation. Double-emulsion drops composed of dual cores enclosed by an ultrathin shell are prepared in a capillary microfluidic device, which exhibit selective coalescence between the cores. When the cores are laden with alginate precursors and divalent ions, respectively, coalescence leads to the formation of alginate microgels in the fused core of double-emulsion drops. The microgel can be rapidly released into a continuous water phase by rupturing the liquid shell. This method neither involves any toxic chemical cues for gelation nor long-term exposure to oil, thereby providing highly biocompatible encapsulation.", author = "Lee, {Tae Yong} and Praveenkumar Ramasamy and Oh, {You Kwan} and Kyubock Lee and Kim, {Shin Hyun}", year = "2016", doi = "10.1039/c6tb00580b", language = "English", volume = "4", pages = "3232--3238", journal = "Journal of Materials Chemistry B", issn = "2050-750X", publisher = "Royal Society of Chemistry", number = "19", } @article{7e9a6c2d1af4455fbdecf3dba5ec9f05, title = "Alpha radiation-induced luminescence by am-241 in aqueous nitric acid solution", abstract = "When exposed to air, alpha particles cause the production of light by exciting the molecules surrounding them. This light, the radioluminescence, is indicative of the presence of alpha radiation, thus allowing for the optical sensing of alpha radiation from distances larger than the few centimeters an alpha particle can travel in air. While the mechanics of radioluminescence in air and other gas compositions is relatively well understood, the same cannot be said about the radioluminescence properties of liquids. Better understanding of the radioluminescence properties of liquids is essential to design methods for the detection of radioactively contaminated liquids by optical means. In this article, we provide radioluminescence images of Am-241 dissolved in aqueous nitric acid (HNO 3 ) solution and present the recorded radioluminescence spectrum with a maximum between and, and a steep decrease at the short wavelength side of the maximum. The shape of the spectrum resembles a luminescence process rather than Cerenkov light, bremsstrahlung, or other mechanisms with broadband emission. We show that the amount of light produced is about 150 times smaller compared to that of the same amount of Am-241 in air. The light production in the liquid is evenly distributed throughout the sample volume with a slight increase on the surface of the liquid. The radioluminescence intensity is shown to scale linearly with the Am-241 concentration and not be affected by the HNO 3 concentration.", keywords = "Alpha radiation, Americium, Liquid phase luminescence, Radioluminescence", author = "Thomas Kerst and Rikard Malmbeck and {lal Banik}, {Nidhu L.} and Juha Toivonen", year = "2019", month = "4", day = "1", doi = "10.3390/s19071602", language = "English", volume = "19", journal = "Sensors", issn = "1424-8220", publisher = "MDPI", number = "7", } @article{389dfed5d60f42a4ad19eca38d1bf70b, title = "Ambient-Pressure XPS Study of a Ni-Fe Electrocatalyst for the Oxygen Evolution Reaction", abstract = "Chemical analysis of solid-liquid interfaces under electrochemical conditions has recently become feasible due to the development of new synchrotron radiation techniques. Here we report the use of {"}tender{"} X-ray ambient-pressure X-ray photoelectron spectroscopy (APXPS) to characterize a thin film of Ni-Fe oxyhydroxide electrodeposited on Au as the working electrode at different applied potentials in 0.1 M KOH as the electrolyte. Our results show that the as-prepared 7 nm thick Ni-Fe (50{\%} Fe) film contains Fe and Ni in both their metallic as well as oxidized states, and undergoes further oxidation when the sample is subjected to electrochemical oxidation-reduction cycles. Metallic Fe is oxidized to Fe3+ and metallic Ni to Ni2+/3+. This work shows that it is possible to monitor the chemical nature of the Ni-Fe catalyst as a function of potential when the corresponding current densities are small. This allows for operando measurements just above the onset of OER; however, current densities as they are desired in photoelectrochemical devices (∼1-10 mA cm-2) could not be achieved in this work, due to ohmic losses in the thin electrolyte film. We use a two-dimensional model to describe the spatial distribution of the electrochemical potential, current density, and pH as a function of the position above the electrolyte meniscus, to provide guidance toward enabling the acquisition of operando APXPS at high current density. The shifts in binding energy of water with applied potential predicted by the model are in good agreement with the experimental values.", author = "Harri Ali-L{\"o}ytty and Louie, {Mary W.} and Singh, {Meenesh R.} and Lin Li and {Sanchez Casalongue}, {Hernan G.} and Hirohito Ogasawara and Crumlin, {Ethan J.} and Zhi Liu and Bell, {Alexis T.} and Anders Nilsson and Daniel Friebel", year = "2016", month = "2", day = "4", doi = "10.1021/acs.jpcc.5b10931", language = "English", volume = "120", pages = "2247--2253", journal = "Journal of Physical Chemistry C", issn = "1932-7447", publisher = "American Chemical Society ACS", number = "4", } @article{68af18a47c574a7980e16b12f28c50c9, title = "A microscopic view of the mechanisms of active transport across the cellular membrane", abstract = "Membrane transporters are molecular machines that couple active transport of their specific substrates to various sources of cellular energy through a set of highly coordinated protein conformational changes. The alternating-access mechanism of transport in these proteins, which ensures that the substrate is only accessible from one side of the membrane at any given time, relies on complex and global protein conformational changes that are also closely coupled to molecular events such as substrate binding and translocation. In this review, we describe the application of advanced molecular modeling and simulation technologies to a number of membrane transport proteins studied in our laboratory. The goal is to demonstrate the power of the methods in describing functionally relevant molecular events ranging from more localized events such as substrate binding and gating motions to large, global protein conformational changes governing the transition of the protein between major functional states.", keywords = "Conformational changes, Membrane transporters, Molecular dynamics, Nonequilibrium simulation, Primary transporters, Secondary transporters, Substrate binding", author = "Giray Enkavi and Jing Li and Pochao Wen and Sundarapandian Thangapandian and Mahmoud Moradi and Tao Jiang and Wei Han and Emad Tajkhorshid", year = "2014", doi = "10.1016/B978-0-444-63378-1.00004-5", language = "English", volume = "10", pages = "77--125", journal = "Annual Reports in Computational Chemistry", issn = "1574-1400", publisher = "Elsevier BV", } @article{4d7ca525b56e445f837730cfd1a3deb1, title = "Aminobenzylated 4-Nitrophenols as Antibacterial Agents Obtained from 5-Nitrosalicylaldehyde through a Petasis Borono-Mannich Reaction", abstract = "Multidrug-resistant bacteria are one of the current biggest threats to public health and are responsible for most nosocomial infections. Herein, we report the efficient and facile synthesis of antibacterial agents aminoalkylphenols, derived from 5-nitrosalicyladehyde and prepared through a Petasis borono-Mannich multicomponent reaction. Minimum inhibitory concentrations (MICs) as low as 1.23 μM for a chlorine derivative were determined for multidrug-resistant Gram-positive bacteria, namely, Staphylococcus aureus and Enterococcus faecalis, two of the main pathogens responsible for infections in a hospital environment. The most promising antibacterial agents were further tested against eight strains of four Gram-positive species in order to elucidate their antibacterial broadness. In vitro cytotoxicity assays of the most active aminoalkylphenol revealed considerably lower toxicity against mammalian cells, as concentrations one order of magnitude higher than the determined MICs were required to induce human keratinocyte cell death. The phenol moiety was verified to be important in deeming the antibacterial properties of the analyzed compounds, although no correlation between such properties and their antioxidant activity was observed. A density functional theory computational study substantiated the ability of aminoalkylphenols to serve as precursors of ortho-quinone methides.", author = "Tatu Rimpil{\"a}inen and Joana Andrade and Alexandra Nunes and Epole Ntungwe and Fernandes, {Ana S.} and Vale, {Joao R.} and Joao Rodrigues and Gomes, {Joao Paulo} and Patricia Rijo and Candeias, {Nuno R.}", year = "2018", month = "11", day = "29", doi = "10.1021/acsomega.8b02381", language = "English", volume = "3", pages = "16191--16202", journal = "ACS Omega", issn = "2470-1343", publisher = "American Chemical Society ACS", number = "11", } @article{9fb5ff59fbd24a8d896a99d9a57257d0, title = "An activity recognition framework deploying the random forest classifier and a single optical heart rate monitoring and triaxial accelerometer wrist-band", abstract = "Wrist-worn sensors have better compliance for activity monitoring compared to hip, waist, ankle or chest positions. However, wrist-worn activity monitoring is challenging due to the wide degree of freedom for the hand movements, as well as similarity of hand movements in different activities such as varying intensities of cycling. To strengthen the ability of wrist-worn sensors in detecting human activities more accurately, motion signals can be complemented by physiological signals such as optical heart rate (HR) based on photoplethysmography. In this paper, an activity monitoring framework using an optical HR sensor and a triaxial wrist-worn accelerometer is presented. We investigated a range of daily life activities including sitting, standing, household activities and stationary cycling with two intensities. A random forest (RF) classifier was exploited to detect these activities based on the wrist motions and optical HR. The highest overall accuracy of 89.6 ± 3.9{\%} was achieved with a forest of a size of 64 trees and 13-s signal segments with 90{\%} overlap. Removing the HR-derived features decreased the classification accuracy of high-intensity cycling by almost 7{\%}, but did not affect the classification accuracies of other activities. A feature reduction utilizing the feature importance scores of RF was also carried out and resulted in a shrunken feature set of only 21 features. The overall accuracy of the classification utilizing the shrunken feature set was 89.4 ± 4.2{\%}, which is almost equivalent to the above-mentioned peak overall accuracy.", keywords = "Accelerometer, Activity recognition, Context awareness, Machine learning, Photoplethysmography, Random forest, Wrist-worn sensors", author = "Saeed Mehrang and Julia Pietil{\"a} and Ilkka Korhonen", year = "2018", month = "2", day = "22", doi = "10.3390/s18020613", language = "English", volume = "18", journal = "Sensors", issn = "1424-8220", publisher = "MDPI", number = "2", } @article{b62ab9758c304578871b20c0905df4df, title = "Analysis of free, mono- and diacetylated polyamines from human urine by LC-MS/MS", abstract = "Polyamines are promising biochemical markers of cancer and many other pathophysiological conditions, and thus their concentrations in biological fluids are a matter of interest. However, since the concentrations of these compounds are low, their quantitation is typically based on methods requiring laborious sample preparation. Here we developed and validated an LC-MS/MS method to analyze simultaneously free (DAP, PUT, CAD, SPD, SPM) monoacetylated (AcPUT, AcCAD, N1AcSPD, N8AcSPD, N1AcSPM) and diacetylated (DiAcPUT, DiAcCAD, DiAcSPD, DiAcSPM) polyamines from human urine without the need for derivatization. Deuterium labeled polyamines were the internal standards for each analyte. Diluted urine samples spiked with internal standards were filtered through a strong anion exchange resin prior to LC-MS/MS analysis. The chromatographic separation of 14 polyamines was achieved in 12min on C18 column with 0.1{\%} HFBA (v/v) as the ion-pairing agent and a water-acetonitrile gradient. Ionization was performed with positive electrospray ionization (ESI) and detection was with a triple quadrupole mass spectrometer with selected reaction monitoring. Calibration curves ranged from up to 5 to 10,000nM. The accuracy and precision of the method were determined using urine based quality control samples, and matrix effects were examined by using standard addition methods. This novel method is suitable for elucidating differences in urinary polyamine excretion in cancer patients and healthy humans.", keywords = "Cancer diagnostic markers, Liquid chromatography-tandem mass spectrometry, N-acetylated, Polyamines, Prostate cancer, Urine", author = "H{\"a}kkinen, {Merja R.} and Antti Roine and Seppo Auriola and Antti Tuokko and Erik Veskim{\"a}e and Kein{\"a}nen, {Tuomo A.} and Terho Lehtim{\"a}ki and Niku Oksala and Jouko Veps{\"a}l{\"a}inen", year = "2013", month = "12", day = "15", doi = "10.1016/j.jchromb.2013.10.009", language = "English", volume = "941", pages = "81--89", journal = "JOURNAL OF CHROMATOGRAPHY B: ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES", issn = "1570-0232", publisher = "Elsevier", } @article{19fbee9a35f6432a925491b57f0b174d, title = "Analysis of GaAsBi growth regimes in high resolution with respect to As/Ga ratio using stationary MBE growth", abstract = "The control of Bi incorporation and material properties in III-V-Bi alloys has proved challenging due to their high sensitivity to the epitaxial growth parameters. Here, we present a methodology for determining the variation in the Ga, As, and Bi fluxes and the temperature across a stationary substrate in molecular beam epitaxy. By correlating the flux distributions with material properties, we identify distinct regimes for epitaxy of GaAsBi. In particular, we devise a detailed image of the interplay between Bi incorporation and structural properties of a bulk GaAs 0.96 Bi 0.04 layer grown on GaAs(1 0 0) with respect to the As/Ga ratio. The influence of As/Ga is analyzed with high resolution over the important stoichiometric range (i.e. As/Ga = 0.6–1.6). Growth outside the near-stoichiometric As/Ga regime leads to decreased Bi incorporation, decreased structural quality and the formation of Ga, Ga/Bi or Bi droplets. On the other hand, growth at As/Ga = 1.00–1.17 leads to maximized material quality. For this regime, the surface roughness is further optimized by fine-tuning the As/Ga ratio to suppress surface mounding to a value of 0.5 nm. The results reveal the extreme sensitivity of GaAsBi growth to small variations in the As/Ga ratio, and demonstrate the applicability of stationary growth in studying these effects.", keywords = "A3. Molecular beam epitaxy, B1. Bismuth compounds, B2. Semiconducting III-V materials, B2. Semiconducting ternary compounds", author = "J. Puustinen and J. Hilska and M. Guina", year = "2019", month = "4", day = "1", doi = "10.1016/j.jcrysgro.2019.01.010", language = "English", volume = "511", pages = "33--41", journal = "Journal of Crystal Growth", issn = "0022-0248", publisher = "Elsevier", } @article{65e6f0d0f8714a11a6da4d7b08a1dd3d, title = "Analytical Expressions for Spring Constants of Capillary Bridges and Snap-in Forces of Hydrophobic Surfaces", abstract = "When a force probe with a small liquid drop adhered to its tip makes contact with a substrate of interest, the normal force right after contact is called the snap-in force. This snap-in force is related to the advancing contact angle or the contact radius at the substrate. Measuring snap-in forces has been proposed as an alternative to measure the advancing contact angles of surfaces. The snap-in occurs when the distance between the probe surface and the substrate is hS, which is amenable to geometry, assuming the drop was a spherical cap before snap-in. Equilibrium is reached at a distance hE < hS. At equilibrium, the normal force F = 0, and the capillary bridge is a spherical segment, amenable again to geometry. For a small normal displacement Δh = h - hE, the normal force can be approximated with F ≈ -k1Δh or F ≈ -k1Δh - k2Δh2, where k1 = -∂F/∂h and k2 = -1/2·∂2F/∂h2 are the effective linear and quadratic spring constants of the bridge, respectively. Analytical expressions for k1,2 are found using Kenmotsu's parameterization. Fixed contact angle and fixed contact radius conditions give different forms of k1,2. The expressions for k1 found here are simpler, yet equivalent to the earlier derivation by Kusumaatmaja and Lipowsky (2010). Approximate snap-in forces are obtained by setting Δh = hS - hE. These approximate analytical snap-in forces agree with the experimental data from Liimatainen et al. (2017) and a numerical method based on solving the shape of the interface. In particular, the approximations are most accurate for super liquid-repellent surfaces. For such surfaces, readers may find this new analytical method more convenient than solving the shape of the interface numerically.", author = "Veikko Sariola", year = "2019", month = "6", day = "4", doi = "10.1021/acs.langmuir.9b00152", language = "English", volume = "35", pages = "7129--7135", journal = "Langmuir", issn = "0743-7463", publisher = "AMER CHEMICAL SOC", number = "22", } @article{0dfe3dc1adfa415697d0d028ce3081fb, title = "An automated algorithm for reliable equation of state fitting of magnetic systems", abstract = "In computational physics and materials science ground-state properties are often extracted from an equation of state fit to energy-volume data. Magnetic systems often have multiple magnetic phases present in the energy-volume data, which poses a challenge for the fitting approach because the results are sensitive to the selection of included fitting points. This is because practically all popular equation of state fitting functions, such as Murnaghan and Birch-Murnaghan, assume just one phase and therefore cannot correctly fit magnetic energy-volume data that contains multiple phases. When fitting magnetic energy-volume data it is therefore important to select the range of fitting points in such a way that only points from the one relevant phase are included. We present a simple algorithm that makes the point selection automatically. Selecting fitting points automatically removes human bias and should also be useful for large-scale projects where selecting all fitting points by hand is not feasible.", keywords = "EOS, Equation of state fitting", author = "H. Lev{\"a}m{\"a}ki and L.-Y. Tian and L. Vitos and M. Ropo", year = "2019", doi = "10.1016/j.commatsci.2018.09.026", language = "English", volume = "156", pages = "121--128", journal = "Computational Materials Science", issn = "0927-0256", publisher = "Elsevier", } @article{f309e1526b6d44a39304796107e41796, title = "An electro-optically tunable Bragg reflector based on liquid crystals", abstract = "In this paper we report the analysis of a distributed feedback guided-wave reflector in liquid crystals and we describe the main properties of the device. The device is based on a comb-shaped interdigitated electrodes and a liquid crystal slab. The device shows a wide tuning range exceeding 100 nm covering C and L bands for wavelength division multiplexing.", keywords = "electro-optic effect, liquid crystals, Optical waveguides", author = "G. Gilardi and R. Asquini and A. D'Alessandro and G. Assanto", year = "2011", doi = "10.1080/15421406.2011.581137", language = "English", volume = "549", pages = "62--68", journal = "Molecular Crystals and Liquid Crystals", issn = "1542-1406", publisher = "Taylor & Francis", } @article{69ed39ba74a04d52be4d664706bca069, title = "Anomalous Auger-electron spectra of metallic calcium", abstract = "A1 Kα-excited L2, 3 MM and L2, 3 MV Auger-electron spectra of Ca have been measured in ultrahigh vacuum from a metallic sample evaporated onto an Ag substrate. An interpretation of the spectra is made by applying a line-fitting procedure. The lineshape and the solid-state-free-atom kinetic-energy shift are also studied. The extrinsic loss structure in the L2, 3 MM Auger-electron emission is found to be similar to that in 2p photoelectron emission. Spin-density-functional (SDF) calculations for the singularity index describing the intrinsic lineshape give a value of ∼ 0.35 for both processes. Thus the experimental 2p 3 2 photoelectron line broadened from 1.2 to ∼ 5 eV FWHM has been used as a standard line in the line fitting of the L2, 3MM transitions. The term splitting of the L2, 3 M2, 3 M2, 3 transition is larger than in the corresponding free-atom spectrum. This result is also supported by the SDF calculations. The L2, 3 M2, 3 V spectrum is anomalously sharp, probably both because of the structure of the local density of states at the site of the core-ionized atom and because of differences in the transition probabilities into the different parts of the band. The experimental solid-state shift is 20.3 eV for the L2, 3 M2,3 M2, 3:1 D transition, and the binding-energy shifts are 8.3 and 6.1 eV for the 2p and 3p levels, respectively. The SDF shifts for the above transitions are 19.9 (configurational average), 9.4 and 8.0 eV, consecutively, in agreement with the experimental values. The calculations also show a localized d-type (atomic-like) structure for the screening of the initial- and final-state core hole (s). This is the origin of the large values of both the singularity index and the solid-state shift.", author = "J. V{\"a}yrynen and Rantala, {T. T.} and E. Minni and E. Suoninen", year = "1983", doi = "10.1016/0368-2048(83)85077-4", language = "English", volume = "31", pages = "293--305", journal = "Journal of Electron Spectroscopy and Related Phenomena", issn = "0368-2048", publisher = "Elsevier", number = "3", } @article{f1240ba9778148059475cbbf8ccb01dc, title = "A novel thermotropic elastomer based on highly-filled LDH-SSB composites", abstract = "Elastomeric composites are prepared based on solution styrene butadiene elastomer and zinc-aluminium layered double hydroxides (LDH), using a conventional sulphur cure system. Up to 100 parts per hundred rubber of LDH are incorporated into the elastomer matrix. The composites exhibit an interesting phenomenon of thermoreversible transparency, i.e. the transparent sample becomes opaque at warm condition and restores the transparency at room temperature. The transparency is found to be increased as the amount of LDH was increased. The addition of LDH gradually improved the mechanical, dynamic mechanical performance and thermal stability of the base elastomer. These developped elastomers could be utilised as smart materials in different applications", author = "Amit Das and George, {Jinu Jacob} and Burak Kutlu and Andreas Leuteritz and Wang, {De Yi} and Sandip Rooj and Ren{\'e} Jurk and Ramanujam Rajeshbabu and St{\"o}ckelhuber, {Klaus Werner} and Vassilios Galiatsatos and Gert Heinrich", year = "2012", month = "2", day = "27", doi = "10.1002/marc.201100735", language = "English", volume = "33", pages = "337--342", journal = "Macromolecular Rapid Communications", issn = "1022-1336", publisher = "Wiley-VCH Verlag", number = "4", } @article{7b7d185b362c4dd1b7caf1d3566fbf5a, title = "A Pentacene-based Nanotube Displaying Enriched Electrochemical and Photochemical Activities", abstract = "Unlike previously well-studied, acyclic pentacene oligomers, the first synthesis of a cyclic pentacene trimer with a fixed tubular conformation is reported. A short-step synthesis starting from common pentacenequinone yielded the target molecule with a 1.5 nanometer length and a subnanometer pore. Steady-state spectroscopic analyses revealed that the close proximity of the non-conjugated, three pentacene chromophores allows the nanotube to display stepwise electrochemical/chemical oxidation characteristics. Furthermore, time-resolved transient absorption measurements elucidated the generation of an excited triplet state of the nanotube, with high quantum yield reaching about 180 {\%} through intramolecular singlet fission and a very long triplet lifetime.", keywords = "macrocycles, nanotubes, pentacene, singlet fission, triplet states", author = "Kiyonori Kuroda and Kohei Yazaki and Yuya Tanaka and Munetaka Akita and Hayato Sakai and Taku Hasobe and Tkachenko, {Nikolai V.} and Michito Yoshizawa", year = "2019", month = "1", doi = "10.1002/anie.201812976", language = "English", volume = "58", pages = "1115--1119", journal = "Angewandte Chemie (International Edition)", issn = "1433-7851", publisher = "Wiley-VCH Verlag", number = "4", } @article{38dcc944cd7b44bf91df0d35414d6a9d, title = "A potential nonthrombogenic small-diameter vascular scaffold with polyurethane/poly(ethylene glycol) hybrid materials by electrospinning technique", abstract = "A small-diameter vascular graft (inner diameter 4 mm) was fabricated from polyurethane (PU) and poly(ethylene glycol) (PEG) solutions by electrospinning technology. The fiber diameter decreased from 1023±185 nm to 394±106 nm with increasing weight ratio of PEG in electrospinning solutions. The PU/PEG scaffolds showed randomly nanofibrous morphology and well-interconnected porous structure. The hydrophilicity of these scaffolds was improved significantly with increasing weight ratio of PEG. The mechanical properties of electrospun PU/PEG scaffolds were obviously different from that of pure PU scaffold, which was caused by plasticizing or hardening effect imparted by PEG composition. Under hydrated state, the PU/PEG scaffolds demonstrated low mechanical performance due to the hydrophilic property of materials. Compared with dry PU/PEG scaffolds with the same weight ratio of PEG, the tensile strength and elastic modulus of hydrated PU/PEG scaffolds decreased significantly, while the elongation at break increased. The results demonstrated that the electrospun PU/PEG hybrid tubular scaffolds are potential candidates for artificial blood vessels.", keywords = "Electrospinning, Nanofiber, Poly(ethylene glycol), Polyurethane, Vascular scaffold", author = "Heyun Wang and Yakai Feng and Haiyang Zhao and Zichen Fang and Musammir Khan and Jintang Guo", year = "2013", month = "2", doi = "10.1166/jnn.2013.6051", language = "English", volume = "13", pages = "1578--1582", journal = "Journal Nanoscience and Nanotechnology", issn = "1533-4880", publisher = "American Scientific Publishers", number = "2", } @article{a121315ae14d4ae7aecb0092ed84daa1, title = "Appropriate pricing policy needed worldwide for improving water services infrastructure", abstract = "This article highlights the enormous and growing gap between the projected and required financing of water services infrastructure, which is caused by unviable pricing and/or costrecovery regimes. Globally there is a growing funding gap in rehabilitation, renewal, and replacement of aging water infrastructure and the need for future greenfield investments. Underpricing of water services and the need for rehabilitation seem to be worldwide phenomena. There are diverse constraints in OECD (Organisation for Economic Co-Operation and Development) and non-OECD countries contributing to underpriced water services; however, the message is clear: the global water industry must stop underpricing precious water resources. Future enjoyment of sustainable water services will require customers to bear all or at least a major part of the costs. Better awareness of broader economic and social benefits of water supply, and particularly of sanitation, also will be needed.", keywords = "Aging and deteriorating infrastructure, Pricing, Sustainability, Sustainable cost recovery, Underpricing, Water services infrastructure", author = "Hukka, {Jarmo J.} and Katko, {Tapio S.}", year = "2015", month = "1", day = "1", doi = "10.5942/jawwa.2015.107.0007", language = "English", volume = "107", pages = "E37--E46", journal = "Journal American Water Works Association", issn = "0003-150X", publisher = "American Water Works Association", number = "1", } @article{157c4ccb776c4caaa0bab7cc88d17e28, title = "Aqueous guanidinium-carbonate interactions by molecular dynamics and neutron scattering: Relevance to ion-protein interactions", abstract = "Guanidinium carbonate was used in this study as a simple proxy for the biologically relevant arginine-carbonate interactions in water. Molecular dynamics (MD) simulations of guanidinium carbonate were performed with nonpolarizible water using two implementations of the ion force fields. In the first, the ions had full charges, while in the second, the ions had reduced charges in order to effectively account for electronic polarization effects of water. The results from the simulations were then compared to data from previous neutron scattering experiments. It was found that there were significant discrepancies between the full charge force field MD simulations and the experimental results due to excessive ion pairing and clustering in the former. In contrast, reducing the ionic charges yields a more regular solution with a simulated structure, which fits well the experimental data.", author = "Mario Vazdar and Pavel Jungwirth and Mason, {Philip E.}", year = "2013", month = "2", day = "14", doi = "10.1021/jp310719g", language = "English", volume = "117", pages = "1844--1848", journal = "Journal of Physical Chemistry Part B", issn = "1520-6106", publisher = "American Chemical Society", number = "6", } @article{e323545991174460b69084690a6076a0, title = "Architectures and codecs for real-time light field streaming", abstract = "Light field 3D displays represent a major step forward in visual realism, providing glasses-free spatial vision of real or virtual scenes. Applications that capture and process live imagery have to process data captured by potentially tens to hundreds of cameras and control tens to hundreds of projection engines making up the human perceivable 3D light field using a distributed processing system. The associated massive data processing is difficult to scale beyond a specific number and resolution of images, limited by the capabilities of the individual computing nodes. The authors therefore analyze the bottlenecks and data flow of the light field conversion process and identify possibilities to introduce better scalability. Based on this analysis they propose two different architectures for distributed light field processing. To avoid using uncompressed video data all along the processing chain, the authors also analyze how the operation of the proposed architectures can be supported by existing image/video codecs.", author = "Kov{\'a}cs, {P{\'e}ter Tam{\'a}s} and Alireza Zare and Tibor Balogh and Robert Bregovic and Atanas Gotchev", year = "2017", month = "1", day = "1", doi = "10.2352/J.ImagingSci.Technol.2017.61.1.010403", language = "English", volume = "61", journal = "Journal of Imaging Science and Technology", issn = "1062-3701", publisher = "I S & T-SOC IMAGING SCIENCE TECHNOLOGY", number = "1", } @article{82c892d5268649fba65638a21cac6be3, title = "Arrhenius analysis of anisotropic surface self-diffusion on the prismatic facet of ice", abstract = "We present an Arrhenius analysis of self-diffusion on the prismatic surface of ice calculated from molecular dynamics simulations. The six-site water model of Nada and van der Eerden was used in combination with a structure-based criterion for determining the number of liquid-like molecules in the quasi-liquid layer. Simulated temperatures range from 230 K-287 K, the latter being just below the melting temperature of the model, 289 K. Calculated surface diffusion coefficients agree with available experimental data to within quoted precision. Our results indicate a positive Arrhenius curvature, implying a change in the mechanism of self-diffusion from low to high temperature, with a concomitant increase in energy of activation from 29.1 kJ mol -1 at low temperature to 53.8 kJ mol -1 close to the melting point. In addition, we find that the surface self-diffusion is anisotropic at lower temperatures, transitioning to isotropic in the temperature range of 240-250 K. We also present a framework for self-diffusion in the quasi-liquid layer on ice that aims to explain these observations.", author = "Ivan Gladich and William Pfalzgraff and Ondřej Marš{\'a}lek and Pavel Jungwirth and Martina Roeselov{\'a} and Steven Neshyba", year = "2011", month = "11", day = "28", doi = "10.1039/c1cp22238d", language = "English", volume = "13", pages = "19960--19969", journal = "Physical Chemistry Chemical Physics", issn = "1463-9076", publisher = "Royal Society of Chemistry", number = "44", } @article{44f3f0f8d1d34d17829e459730e4e020, title = "A supramolecular approach to photoresponsive thermo/solvoplastic block copolymer elastomers", abstract = "With the aim of preparing supramolecular photoresponsive block copolymer elastomers, a series of ABA triblock copolymers with a poly(n-butyl acrylate) (PnBA) middle block and poly(dimethylaminoethyl methacrylate) (PDMAEMA or PDM) outer blocks were synthesized by atom transfer radical polymerization (ATRP), followed by PDM quaternization (giving PDMQ-PnBA-PDMQ) and then by ionic complexation with methyl orange (MO), an azo-containing and sulfonate-functionalized commercially available compound (giving PDMQ/MO-PnBA-PDMQ/MO). The PnBA block, which has a subambient glass transition, and the quaternized and complexed blocks, which have high glass transitions, form phase-separated soft and hard blocks, respectively. Simple elasticity tests of solvent-cast films show that the PDMQ/MO-PnBA-PDMQ/MO with hard block content between 18 and 29 wt {\%} (as well as PDMQ-PnBA-PDMQ with 18 wt {\%} hard block content) have significant elastomeric character. AFM and TEM (atomic force and transmission electron microscopies) of spin-coated films show a correlation between the elastomeric character and morphologies where the hard block forms a dispersed minority phase (spherical and/or short cylindrical domains). A continuous hard phase is observed for a hard block content of around 37 wt {\%}; these materials show no significant elasticity. Reversible photoisomerization, with relatively high cis isomer content in the photostationary state, was also demonstrated.", author = "Xin Wang and Jaana Vapaavuori and Yue Zhao and Bazuin, {C. Geraldine}", year = "2014", month = "10", day = "28", doi = "10.1021/ma501278b", language = "English", volume = "47", pages = "7099--7108", journal = "Macromolecules", issn = "0024-9297", publisher = "American Chemical Society", number = "20", } @article{98073ab240a14ac7ad336a9eb9222899, title = "A Three-Component Assembly Promoted by Boronic Acids Delivers a Modular Fluorophore Platform (BASHY Dyes)", abstract = "A multicomponent reaction, symbolized on the cover by a puzzle, was used to prepare a molecularly diverse series of boron-containing heterocyclic dyes [boronic acid salicylidenehydrazone (BASHY) dyes]. The dyes are strongly fluorescent in the green-yellow spectral range and were applied in cell-staining protocols to visualize lipid droplets (as shown in the background of the picture). More information can be found in the Full Paper by U.Pischel, et al. (DOI: 10.1002/chem.201503943).", author = "Santos, {F{\'a}bio M F} and Rosa, {Jo{\~a}o N.} and Candeias, {Nuno R.} and Carvalho, {C{\'a}tia Parente} and Matos, {Ana I.} and Ventura, {Ana E.} and Florindo, {Helena F.} and Silva, {Liana C.} and Uwe Pischel and Gois, {Pedro M P}", year = "2016", doi = "10.1002/chem.201503943", language = "English", volume = "22", pages = "1631--1637", journal = "Chemistry: A European Journal", issn = "0947-6539", publisher = "WILEY-V C H VERLAG GMBH", number = "5", } @article{933bd4afc3f94106a408e626531cb58e, title = "Atomic-level characterization of transport cycle thermodynamics in the glycerol-3-phosphate: Phosphate antiporter", abstract = "Membrane transporters actively translocate their substrate by undergoing large-scale structural transitions between inward-(IF) and outward-facing (OF) states ('alternating-access' mechanism). Despite extensive structural studies, atomic-level mechanistic details of such structural transitions, and as importantly, their coupling to chemical events supplying the energy, remain amongst the most elusive aspects of the function of these proteins. Here we present a quantitative, atomic-level description of the functional thermodynamic cycle for the glycerol-3-phosphate:phosphate antiporter GlpT by using a novel approach in reconstructing the free energy landscape governing the IF{\^a} †{"}OF transition along a cyclic transition pathway involving both apo and substrate-bound states. Our results provide a fully atomic description of the complete transport process, offering a structural model for the alternating-access mechanism and substantiating the close coupling between global structural transitions and local chemical events.", author = "Mahmoud Moradi and Giray Enkavi and Emad Tajkhorshid", year = "2015", month = "9", day = "29", doi = "10.1038/ncomms9393", language = "English", volume = "6", journal = "Nature Communications", issn = "2041-1723", publisher = "Nature Publishing Group", } @article{0b41af3408b8481984b195f2ca9a1bfc, title = "Azobenzene photomechanics: Prospects and potential applications", abstract = "The change in shape inducible in some photo-reversible molecules using light can effect powerful changes to a variety of properties of a host material. This class of reversible light-switchable molecules includes molecules that photodimerize, such as coumarins and anthracenes; those that allow intra-molecular photo-induced bond formation, such as fulgides, spiro-pyrans, and diarylethenes; and those that exhibit photo-isomerization, such as stilbenes, crowded alkenes, and azobenzenes. The most ubiquitous natural molecule for reversible shape change, however, and perhaps the inspiration for all artificial bio-mimics, is the rhodopsin/retinal protein system that enables vision, and this is the quintessential reversible photo-switch for performance and robustness. Here, the small retinal molecule embedded in a cage of rhodopsin helices isomerizes from a cis geometry to a trans geometry around a C=C double bond with the absorption of just a single photon. The modest shape change of just a few angstroms is quickly amplified and sets off a cascade of larger shape and chemical changes, eventually culminating in an electrical signal to the brain of a vision event, the energy of the input photon amplified many thousands of times in the process. Complicated biochemical pathways then revert the trans isomer back to cis, and set the system back up for another cascade upon subsequent absorption. The reversibility is complete, and many subsequent cycles are possible. The reversion mechanism back to the initial cis state is complex and enzymatic, hence direct application of the retinal/rhodopsin photo-switch to engineering systems is difficult. Perhaps the best artificial mimic of this strong photo-switching effect however in terms of reversibility, speed, and simplicity of incorporation, is azobenzene. Trans and cis states can be switched in microseconds with low-power light, reversibility of 10 5 and 10 6 cycles is routine before chemical fatigue, and a wide variety of molecular architectures is available to the synthetic materials chemist, permitting facile anchoring and compatibility, as well as chemical and physical amplification of the simple geometric change. This review article focuses on photo-mechanical effect taking place in various material systems incorporating azobenzene. The photo-mechanical effect can be defined as reversible change in shape by absorption of light, which results in a significant macroscopic mechanical deformation, and reversible mechanical actuation, of the host material. Thus, we exclude simple thermal expansion effects, reversible but non-mechanical photo-switching or photo-chemistry, as well as the wide range of optical and electro-optical switching effects for which good reviews exist elsewhere. Azobenzene-based material systems are also of great interest for light energy harvesting applications across much of the solar spectrum, yet this emerging field is still in an early enough stage of research output as to not yet warrant review, but we hope that some of the ideas put forward here toward promising future directions of research, will help guide the field.", keywords = "Azobenzene, Light harvesting, Liquid crystals, Photochemistry, Photomechanics, Thin films", author = "Zahid Mahimwalla and Yager, {Kevin G.} and Mamiya, {Jun Ichi} and Atsushi Shishido and Arri Priimagi and Barrett, {Christopher J.}", year = "2012", month = "11", doi = "10.1007/s00289-012-0792-0", language = "English", volume = "69", pages = "967--1006", journal = "Polymer Bulletin", issn = "0170-0839", publisher = "Springer Verlag", number = "8", } @article{1750a48bc9684fee96b5f48e30cbe16b, title = "Azopolymer-based micro- and nanopatterning for photonic applications", abstract = "Azopolymers comprise a unique materials platform, in which the photoisomerization reaction of azobenzene molecules can induce substantial material motions at molecular, mesoscopic, and even macroscopic length scales. In particular, amorphous azopolymer films can form stable surface relief patterns upon exposure to interfering light. This allows obtaining large-area periodic micro- and nanostructures in a remarkably simple way. Herein, recent progress in the development of azopolymer-based surface-patterning techniques for photonic applications is reviewed. Starting with a thin azopolymer layer, one can create a variety of photonic elements, such as diffraction gratings, microlens arrays, plasmonic sensors, antireflection coatings, and nanostructured light-polarization converters, either by using the azopolymer surface patterns themselves as optical elements or by utilizing them to microstructure or nanostructure other materials. Both of these domains are covered, with the aim of triggering further research in this fascinating field of science and technology that is far from being harnessed. {\circledC} 2013 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2014, 52, 163-182 The aim of this review is to cover the existing research and trigger future research on the development of azopolymer-based micro- and nanopatterning techniques for applications in photonics. These techniques exploit a remarkably simple inscription of large-area surface relief gratings on azopolymer films. Starting with such an azopolymer pattern, one can create a variety of photonic elements, including diffraction gratings, distributed Bragg reflectors, microlens arrays, plasmonic sensors, antireflection coatings, and nanostructured converters of light polarization.", keywords = "azo polymers, isomer/isomerization, lithography, nanotechnology, periodic arrays, photonics; surface-relief grating", author = "Arri Priimagi and Andriy Shevchenko", year = "2014", month = "2", day = "1", doi = "10.1002/polb.23390", language = "English", volume = "52", pages = "163--182", journal = "Journal of Polymer Science. Part B, Polymer Physics", issn = "0887-6266", publisher = "Wiley", number = "3", } @article{5e74c9119da44f13bb6a9fc9f07ab186, title = "Ballistic and numerical simulation of impacting goods on conveyor belt rubber", abstract = "Impact loading is an important process in the transport industry as it causes wear and failure of critical components. Conveyor belts are of particular importance as they are used in practically every industry where large quantities of goods are moved over short (<10 m) or long distances (>1 km). To investigate stress levels inside the material during impact loading, a gas gun was utilized to shoot 9 mm spherical steel balls onto the surface of a rubber conveyor belt. A high speed video recording system was employed in order to determine penetration depth and dissipated energy of the steel ball. Maximal penetration depths of up to 3.9 mm and maximal dissipated energies of up to 86.8 {\%} were measured. Additionally, a numerical simulation using smooth particle applied mechanics was conducted and compared to the experimental results obtained with the gas gun. The calculated von Mises stresses affected the conveyor belts up to a maximum depth of 8.8 mm with at least 20 MPa. Maximum von Mises stresses were calculated to reach 60 MPa.", keywords = "Ballistic impact, Conveyor belt, Rubber, Simulation, Tribology", author = "W. Molnar and S. Nugent and M. Lindroos and M. Apostol and M. Varga", year = "2015", doi = "10.1016/j.polymertesting.2014.12.001", language = "English", volume = "42", pages = "1--7", journal = "Polymer Testing", issn = "0142-9418", publisher = "ELSEVIER SCI LTD", } @article{b19683088e6941e19772194c0c049dc9, title = "Batch dark fermentative hydrogen production from grass silage: The effect of inoculum, pH, temperature and VS ratio", abstract = "The potential for fermentative hydrogen (H2) production from grass silage was evaluated in laboratory batch assays. First, two different inocula (from a dairy farm digester and digested sewage sludge) were studied with and without prior heat treatment and pH adjustment. Only the inoculum from the dairy farm digester produced H2 from grass silage. Without heat treatment, methane (CH4) was mainly produced, but heat treatment efficiently inhibited CH4 production. pH adjustment to 6 further increased H2 production. The effects of initial pH (4, 5 and 6), temperature (35, 55 and 70 {ring operator} C) and the substrate to inoculum volatile solids (VS) ratio (henceforth VS ratio) (1:1; 1.5:1 and 2:1) on H2 production from grass silage were evaluated with heat-treated dairy farm digester sludge as inoculum. Optimal pH was found to be between 5 and 6, while at pH 4 no H2 was formed. The highest H2 yield was achieved at 70 {ring operator} C. H2 production also increased when the VS ratio was increased. However, the overall energy value of H2 compared to that of CH4 production remained low.", keywords = "Fermentative hydrogen production, Grass silage, Heat treatment, pH, Temperature, VS ratio", author = "Outi Pakarinen and Annimari Lehtom{\"a}ki and Jukka Rintala", year = "2008", month = "1", doi = "10.1016/j.ijhydene.2007.10.008", language = "English", volume = "33", pages = "594--601", journal = "International Journal of Hydrogen Energy", issn = "0360-3199", publisher = "Elsevier", number = "2", } @article{f650b8505fb74d2da1499367228ca5e4, title = "Bayesian inversion of a forest reflectance model using Sentinel-2 and Landsat 8 satellite images", abstract = "The inversion of reflectance models is a generalizable tool to obtain estimates on forest biophysical parameters, such as leaf area index, with theoretically little information need from a study area, instead relying on the knowledge about physical processes in the forest radiation regime. The use of prior information can greatly improve the reflectance model inversion, however, the literature does not yet provide much information on the selection of priors and their influence on the inversion results. In this study, we used a Bayesian approach to invert the PARAS forest reflectance model and retrieve leaf area index from Sentinel-2 MSI and Landsat 8 OLI multispectral satellite images. The PARAS model is based on the theory of spectral invariants, which describes the influence of wavelength-independent parameters on forest radiative transfer. The Bayesian inversion approach is highly flexible, provides uncertainty quantification, and enables the explicit incorporation of prior knowledge into the inversion process. We found that the choice of prior information is crucial in inverting a forest reflectance model to predict leaf area index. Regularizing and informative priors for leaf area index strongly improved the predictions, relative to an uninformative prior, in that they counteracted the saturation effect of the optical signal occuring at high values for leaf area index. The predictions of leaf area index were more accurate for Landsat 8 than for Sentinel-2, due to potential inconsistencies in the visible bands of Sentinel-2 in our data, and the higher spectral resolution.", keywords = "Bayesian inversion, Clumping, Forest reflectance, Landsat 8, Leaf area index, PARAS, Recollision probability, Sentinel-2, Spectral invariants", author = "Daniel Schraik and Petri Varvia and Lauri Korhonen and Miina Rautiainen", year = "2019", month = "8", day = "1", doi = "10.1016/j.jqsrt.2019.05.013", language = "English", volume = "233", pages = "1--12", journal = "JOURNAL OF QUANTITATIVE SPECTROSCOPY AND RADIATIVE TRANSFER", issn = "0022-4073", publisher = "Elsevier", } @article{6847b061f03549a487ef925a7635f863, title = "Beaming random lasers with soliton control", abstract = "Random lasers are resonator-less light sources where feedback stems from recurrent scattering at the expense of spatial profile and directionality. Suitably-doped nematic liquid crystals can random lase when optically pumped near resonance(s); moreover, through molecular reorientation within the transparency region, they support self-guided optical spatial solitons, i.e., light-induced waveguides. Here, we synergistically combine solitons and collinear pumping in weakly scattering dye-doped nematic liquid crystals, whereby random lasing and self-confinement concur to beaming the emission, with several improved features: all-optical switching driven by a low-power input, laser directionality and smooth output profile with high-conversion efficiency, externally controlled angular steering. Such effects make soliton-assisted random lasers an outstanding route towards application-oriented random lasers.", author = "Sreekanth Perumbilavil and Armando Piccardi and Raouf Barboza and Oleksandr Buchnev and Martti Kauranen and Giuseppe Strangi and Gaetano Assanto", year = "2018", month = "12", day = "1", doi = "10.1038/s41467-018-06170-9", language = "English", volume = "9", journal = "Nature Communications", issn = "2041-1723", publisher = "Nature Publishing Group", number = "1", } @article{102bc5343f234dd3926727b3e5a2ebc9, title = "Behavior of 4-hydroxynonenal in phospholipid membranes", abstract = "Under conditions of oxidative stress, 4-hydroxy-2-nonenal (4-HNE) is commonly present in vivo. This highly reactive and cytotoxic compound is generated by oxidation of lipids in membranes and can be easily transferred from a membrane to both cytosol and the extracellular space. Employing time-dependent fluorescence shift (TDFS) method and molecular dynamics simulations, we found that 4-HNE is stabilized in the carbonyl region of a 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC) bilayer. 4-HNE is thus able to react with cell membrane proteins and lipids. Stabilization in the membrane is, however, moderate and a transfer of 4-HNE to either extra- or intracellular space occurs on a microsecond time scale. These molecular-level details of 4-HNE behavior in the lipid membrane rationalize the experimentally observed reactivity of 4-HNE with proteins inside and outside the cell. Furthermore, these results support the view that 4-HNE may play an active role in cell signaling pathways.", author = "Mario Vazdar and Piotr Jurkiewicz and Martin Hof and Pavel Jungwirth and Lukasz Cwiklik", year = "2012", month = "6", day = "7", doi = "10.1021/jp3044219", language = "English", volume = "116", pages = "6411--6415", journal = "Journal of Physical Chemistry Part B", issn = "1520-6106", publisher = "American Chemical Society", number = "22", } @article{748c219b7d93402e9482b377310a923d, title = "Behavior of the DPH fluorescence probe in membranes perturbed by drugs", abstract = "1,6-Diphenyl-1,3,5-hexatriene (DPH) is one of the most commonly used fluorescent probes to study dynamical and structural properties of lipid bilayers and cellular membranes via measuring steady-state or time-resolved fluorescence anisotropy. In this study, we present a limitation in the use of DPH to predict the order of lipid acyl chains when the lipid bilayer is doped with itraconazole (ITZ), an antifungal drug. Our steady-state fluorescence anisotropy measurements showed a significant decrease in fluorescence anisotropy of DPH embedded in the ITZ-containing membrane, suggesting a substantial increase in membrane fluidity, which indirectly indicates a decrease in the order of the hydrocarbon chains. This result or its interpretation is in disagreement with the fluorescence recovery after photobleaching measurements and molecular dynamics (MD) simulation data. The results of these experiments and calculations indicate an increase in the hydrocarbon chain order. The MD simulations of the bilayer containing both ITZ and DPH provide explanations for these observations. Apparently, in the presence of the drug, the DPH molecules are pushed deeper into the hydrophobic membrane core below the lipid double bonds, and the probe predominately adopts the orientation of the ITZ molecules that is parallel to the membrane surface, instead of orienting parallel to the lipid acyl chains. For this reason, DPH anisotropy provides information related to the less ordered central region of the membrane rather than reporting the properties of the upper segments of the lipid acyl chains.", keywords = "1,6-diphenyl-1,3,5-hexatriene, Fluorescence anisotropy, Lipid bilayers, Molecular dynamics simulations", author = "Chetan Poojari and Natalia Wilkosz and Lira, {Rafael B.} and Rumiana Dimova and Piotr Jurkiewicz and Rafał Petka and Mariusz Kepczynski and Tomasz R{\'o}g", year = "2019", month = "9", day = "1", doi = "10.1016/j.chemphyslip.2019.104784", language = "English", volume = "223", journal = "Chemistry and Physics of Lipids", issn = "0009-3084", publisher = "Elsevier", } @article{16c1f97d1a494b59afac547cfc23d7d3, title = "Behavior of the eigen form of hydronium at the air/water interface", abstract = "Surface affinity of hydronium was explored using umbrella sampling molecular dynamics simulations with a refined polarizable potential. The polarizable interaction potential of H3O+ was reparametrized against accurate ab initio calculations for geometries including a water molecule approaching the Eigen cation from its oxygen side. Although there is no true hydrogenbonding with H3O+ acting as an acceptor, respecting in the force field the very shallow ab initio minimum corresponding to this interaction leads to a decrease in surface propensity of hydronium compared to previous results. Qualitatively, the mild surface affinity and strong surface orientation of hydronium is, nevertheless, robustly predicted by various computational approaches, as well as by spectroscopic experiments.", author = "Barbara Jagoda-Cwiklik and Lukasz Cwiklik and Pavel Jungwirth", year = "2011", month = "6", day = "16", doi = "10.1021/jp110078s", language = "English", volume = "115", pages = "5881--5886", journal = "Journal of Physical Chemistry A", issn = "1089-5639", publisher = "American Chemical Society", number = "23", } @article{3fdff033104344db834d5f2daa855665, title = "Behavior of β-amyloid 1-16 at the air-water interface at varying ph by nonlinear spectroscopy and molecular dynamics simulations", abstract = "The adsorption and aggregation of β-amyloid (1-16) fragment at the air-water interface was investigated by the combination of second harmonic generation (SHG) spectroscopy, Brewster angle microscopy (BAM), and molecular dynamics simulations (MD). The Gibbs free energy of surface adsorption was measured to be -10.3 kcal/mol for bulk pHs of 7.4 and 3, but no adsorption was observed for pH 10-11. The 1-16 fragment is believed not to be involved in fibril formation of the β-amyloid protein, but it exhibits interesting behavior at the air-water interface, as manifested in two time scales for the observed SHG response. The shorter time scale (minutes) reflects the surface adsorption, and the longer time scale (hours) reflects rearrangement and aggregation of the peptide at the air-water interface. Both of these processes are also evidenced by BAM measurements.MDsimulations confirm the pH dependence of surface behavior of the β-amyloid, with largest surface affinity found at pH = 7. It also follows from the simulations that phenylalanine is the most surface exposed residue, followed by tyrosine and histidine in their neutral form.", author = "Miller, {Abigail E.} and Petersen, {Poul B.} and Hollars, {Christopher W.} and Saykally, {Richard J.} and Jan Heyda and Pavel Jungwirth", year = "2011", month = "6", day = "16", doi = "10.1021/jp110103j", language = "English", volume = "115", pages = "5873--5880", journal = "Journal of Physical Chemistry A", issn = "1089-5639", publisher = "American Chemical Society", number = "23", } @article{5092a39a129148b59b25ed4f29f14932, title = "Benchmarking DFT methods with small basis sets for the calculation of halogen-bond strengths", abstract = "In recent years, halogen bonding has become an important design tool in crystal engineering, supramolecular chemistry and biosciences. The fundamentals of halogen bonding have been studied extensively with high-accuracy computational methods. Due to its non-covalency, the use of triple-zeta (or larger) basis sets is often recommended when studying halogen bonding. However, in the large systems often encountered in supramolecular chemistry and biosciences, large basis sets can make the calculations far too slow. Therefore, small basis sets, which would combine high computational speed and high accuracy, are in great demand. This study focuses on comparing how well density functional theory (DFT) methods employing small, double-zeta basis sets can estimate halogen-bond strengths. Several methods with triple-zeta basis sets are included for comparison. Altogether, 46 DFT methods were tested using two data sets of 18 and 33 halogen-bonded complexes for which the complexation energies have been previously calculated with the high-accuracy CCSD(T)/CBS method. The DGDZVP basis set performed far better than other double-zeta basis sets, and it even outperformed the triple-zeta basis sets. Due to its small size, it is well-suited to studying halogen bonding in large systems.", keywords = "Basis set, Benchmarking, Density functional theory, Halogen bonding", author = "Antti Siiskonen and Arri Priim{\"a}gi", year = "2017", month = "2", day = "1", doi = "10.1007/s00894-017-3212-4", language = "English", volume = "23", journal = "Journal of Molecular Modeling", issn = "1610-2940", publisher = "Springer Verlag", number = "2", } @article{63ea835deb054ca694c73e4953a47324, title = "Bi-directional cell-pericellular matrix interactions direct stem cell fate", abstract = "Modifiable hydrogels have revealed tremendous insight into how physical characteristics of cells’ 3D environment drive stem cell lineage specification. However, in native tissues, cells do not passively receive signals from their niche. Instead they actively probe and modify their pericellular space to suit their needs, yet the dynamics of cells’ reciprocal interactions with their pericellular environment when encapsulated within hydrogels remains relatively unexplored. Here, we show that human bone marrow stromal cells (hMSC) encapsulated within hyaluronic acid-based hydrogels modify their surroundings by synthesizing, secreting and arranging proteins pericellularly or by degrading the hydrogel. hMSC’s interactions with this local environment have a role in regulating hMSC fate, with a secreted proteinaceous pericellular matrix associated with adipogenesis, and degradation with osteogenesis. Our observations suggest that hMSC participate in a bi-directional interplay between the properties of their 3D milieu and their own secreted pericellular matrix, and that this combination of interactions drives fate.", author = "Ferreira, {Silvia A.} and Motwani, {Meghna S.} and Faull, {Peter A.} and Seymour, {Alexis J.} and Yu, {Tracy T.L.} and Marjan Enayati and Taheem, {Dheraj K.} and Christoph Salzlechner and Tabasom Haghighi and Kania, {Ewa M.} and Oommen, {Oommen P.} and Tarek Ahmed and Sandra Loaiza and Katarzyna Parzych and Francesco Dazzi and Varghese, {Oommen P.} and Frederic Festy and Grigoriadis, {Agamemnon E.} and Auner, {Holger W.} and Snijders, {Ambrosius P.} and Laurent Bozec and Eileen Gentleman", year = "2018", month = "12", doi = "10.1038/s41467-018-06183-4", language = "English", volume = "9", journal = "Nature Communications", issn = "2041-1723", publisher = "Nature Publishing Group", number = "1", } @article{5a0559a9dc96481cb5aa88dc98180bc4, title = "Bioimpedance Sensor Array for Long-Term Monitoring of Wound Healing from Beneath the Primary Dressings and Controlled Formation of H2O2 Using Low-Intensity Direct Current", abstract = "Chronic wounds impose a significant financial burden for the healthcare system. Currently, assessment and monitoring of hard-to-heal wounds are often based on visual means and measuring the size of the wound. The primary wound dressings must be removed before assessment can be done. We have developed a quasi-monopolar bioimpedance-measurement-based method and a measurement system to determine the status of wound healing. The objective of this study was to demonstrate that with an appropriate setup, long-term monitoring of wound healing from beneath the primary dressings is feasible. The developed multielectrode sensor array was applied on the wound area and left under the primary dressings for 142 h. The impedance of the wounds and the surrounding intact skin area was measured regularly during the study at 150 Hz, 300 Hz, 1 kHz, and 5 kHz frequencies. At the end of the follow-up period, the wound impedance had reached the impedance of the intact skin at the higher frequencies and increased significantly at the lowest frequencies. The measurement frequency affected the measurement sensitivity in wound monitoring. The skin impedance remained stable over the measurement period. The sensor array also enabled the administration of periodical low-intensity direct current (LIDC) stimulation in order to create an antimicrobial environment across the wound area via the controlled formation of hydrogen peroxide (H2O2).", keywords = "beneath the dressings, bioimpedance, hydrogen peroxide, long-term monitoring, low-intensity direct current, multielectrode, quasi-monopolar, sensor array, wound dressing, wound monitoring, wound stimulation", author = "Atte Kekonen and Mikael Bergelin and Max Johansson and {Kumar Joon}, Narender and Johan Bobacka and Jari Viik", year = "2019", month = "5", day = "31", doi = "10.3390/s19112505", language = "English", volume = "19", journal = "Sensors", issn = "1424-8220", publisher = "MDPI", number = "11", } @article{3b3f737087a74843b979b1b05a85d6cb, title = "Biological treatment of selenium-laden wastewater containing nitrate and sulfate in an upflow anaerobic sludge bed reactor at pH 5.0", abstract = "This study investigated the removal of selenate (SeO4 2−), sulfate (SO4 2−) and nitrate (NO3 −) at different influent pH values ranging from 7.0 to 5.0 and 20 °C in an upflow anaerobic sludge blanket (UASB) reactor using lactate as an electron donor. At pH 5.0, the UASB reactor showed a 20–30{\%} decrease in reactor performance compared to operation at pH 5.5 to 7.0, reaching removal efficiencies of 79{\%}, 15{\%}, 43{\%} and 61{\%} for NO3 −, SO4 2−, Setotal and Sediss, respectively. However, the reactor stability was an issue upon lowering the pH to 5.0 and further experiments are recommended. The sludge formed during low pH operation had a fluffy, floc-like appearance with filamentous structure, possibly due to the low polysaccharide (PS) to protein (PN) ratio (0.01 PS/PN) in the soluble extracellular polymeric substances (EPS) matrix of the biomass. Scanning electron microscopy with energy dispersive X-ray spectroscopy (SEM-EDX) analysis of the sludge confirmed Se oxyanion reduction and deposition of Se0 particles inside the biomass. Microbial community analysis using Illumina MiSeq sequencing revealed that the families of Campylobacteraceae and Desulfomicrobiaceae were the dominant phylotypes throughout the reactor operation at approximately 23{\%} and 10{\%} relative abundance, respectively. Furthermore, approximately 10{\%} relative abundance of both Geobacteraceae and Spirochaetaceae was observed in the granular sludge during the pH 5.0 operation. Overall, this study demonstrated the feasibility of UASB operation at pH values ranging from 7.0 to 5.0 for removing Se and other oxyanions from wastewaters.", keywords = "Acid mine drainage, Anaerobic granular sludge, Microbial diversity, Selenate bioreduction, UASB reactor", author = "Tan, {Lea Chua} and Nancharaiah, {Yarlagadda V.} and Shipeng Lu and {van Hullebusch}, {Eric D.} and Robin Gerlach and Lens, {Piet N.L.}", year = "2018", month = "11", day = "1", doi = "10.1016/j.chemosphere.2018.07.079", language = "English", volume = "211", pages = "684--693", journal = "Chemosphere", issn = "0045-6535", publisher = "Elsevier", } @article{b2fe5be638fd403b903643378a3b24d7, title = "Biomimetic surface modification of polycarbonateurethane film via phosphorylcholine-graft for resisting platelet adhesion", abstract = "Phosphorylcholine groups were covalently introduced onto a polycarbonateurethane (PCU) surface in order to create a biomimetic structure on the polymer surfaces. After introducing primary amine groups onto the polymer surface by 1,6-hexanediamine, phosphorylcholine groups were covalently linked onto the surface by the reductive amination between the amino group and the aldehyde group of phosphorylcholine glyceraldehyde (PCGA). The results of water contact angle test, X-ray photoelectron spectroscopy (XPS), and X-ray fluorescence spectrometer (XRF) analysis of the modified films indicated that PCGA had already been covalently linked to the PCU surface. The topographies and surface roughnesses were both imaged and measured by atomic force microscopy (AFM). Scanning electron microscopy (SEM) observation of the PCU films after treatment with platelet-rich plasma demonstrated that platelets had rarely adhered to the surface of the PCGA-grafted PCU films but had mainly adhered to the surface of the blank PCU films. The platelet adhesion result indicated that the PC modified PCU films could resist platelet adhesion after grafting with PCGA, and that these PCGA-grafted PCU materials, potentially, might be applied as blood-contacting materials.", keywords = "Biomimetic, Phosphorylcholine glyceraldehydes, Platelet adhesion, Polycarbonateurethane, Surface modification", author = "Wei Gao and Yakai Feng and Jian Lu and Musammir Khan and Jintang Guo", year = "2012", month = "10", doi = "10.1007/s13233-012-0152-9", language = "English", volume = "20", pages = "1063--1069", journal = "Macromolecular Research", issn = "1598-5032", publisher = "Springer Verlag", number = "10", } @article{f559add9f2c64c9c9520c8ee78c065ca, title = "Biomimetic zinc chlorin-poly(4-vinylpyridine) assemblies: Doping level dependent emission-absorption regimes", abstract = "To develop biomimetic dye-polymers for photonics, two different types of Zn chlorin-poly(4-vinylpyridine) (P4VP) assemblies were prepared by varying Zn pyro-pheophorbide a methylester (ZnPPME) and Zn 31-OH-pyro- pheophorbide a methylester (Zn-31-OH-PPME) doping levels. 1H NMR spectroscopy and diffusion ordered NMR spectroscopy (DOSY) studies revealed that a coordinative interaction between Zn chlorin and P4VP was predominant in solution (d5-nitrobenzene). Small angle X-ray scattering (SAXS) and transmission electron microscopy (TEM) characterization of bulk samples of polystyrene-block-poly(4-vinylpyridine) (PS-b-P4VP) doped with variable amounts of Zn chlorin showed that the pigment doping transformed the native cylindrical block copolymer nanostructures to lamellar morphologies. The result indicates that the pyridine moiety-Zn chlorin coordination is stronger than the aggregation tendency between the pigment molecules even in the solid state. UV-Vis absorption spectroscopy studies of a Zn chlorin-P4VP thin film showed characteristic monomeric chlorin spectra, while steady-state fluorescence spectroscopy displayed quenching of fluorescence and time-resolved studies indicated shortening of fluorescence lifetimes with an increasing chlorin doping level. Notably, time-resolved fluorescence spectroscopy revealed that the lifetime decay changed from monoexponential to biexponential above 0.5 wt{\%} (ca. 0.001 equiv.) loadings. The F{\"o}rster analysis implies that excitonic chlorin-chlorin interactions are observed in the thin films when the distance between the pigment molecules is approximately 50 {\AA}. The Zn chlorin-P4VP solid films emit strongly up to 1 wt{\%} (ca. 0.002 equiv.) doping level above which the chlorin-chlorin interactions start to linearly dominate with an increase of doping level, while with 10 wt{\%} (ca. 0.02 equiv.) loading less than 10{\%} of fluorescence remains. Doping levels up to 300 wt{\%} (0.5 equiv.) can be used in absorbing materials without the formation of chlorin aggregates. These defined optical response regions pave the way for photonic materials based on biopigment assemblies.", author = "Ville Pale and Taru Nikkonen and Jaana Vapaavuori and Mauri Kostiainen and Jari Kavakka and Jorma Selin and Ilkka Tittonen and Juho Helaja", year = "2013", month = "3", day = "21", doi = "10.1039/c3tc00499f", language = "English", volume = "1", pages = "2166--2173", journal = "Journal of Materials Chemistry C", issn = "2050-7526", publisher = "Royal Society of Chemistry", number = "11", } @article{50e57c1d6eae47f3aad485e66cf52fa6, title = "Bioprocessing of enhanced cellulase production from a mutant of Trichoderma asperellum RCK2011 and its application in hydrolysis of cellulose", abstract = "A mutant strain of Trichoderma asperellum RCK2011 was developed through UV-irradiation for enhanced cellulase production and lower catabolite repression. The production of FPase, CMCase and β-glucosidase was optimized under solid state fermentation; up to 20 mM of glucose did not inhibit cellulase production. The mutant strain T. asperellum SR1-7 produced FPase (2.2 IU/gds), CMCase (13.2 IU/gds), and β-glucosidase (9.2 IU/gds) under optimized conditions, which is, 1.4, 1.3, 1.5-fold higher than the wild type. The wild as well as mutant strain produced the cellulases at pH range, 4.0-10.0. Saccharification of pretreated corn cob, wheat straw, and sugarcane bagasse by cellulase from mutant strain SR1-7 resulted in release of reducing sugar at the rate of 530.0 mg/g, 290.0 mg/g, and 335.0 mg/g of substrate, respectively; this is 1.6-fold higher than the wild type strain. {\circledC} 2014 Published by Elsevier Ltd.", keywords = "Alkaline cellulase, Catabolite repression, Saccharification, Solid state fermentation", author = "Sanjeev Raghuwanshi and Deepa Deswal and Matti Karp and Kuhad, {Ramesh Chander}", note = "Contribution: organisation=keb,FACT1=1
Portfolio EDEND: 2014-03-15", year = "2014", month = "5", day = "15", doi = "10.1016/j.fuel.2014.01.107", language = "English", volume = "124", pages = "183--189", journal = "Fuel", issn = "0016-2361", publisher = "ELSEVIER SCI LTD", } @article{3e8256ca107e41388a4e5dd5580ceb97, title = "Block co-polymers for nanolithography: Rapid microwave annealing for pattern formation on substrates", abstract = "The integration of block copolymer (BCP) self-assembled nanopattern formation as an alternative lithographic tool for nanoelectronic device fabrication faces a number of challenges such as defect densities, feature size, pattern transfer, etc. Key barriers are the nanopattern process times and pattern formation on current substrate stack layers such as hard masks (e.g., silicon nitride, Si3N4). We report a rapid microwave assisted solvothermal (in toluene environments) self-assembly and directed self-assembly of a polystyrene-blockpolydimethylsiloxane (PS-b-PDMS) BCP thin films on planar and topographically patterned Si3N4 substrates. Hexagonally arranged, cylindrical structures were obtained and good pattern ordering was achieved. Factors affecting BCP self-assembly, notably anneal time and temperature, were studied and seen to have significant effects. Graphoepitaxy within the topographical structures provided long range, translational alignment of the patterns. The effect of surface topography feature size and spacing was investigated. The solvothermal microwave based technique used to provide periodic order in the BCP patterns showed significant promise and ordering was achieved in much shorter periods than more conventional thermal and solvent annealing methods. The implications of the work in terms of manufacturing technologies are discussed.", keywords = "Block copolymer, Graphoepitaxy, Microwave anneal, Nanoscale patterns, Plasma etching, Polymer brush, Self-assembly, Silicon nitride substrate, Solvothermal process", author = "Dipu Borah and Sozaraj Rasappa and Ramsankar Senthamaraikannan and Holmes, {Justin D.} and Morris, {Michael A.}", year = "2015", doi = "10.3390/polym7040592", language = "English", volume = "7", pages = "592--609", journal = "Polymers", issn = "2073-4360", publisher = "MDPI", number = "4", } @article{223a27d0d44d4031a67de0e5e1b4d974, title = "Both zundel and eigen isomers contribute to the IR spectrum of the gas-phase H9O4 + cluster", abstract = "The {"}Eigen cation{"}, H3O+(H 2O)3, is the most prevalent protonated water structure in the liquid phase and the most stable gas-phase isomer of the H +(H2O)4 cluster. Nevertheless, its 50 K argon predissociation vibrational spectrum contains unexplainable low frequency peak(s). We have simulated the IR spectra of 10 gas-phase H+(H 2O)4 isomers, that include zero to three argon ligands, using dipole autocorrelation functions from ab initio molecular dynamics with the CP2K software. We have also tested the effect of elevated temperature and dispersion correction. The Eigen isomers describe well the high frequency portion of the spectrum but do not agree with experiment below 2000 cm -1. Most notably, they completely lack the {"}proton transfer bands{"} observed at 1050 and 1750 cm-1, which characterize Zundel-type (H5O2+) isomers. In contrast, linear isomers with a Zundel core, although not the lowest in energy, show very good agreement with experiment, particularly at low frequencies. Peak assignments made with partial velocity autocorrelation functions verify that the 1750 cm-1 band does not originate with the Eigen isomer but is rather due to coupled proton transfer/water bend in the Zundel isomer.", author = "Waldemar Kulig and Noam Agmon", year = "2014", month = "1", day = "9", doi = "10.1021/jp410446d", language = "English", volume = "118", pages = "278--286", journal = "Journal of Physical Chemistry Part B", issn = "1520-6106", publisher = "American Chemical Society", number = "1", } @article{b153f667877b401aa6cb6577aeaf8d22, title = "Buckling Behavior of Cold-Formed Studs with Thermal Perforations", abstract = "Studies have shown that the optimal structural scheme for low-rise buildings that meets all regulatory requirements is a frame system. In this connection, thin-walled cold-formed steel (CFS) profiles seem to be the best material for constructing light steel framed (LSF) walls. The framework of LSF walls is usually constructed from CFS C-shaped profiles. To increase the thermal effectiveness of a wall, CFS profiles usually have thermal perforations and thus are called thermoprofiles. However, these openings have a negative impact on bearing capacity of profiles and require accurate evaluation. In this article a relatively new reticular-stretched thermoprofile with diamond-shaped openings is considered. The article deals with the buckling analysis of perforated CFS C-sections subjected to compression.", author = "Marsel Garifullin and Alexey Sinelnikov and Maria Bronzova and Boštjan Kovacic and Rok Kamnik", year = "2016", month = "8", day = "11", doi = "10.1051/matecconf/20167304011", language = "English", volume = "73", journal = "MATEC Web of Conferences", issn = "2274-7214", publisher = "EDP Sciences", } @article{08194558904846bd8b7e0782c585eabd, title = "Calcium Directly Regulates Phosphatidylinositol 4,5-Bisphosphate Headgroup Conformation and Recognition", abstract = "The orchestrated recognition of phosphoinositides and concomitant intracellular release of Ca2+ is pivotal to almost every aspect of cellular processes, including membrane homeostasis, cell division and growth, vesicle trafficking, as well as secretion. Although Ca2+ is known to directly impact phosphoinositide clustering, little is known about the molecular basis for this or its significance in cellular signaling. Here, we study the direct interaction of Ca2+ with phosphatidylinositol 4,5-bisphosphate (PI(4,5)P2), the main lipid marker of the plasma membrane. Electrokinetic potential measurements of PI(4,5)P2 containing liposomes reveal that Ca2+ as well as Mg2+ reduce the zeta potential of liposomes to nearly background levels of pure phosphatidylcholine membranes. Strikingly, lipid recognition by the default PI(4,5)P2 lipid sensor, phospholipase C delta 1 pleckstrin homology domain (PLC δ1-PH), is completely inhibited in the presence of Ca2+, while Mg2+ has no effect with 100 nm liposomes and modest effect with giant unilamellar vesicles. Consistent with biochemical data, vibrational sum frequency spectroscopy and atomistic molecular dynamics simulations reveal how Ca2+ binding to the PI(4,5)P2 headgroup and carbonyl regions leads to confined lipid headgroup tilting and conformational rearrangements. We rationalize these findings by the ability of calcium to block a highly specific interaction between PLC δ1-PH and PI(4,5)P2, encoded within the conformational properties of the lipid itself. Our studies demonstrate the possibility that switchable phosphoinositide conformational states can serve as lipid recognition and controlled cell signaling mechanisms.", author = "Eva Bilkova and Roman Pleskot and Sami Rissanen and Simou Sun and Aleksander Czogalla and Lukasz Cwiklik and Tomasz R{\'o}g and Ilpo Vattulainen and Cremer, {Paul S.} and Pavel Jungwirth and {\"U}nal Coskun", note = "EXT={"}Cwiklik, Lukasz{"}", year = "2017", month = "3", day = "22", doi = "10.1021/jacs.6b11760", language = "English", volume = "139", pages = "4019--4024", journal = "Journal of the American Chemical Society", issn = "0002-7863", publisher = "American Chemical Society", number = "11", } @article{21f6de98195d4af09399757f8f8e169a, title = "Calculation of the molecular ordering parameters of (±)-3-butyn-2-ol dissolved in an organic solution of poly(γ-benzyl-L-glutamate)", abstract = "The proton and natural abundance carbon-13 NMR spectra of (±)-3-butyn-2-ol enriched in the S enantiomer (ee = 72{\%}) and oriented in the chiral nematic liquid crystalline phase of [poly(γ-benzyl-L-glutamate)/ deuterochloroform] have been obtained and analyzed. The residual 1H-1H and 1H-13C dipolar couplings were corrected for the effects of molecular harmonic vibrational motions and used to determine the ra structure and the five independent order parameters, Sαβ, for each enantiomer. It is shown that the data is consistent with the two enantiomers having an identical rα, structure, but the order matrices differ in both the magnitudes of their elements and the orientation of their principal axes.", author = "Philippe Lesot and Denis Merlet and Jacques Courtieu and Emsley, {James W.} and Rantala, {Tapio T.} and Jukka Jokisaari", year = "1997", month = "7", day = "31", doi = "10.1021/jp9709262", language = "English", volume = "101", pages = "5719--5724", journal = "Journal of Physical Chemistry A", issn = "1089-5639", publisher = "American Chemical Society", number = "31", } @article{9afd4f10774447dc818ea6db21216c1a, title = "Carbazole-based small molecule electron donors: Syntheses, characterization, and material properties", abstract = "Efficient synthetic methods for carbazole-based small molecule electron donors with donor–acceptor (D–A) and A–D–A type structures were developed. In order to study the relation between chemical structures and material properties, the prepared compounds were characterized in detail using absorption spectroscopy, differential pulse voltammetry, and computational methods. In addition, symmetrical A–D–A type compounds were tested as an active layer component in bulk heterojunction based organic solar cell (OSC) devices with conventional structure. The results show that the two compound types have many similar properties. However, the extended molecular structure of A–D–A type compounds offer better film forming properties and higher molar absorption coefficients compared with the D–A type materials. Furthermore, the attachment of fluoro substituents in the A units has a positive effect on all solar cell device parameters. Moreover, the computational studies revealed that the molecular structures are twisted between the central carbazole D unit and π-bridge which may result in inefficient intramolecular charge transfer and, also, relatively limited short-circuit currents in OSC devices.", keywords = "Absorption, DFT, Electron donor, Organic solar cell, Suzuki-Miyaura, Synthesis", author = "Sippola, {Roosa J.} and Afshin Hadipour and Tuuva Kastinen and Paola Vivo and Hukka, {Terttu I.} and Tom Aernouts and Heiskanen, {Juha P.}", year = "2017", month = "11", day = "8", doi = "10.1016/j.dyepig.2017.11.014", language = "English", volume = "150", pages = "79--88", journal = "Dyes and Pigments", issn = "0143-7208", publisher = "Elsevier", } @article{a0293f6b897948b99cf7b07c17f27a2e, title = "Carbon nanotubes-filled thermoplastic polyurethane-urea and carboxylated acrylonitrile butadiene rubber blend nanocomposites", abstract = "This article reports the preparation and characterization of multiwalled carbon nanotubes (MWCNTs)-filled thermoplastic polyurethane-urea (TPUU) and carboxylated acrylonitrile butadiene rubber (XNBR) blend nanocomposites. The dispersion of the MWCNTs was carried out using a laboratory two roll mill. Three different loadings, that is, 1, 3, and 5 wt {\%} of the MWCNTs were used. The electron microscopy image analysis proves that the MWCNTs are evenly dispersed along the shear flow direction. Through incorporation of the nanotubes in the blend, the tensile modulus was increased from 9.90 ± 0.5 to 45.30 ± 0.3 MPa, and the tensile strength at break was increased from 25.4 ± 2.5 to 33.0 ± 1.5 MPa. The wide angle X-ray scattering result showed that the TPUU:XNBR blends were arranged in layered structures. These structures are formed through chemical reactions of -NH group from urethane and urea with the carboxylic group on XNBR. Furthermore, even at a very low loading, the high degree of nanotubes dispersion results in a significant increase in the electrical percolation threshold. {\circledC} 2014 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2014, 131, 40341.", keywords = "blends, elastomers, graphene and fullerenes, nanotubes, polyurethanes, rubber", author = "Nasir Mahmood and Khan, {Asad Ullah} and St{\"o}ckelhuber, {Klaus Werner} and Amit Das and Dieter Jehnichen and Gert Heinrich", year = "2014", month = "6", day = "5", doi = "10.1002/app.40341", language = "English", volume = "131", journal = "Journal of Applied Polymer Science", issn = "0021-8995", publisher = "Wiley", number = "11", } @article{9284d2405e50406f8b1120efd632da05, title = "Catalytic Activity of AuCu Clusters on MgO(100): Effect of Alloy Composition for CO Oxidation", abstract = "Density functional simulations have been performed for Au7Cu23 and Au23Cu7 clusters on MgO(100) supports to probe their catalytic activity for CO oxidation. The adsorption of reactants, O2 and CO, and potential O2 dissociation have been investigated in detail by tuning the location of vacancies (F-center, V-center) in MgO(100). The total charge on Au7Cu23 and Au23Cu7 is negative on all supports, regardless of the presence of vacancies, but the effect is significantly amplified on the F-center. Au7Cu23/MgO(100) and Au23Cu7/MgO(100) with an F-center are the only systems to bind O2 more strongly than CO. In each case, O2 can be effectively activated upon adsorption and dissociated to 2 × O atoms. The different reaction paths based on the Langmuir-Hinshelwood (LH) and Eley-Rideal (ER) mechanisms for CO oxidation have been explored on the Au7Cu23 and Au23Cu7 clusters on F-centers, and the results are compared with the previous findings for Au15Cu15. Overall, the reaction barriers are small, but the changes in the Au:Cu ratio tune the reactant adsorption energies and sites considerably, showing also varying selectivity for CO and O2. The microkinetic model built on the basis of the above results shows a pronounced CO2 production rate at low temperature for the clusters on F-centers.", author = "Li Ma and Kari Laasonen and Jaakko Akola", year = "2017", month = "5", day = "25", doi = "10.1021/acs.jpcc.6b12054", language = "English", volume = "121", pages = "10876--10886", journal = "Journal of Physical Chemistry C", issn = "1932-7447", publisher = "American Chemical Society ACS", number = "20", } @article{b5c29357c48944389de64dff2ff544f7, title = "Catalytic effect of Ca and K on CO2 gasification of spruce wood char", abstract = "Gasification is one route to produce chemicals and liquid fuels from biomass. The gasification of the char is catalyzed by alkali and alkaline earth metals in the biomass. In this work the catalytic effect of calcium (Ca) and potassium (K) on CO2 gasification of spruce wood was studied using a thermo gravimetric analyzer (TGA). The ash-forming elements were first removed from the wood using an acid leaching method. Then, various concentrations of K and Ca were absorbed to the wood by ion-exchange to carboxylic and phenolic groups, impregnation of K2CO3 or physically mixing of CaC2O4. The prepared spruce samples were placed in a mesh holder and gasified in the TGA at 850°C in 100{\%} CO2. The results demonstrate that the gasification rate of the char increased linearly with an increase in the concentration of Ca or K. Crystalline CaC2O4 distributed only at the surface of the wood particles resulted in low catalytic activity. The catalytic activity of Ca was higher than K in the beginning of char gasification but the catalytic effect of Ca decreased earlier than the catalytic effect of potassium. Further, the char structure was investigated by SEM-EDX. The SEM analysis from interrupted gasification experiments showed the formation of CaCO3 and K2CO3 layer on the char surface. By adding corresponding levels of Ca and K as the original spruce to the acid washed sample, a similar gasification reactivity was obtained at 850 °C.", keywords = "Biomass, Calcium, Char reactivity, CO, Gasification, Potassium", author = "M. Perander and N. DeMartini and A. Brink and J. Kramb and O. Karlstr{\"o}m and J. Hemming and A. Moilanen and J. Konttinen and M. Hupa", note = "EXT={"}Kramb, J.{"}", year = "2015", month = "6", day = "15", doi = "10.1016/j.fuel.2015.02.062", language = "English", volume = "150", pages = "464--472", journal = "Fuel", issn = "0016-2361", publisher = "ELSEVIER SCI LTD", } @article{a0db8fe6ebff42a5a057acdd249fdfad, title = "Cation-specific effects on enzymatic catalysis driven by interactions at the tunnel mouth", abstract = "Cationic specificity which follows the Hofmeister series has been established for the catalytic efficiency of haloalkane dehalogenase LinB by a combination of molecular dynamics simulations and enzyme kinetic experiments. Simulations provided a detailed molecular picture of cation interactions with negatively charged residues on the protein surface, particularly at the tunnel mouth leading to the enzyme active site. On the basis of the binding affinities, cations were ordered as Na+ > K+ > Rb+ > Cs+. In agreement with this result, a steady-state kinetic analysis disclosed that the smaller alkali cations influence formation and productivity of enzyme-substrate complexes more efficiently than the larger ones. A subsequent systematic investigation of two LinB mutants with engineered charge in the cation-binding site revealed that the observed cation affinities are enhanced by increasing the number of negatively charged residues at the tunnel mouth, and vice versa, reduced by decreasing this number. However, the cation-specific effects are overwhelmed by strong electrostatic interactions in the former case. Interestingly, the substrate inhibition of the mutant LinB L177D in the presence of chloride salts was 7 times lower than that of LinB wild type in glycine buffer. Our work provides new insight into the mechanisms of specific cation effects on enzyme activity and suggests a potential strategy for suppression of substrate inhibition by the combination of protein and medium engineering.", author = "Veronika Štěp{\'a}nkov{\'a} and Jana Paterov{\'a} and Jiř{\'i} Damborsk{\'y} and Pavel Jungwirth and Radka Chaloupkov{\'a} and Jan Heyda", year = "2013", month = "5", day = "30", doi = "10.1021/jp401506v", language = "English", volume = "117", pages = "6394--6402", journal = "Journal of Physical Chemistry Part B", issn = "1520-6106", publisher = "American Chemical Society", number = "21", } @article{1832ff936e2542839e4204b2777a963c, title = "Cell toxicity and oxidative potential of engine exhaust particles: Impact of using particulate filter or biodiesel fuel blend", abstract = "The link between emissions of vehicular particulate matter (PM) and adverse health effects is well established. However, the influence of new emission control technologies and fuel types on both PM emissions and health effects has been less well investigated. We examined the health impact of PM emissions from two vehicles equipped with or without a diesel particulate filter (DPF). Both vehicles were powered either with diesel (B0) or a 50{\%} v/v biodiesel blend (B50). The DPF effectively decreased PM mass emissions (∼85{\%}), whereas the fuel B50 without DPF lead to less reduction (∼50{\%}). The hazard of PM per unit distance driven was decreased for the DPF-equipped vehicle as indicated by a reduced cytotoxicity, oxidative, and pro-inflammatory potential. This was not evident and even led to an increase when the hazard was expressed on a per unit of mass basis. In general, the PM oxidative potential was similar or reduced for the B50 compared to the B0 powered vehicle. However, the use of B50 resulted in increased cytotoxicity and IL-6 release in BEAS-2B cells irrespective of the expression metric. This study shows that PM mass reduction achieved by the use of B50 will not necessarily decrease the hazard of engine emissions, while the application of a DPF has a beneficial effect on both PM mass emission and PM hazard.", author = "Gerlofs-Nijland, {Miriam E.} and Totlandsdal, {Annike I.} and Theodoros Tzamkiozis and Leseman, {Daan L A C} and Zissis Samaras and Marit L{\aa}g and Per Schwarze and Leonidas Ntziachristos and Cassee, {Flemming R.}", year = "2013", month = "6", day = "4", doi = "10.1021/es305330y", language = "English", volume = "47", pages = "5931--5938", journal = "Environmental Science and Technology", issn = "0013-936X", publisher = "American Chemical Society", number = "11", } @article{5f159775ce1245a5bd74e4e11bac7c4a, title = "Characterisation of novel regenerated cellulosic, viscose, and cotton fibres and the dyeing properties of fabrics", abstract = "There is a global demand for constant increase in the production of textile fibres. Currently, the market for cellulosic fibres is dominated by cotton and viscose fibres. However, new alternative cellulosic fibres are being sought to meet the growing demand. The dyeing properties of novel fibres aiming at the marketplace are among the properties that determine their applicability to textiles. Recently, a novel process for producing cellulosic fibres, the Biocelsol process, has been scaled up so that the spinning of yarn from Biocelsol fibres is now possible. In this study, the reactive dye Levafix CA Blue was applied to cellulosic fabrics made from viscose, cotton, and Biocelsol yarns. The crystalline structure and morphology of the fibres were studied by Fourier transform infrared spectroscopy and field-emission scanning electron microscopy. The crystalline structure and morphology of the Biocelsol fibres resembled those of viscose fibres, but, owing to higher water absorption, the Biocelsol fabric had a higher dye exhaustion. The colour yield of the Biocelsol fabric was 62{\%} and 41{\%} higher than that of cotton and viscose fabrics respectively, suggesting that less dye is needed to gain a shade in Biocelsol fabric than in viscose and cotton fabrics.", author = "Taina Kamppuri and Marianna Vehvil{\"a}inen and Arja Puolakka and Mari Honkanen and Minnamari Vippola and Marja Rissanen", year = "2015", doi = "10.1111/cote.12163", language = "English", volume = "131", pages = "396--402", journal = "Coloration Technology", issn = "1472-3581", publisher = "Wiley", number = "5", } @article{1430ae541fee4b958ad27c5ad439ca71, title = "Characteristics of nFOG, an aerosol-based wet thin film coating technique", abstract = "An atmospheric pressure aerosol-based wet thin film coating technique called the nFOG is characterized and applied in polymer film coatings. In the nFOG, a fog of droplets is formed by two air-assist atomizers oriented toward each other inside a deposition chamber. The droplets settle gravitationally and deposit on a substrate, forming a wet film. In this study, the continuous deposition mode of the nFOG is explored. We determined the size distribution of water droplets inside the chamber in a wide side range of 0.1–100 µm and on the substrate using aerosol measurement instruments and optical microscopy, respectively. The droplet size distribution was found to be bimodal with droplets of approximately 30–50 µm contributing the most to the mass of the formed wet film. The complementary measurement methods allow us to estimate the role of different droplet deposition mechanisms. The obtained results suggest that the deposition velocity of the droplets is lower than the calculated terminal settling velocity, likely due to the flow fields inside the chamber. Furthermore, the mass flux of the droplets onto the substrate is determined to be in the order of 1 g/m3s, corresponding to a wet film growth rate of 1 µm/s. Finally, the nFOG technique is demonstrated by preparing polymer films with thicknesses in the range of approximately 0.1–20 µm.", keywords = "Aerosol measurement, Droplet size distribution, nFOG, Polymer film, Wet coating technique", author = "Juha Harra and Mikko Tuominen and Paxton Juuti and Jenny Rissler and Heli Koivuluoto and Janne Haapanen and Henna Niemel{\"a}-Anttonen and Christian Stenroos and Hannu Teisala and Johanna Lahti and Jurkka Kuusipalo and Petri Vuoristo and M{\"a}kel{\"a}, {Jyrki M.}", note = "EXT={"}Tuominen, Mikko{"}", year = "2018", month = "5", doi = "10.1007/s11998-017-0022-7", language = "English", volume = "15", pages = "623--632", journal = "Journal of Coatings Technology and Research", issn = "1547-0091", publisher = "Springer Verlag", number = "3", } @article{577fd8207da641b5926da1d0e26b92bf, title = "Characterizing the micro-impact fatigue behavior of APS and HVOF-sprayed ceramic coatings", abstract = "The fatigue life of thermally sprayed Al2O3- and Cr2O3-based coatings has been studied under low-energy (0.7–5 mJ) impact conditions. A threshold impact energy and amount of repetitions the coatings can endure with said energy before catastrophic failure was obtained. The catastrophic failure was determined to occur when the fracture mode of the coating switched from brittle cone cracking to quasi-plastic radial cracking. The results are examined relative to the microstructural features along with other properties of the coatings - hardness and cavitation resistance. The experiment provided a new approach for a straightforward comparison of the micro-scale impact fatigue life of thermally sprayed coatings unachievable with previous methods.", keywords = "Ceramic coating, Characterization, Fracture, Impact test, Surface fatigue, Thermal spray", author = "J. Kiilakoski and C{\'e}cile Langlade and H. Koivuluoto and P. Vuoristo", year = "2019", month = "8", day = "15", doi = "10.1016/j.surfcoat.2018.10.097", language = "English", volume = "371", pages = "245--254", journal = "Surface & Coatings Technology", issn = "0257-8972", publisher = "Elsevier", } @article{35850f3089d24128bb223a9f88e24636, title = "Charge carrier dynamics in tantalum oxide overlayered and tantalum doped hematite photoanodes", abstract = "We employ atomic layer deposition to prepare 50 nm thick hematite photoanodes followed by passivating them with a 0.5 nm thick Ta 2 O 5 -overlayer and compare them with samples uniformly doped with the same amount of tantalum. We observe a three-fold improvement in photocurrent with the same onset voltage using Ta-overlayer hematite photoanodes, while electrochemical impedance spectroscopy under visible light irradiation shows a decreased amount of surface states under water splitting conditions. The Ta-doped samples have an even higher increase in photocurrent along with a 0.15 V cathodic shift in the onset voltage and decreased resistivity. However, the surface state capacitance for the Ta-doped sample is twice that of the reference photoanode, which implies a larger amount of surface hole accumulation. We further utilize transient absorption spectroscopy in the sub-millisecond to second timescale under operating conditions to show that electron trapping in both Ta 2 O 5 -passivated and Ta-doped samples is markedly reduced. Ultrafast transient absorption spectroscopy in the sub-picosecond to nanosecond timescale shows faster charge carrier dynamics and reduced recombination in the Ta-doped hematite photoanode resulting in the increased photoelectrochemical performance when compared with the Ta 2 O 5 -overlayer sample. Our results show that passivation does not affect the poor charge carrier dynamics intrinsic to hematite based photoanodes. The Ta-doping strategy results in more efficient electron extraction, solving the electron trapping issue and leading to increased performance over the surface passivation strategy.", author = "Tero-Petri Ruoko and Arto Hiltunen and Tomi Iivonen and Riina Ulkuniemi and Kimmo Lahtonen and Harri Ali-L{\"o}ytty and Kenichiro Mizohata and Mika Valden and Markku Leskel{\"a} and Tkachenko, {Nikolai V.}", note = "INT=phys,{"}Ulkuniemi, Riina{"}", year = "2019", month = "1", doi = "10.1039/C8TA09501A", language = "English", volume = "7", pages = "3206--3215", journal = "Journal of Materials Chemistry A", issn = "2050-7488", publisher = "ROYAL SOC CHEMISTRY", number = "7", } @article{1ae4a81f6e5249ce92e5f2b5a27ab440, title = "Chasing charge localization and chemical reactivity following photoionization in liquid water", abstract = "The ultrafast dynamics of the cationic hole formed in bulk liquid water following ionization is investigated by ab initio molecular dynamics simulations and an experimentally accessible signature is suggested that might be tracked by femtosecond pump-probe spectroscopy. This is one of the fastest fundamental processes occurring in radiation-induced chemistry in aqueous systems and biological tissue. However, unlike the excess electron formed in the same process, the nature and time evolution of the cationic hole has been hitherto little studied. Simulations show that an initially partially delocalized cationic hole localizes within ∼30 fs after which proton transfer to a neighboring water molecule proceeds practically immediately, leading to the formation of the OH radical and the hydronium cation in a reaction which can be formally written as H 2O + H 2O → OH H 3O. The exact amount of initial spin delocalization is, however, somewhat method dependent, being realistically described by approximate density functional theory methods corrected for the self-interaction error. Localization, and then the evolving separation of spin and charge, changes the electronic structure of the radical center. This is manifested in the spectrum of electronic excitations which is calculated for the ensemble of ab initio molecular dynamics trajectories using a quantum mechanics/molecular mechanics (QMMM) formalism applying the equation of motion coupled-clusters method to the radical core. A clear spectroscopic signature is predicted by the theoretical model: as the hole transforms into a hydroxyl radical, a transient electronic absorption in the visible shifts to the blue, growing toward the near ultraviolet. Experimental evidence for this primary radiation-induced process is sought using femtosecond photoionization of liquid water excited with two photons at 11 eV. Transient absorption measurements carried out with ∼40 fs time resolution and broadband spectral probing across the near-UV and visible are presented and direct comparisons with the theoretical simulations are made. Within the sensitivity and time resolution of the current measurement, a matching spectral signature is not detected. This result is used to place an upper limit on the absorption strength andor lifetime of the localized H 2O + (aq) species.", author = "Ondrej Marsalek and Elles, {Christopher G.} and Pieniazek, {Piotr A.} and Eva Pluhaov and Joost Vandevondele and Bradforth, {Stephen E.} and Pavel Jungwirth", year = "2011", month = "12", day = "14", doi = "10.1063/1.3664746", language = "English", volume = "135", journal = "Journal of Chemical Physics", issn = "0021-9606", publisher = "American Institute of Physics", number = "22", } @article{47ac36d8023b4fd0997a642358dddb3a, title = "Chemically tailored dielectric-to-metal transition for the design of metamaterials from nanoimprinted colloidal nanocrystals", abstract = "We demonstrate optical metamaterial design using colloidal gold nanocrystal building blocks. In the solid state, chemically exchanging the nanocrystals' surface-capping molecules provides a tailorable dielectric-to-metal transition exhibiting a 1010 range in DC conductivity and dielectric permittivity ranging from everywhere positive to everywhere negative throughout the visible-to-near-IR. Direct, wide-area nanoimprinting of subwavelength superstructures at room temperature, on plastic and glass substrates, affords plasmonic resonances ranging from 660 to 1070 nm, in agreement with numerical simulations.", keywords = "ammonium thiocyanate, dielectric function, gold nanoparticles, ligand exchange, Plasmonics, soft lithography", author = "Fafarman, {Aaron T.} and Hong, {Sung Hoon} and Humeyra Caglayan and Xingchen Ye and Diroll, {Benjamin T.} and Taejong Paik and Nader Engheta and Murray, {Christopher B.} and Kagan, {Cherie R.}", note = "EXT={"}Caglayan, Humeyra{"}", year = "2013", month = "2", day = "13", doi = "10.1021/nl303161d", language = "English", volume = "13", pages = "350--357", journal = "Nano Letters", issn = "1530-6984", publisher = "American Chemical Society", number = "2", } @article{6994afd0cd3d4632a200b33d6fedd31f, title = "Chemolithotrophic denitrification in biofilm reactors", abstract = "Chemolithotrophic denitrification is an inexpensive and advantageous process for nitrate removal and represents a promising alternative to classical denitrification with organics. Chemolithotrophic denitrifiers are microorganisms able to reduce nitrate and nitrite using inorganic compounds as source of energy. Ferrous iron, sulfur-reduced compounds (e.g. hydrogen sulfide, elemental sulfur and thiosulfate), hydrogen gas, pyrite and arsenite have been used as inorganic electron donors resulting in diverse outcomes. In the last 40years, a large number of engineered systems have been used to maintain chemolithotrophic denitrification and improve rate and efficiency of the process. Among them, biofilm reactors proved to be robust and high-performing technologies. Packed bed reactors are particularly suitable for the removal of low nitrate concentrations, since high retention times are required to complete denitrification. Fluidized bed and membrane biofilm reactors result in the highest denitrification rates (>20kg N-NO3-/m3d) when hydrogen gas and sulfur reduced compounds are used as electron donors. Hydrogen gas pressure and current intensity rule the performance of membrane biofilm and biofilm electrode reactors, respectively. Biofouling is the most common and detrimental issue in biofilm reactors. Bed fluidization and hydrogen supply limitation are convenient and effective solutions to mitigate biofouling.", keywords = "Biofilm, Biofilm electrode reactor, Chemolithotrophic denitrification, Fluidized bed reactor, Membrane biofilm reactor, Packed bed reactor", author = "{Di Capua}, Francesco and Stefano Papirio and Lens, {Piet N L} and Giovanni Esposito", note = "AUX=keb,{"}Di Capua, Francesco{"} EXT={"}Papirio, Stefano{"}", year = "2015", doi = "10.1016/j.cej.2015.05.131", language = "English", volume = "280", pages = "643--657", journal = "Chemical Engineering Journal", issn = "1385-8947", publisher = "Elsevier Science", } @article{10445c551fbf4d06bad3ff1e8fcebe74, title = "Chlorine induced high-temperature corrosion mechanisms in HVOF and HVAF sprayed Cr3C2-based hardmetal coatings", abstract = "A novel method that combines thermal analysis and traditional furnace corrosion tests was used to study the corrosion behaviour of thermally sprayed Cr3C2-based hardmetal coatings at 450 °C and 550 °C under a KCl deposit. This method enabled the identification of the onset temperature of chlorine-induced oxidation to be within 450–500 °C. Two corrosion mechanisms were suggested for these temperatures. At 450 °C, the corrosion rate was slow and mainly controlled by the formation of K2CrO4. Exposure at 550 °C caused the formation of fine interconnected secondary-carbide precipitates in the metal matrix. Their fast corrosion was identified as the major cause of degradation.", keywords = "A. Metal matrix composites, A. Superalloys, B. SEM, B. TGA, B. XRD, C. Chlorination, C. High temperature corrosion, C. Thermodynamic diagrams", author = "Davide Fantozzi and Ville Matikainen and Mikko Uusitalo and Heli Koivuluoto and Petri Vuoristo", note = "EXT={"}Uusitalo, Mikko{"}", year = "2019", month = "8", day = "14", doi = "10.1016/j.corsci.2019.108166", language = "English", journal = "Corrosion Science", issn = "0010-938X", publisher = "Elsevier", } @article{0d5165aaf32f47aa80c9bdf213567a33, title = "Cholesterol driven alteration of the conformation and dynamics of phospholamban in model membranes", abstract = "The effects of cholesterol on various membrane proteins are of long-standing interest in membrane biophysics. Here we present systematic molecular dynamics simulations (totaling 1.4 μs) of integral protein phospholamban incorporated in POPC/cholesterol bilayers (containing 0, 11.11, 22.03, 33.33, and 50 mol{\%} of cholesterol). Phospholamban is a key regulator of cardiac contractility and has recently emerged as a potential drug target. In agreement with experiments, our results show that in a cholesterol-free pure POPC bilayer, phospholamban exhibits broad conformational distribution, ranging from the closed T-state to the extended R-state, crucial for its functionality. Increasing cholesterol concentration progressively stabilizes the bent conformers of phospholamban over open structures, and favors extensive interactions of its amphipathic N-terminal helix with the bilayer surface. The interaction energies between the N-terminal helix of PLB and different POPC/cholesterol bilayers quantitatively confirm its stronger interaction with a higher cholesterol-containing membrane. Simulation with 50 mol{\%} of cholesterol further supports the above conclusions, where phospholamban undergoes rapid conformational transition from extended to closed form, which remains stable for the rest of the simulation time and exhibits the strongest interaction with the membrane. Cholesterol participates in hydrogen-bonding and π-stacking interactions with polar and/or aromatic residues and favors membrane association of phospholamban. We observed cholesterol-enrichment in the neighborhood of phospholamban. Moreover, as a modulator of membrane biophysical properties, cholesterol modifies the hydrophobic matching and trans-membrane tilting of phospholamban and also hinders its 2D-lateral mobility. Altogether, our results highlight atomistic details of protein-lipid interplay and provide new insights into the possible effects of cholesterol on conformational dynamics of phospholamban in membrane bilayers.", author = "Moutusi Manna and Chaitali Mukhopadhyay", year = "2011", month = "12", day = "7", doi = "10.1039/c1cp21793c", language = "English", volume = "13", pages = "20188--20198", journal = "Physical Chemistry Chemical Physics", issn = "1463-9076", publisher = "Royal Society of Chemistry", number = "45", } @article{0d489b9e12ef4971b389d6441f9ac0ef, title = "Cholesterol oxidation products and their biological importance", abstract = "The main biological cause of oxysterols is the oxidation of cholesterol. They differ from cholesterol by the presence of additional polar groups that are typically hydroxyl, keto, hydroperoxy, epoxy, or carboxyl moieties. Under typical conditions, oxysterol concentration is maintained at a very low and precisely regulated level, with an excess of cholesterol. Like cholesterol, many oxysterols are hydrophobic and hence confined to cell membranes. However, small chemical differences between the sterols can significantly affect how they interact with other membrane components, and this in turn can have a substantial effect on membrane properties. In this spirit, this review describes the biological importance and the roles of oxysterols in the human body. We focus primarily on the effect of oxysterols on lipid membranes, but we also consider other issues such as enzymatic and nonenzymatic synthesis processes of oxysterols as well as pathological conditions induced by oxysterols.", keywords = "Biological membranes, Biophysical properties, Cholesterol, Oxidation, Oxidative stress, Oxysterols, Reactive oxygen species", author = "Waldemar Kulig and Lukasz Cwiklik and Piotr Jurkiewicz and Tomasz Rog and Ilpo Vattulainen", note = "EXT={"}Cwiklik, Lukasz{"}", year = "2016", doi = "10.1016/j.chemphyslip.2016.03.001", language = "English", volume = "199", pages = "144--160", journal = "Chemistry and Physics of Lipids", issn = "0009-3084", publisher = "Elsevier", } @article{98688882b01e4510b2877dea20a88595, title = "Collective excitations and viscosity in liquid Bi", abstract = "The analysis of extensive density functional/molecular dynamics simulations (over 500 atoms, up to 100 ps) of liquid bismuth at four temperatures between 573 K and 1023 K has provided details of the dynamical structure factors, the dispersion of longitudinal and transverse collective modes, and related properties (power spectrum, viscosity, and sound velocity). Agreement with available inelastic x-ray and neutron scattering data and with previous simulations is generally very good. The results show that density functional/molecular dynamics simulations can give dynamical information of good quality without the use of fitting functions, even at long wavelengths.", author = "Matti Ropo and Jaakko Akola and Jones, {Robert O.}", year = "2016", month = "11", day = "14", doi = "10.1063/1.4965429", language = "English", volume = "145", journal = "Journal of Chemical Physics", issn = "0021-9606", publisher = "American Institute of Physics", number = "18", } @article{01fb535e0bcf42a198ab057f259ec689, title = "Comparison of different cationized proteins as biomaterials for nanoparticle-based ocular gene delivery", abstract = "Cationized polymers have been proposed as transfection agents for gene therapy. The present work aims to improve the understanding of the potential use of different cationized proteins (atelocollagen, albumin and gelatin) as nanoparticle components and to investigate the possibility of modulating the physicochemical properties of the resulting nanoparticle carriers by selecting specific protein characteristics in an attempt to improve current ocular gene-delivery approaches. The toxicity profiles, as well as internalization and transfection efficiency, of the developed nanoparticles can be modulated by modifying the molecular weight of the selected protein and the amine used for cationization. The most promising systems are nanoparticles based on intermediate molecular weight gelatin cationized with the endogenous amine spermine, which exhibit an adequate toxicological profile, as well as effective association and protection of pDNA or siRNA molecules, thereby resulting in higher transfection efficiency and gene silencing than the other studied formulations.", keywords = "Cationized proteins, Gene therapy, Nanoparticles, pDNA, siRNA", author = "Zorzi, {Giovanni K.} and P{\'a}rraga, {Jenny E.} and Bego{\~n}a Seijo and Alejandro Sanchez", year = "2015", month = "11", day = "1", doi = "10.1016/j.colsurfb.2015.08.008", language = "English", volume = "135", pages = "533--541", journal = "Colloids and Surfaces B: Biointerfaces", issn = "0927-7765", publisher = "Elsevier", } @article{903c521041144793abb68b2be4f12dfa, title = "Comparison of starch and gelatin hydrogels for non-toxic supercapacitor electrolytes", abstract = "Starch and gelatin are two of the most abundantly available natural polymers. Their non-toxicity, low cost, and compatibility with aqueous solvents make them ideal for use in ubiquitous, environmentally friendly electronics systems. This work presents the results of conductivity measurements through impedance spectroscopy for gelatin- and starch-based aqueous gel electrolytes. The NaCl-based gels were physically cross-linked. The conductivity values were 84.6 mS/cm at 1.5 mol L−1 and 71.5 mS/cm at 2 mol L−1 for gelatin and starch, respectively. The mechanical properties of gelatin were found preferable to those of starch, although they deteriorated significantly when the salt concentration exceeded 2 mol L−1. The ability of the gels to successfully act as a supercapacitor electrolyte was demonstrated with printed electrodes on plastic substrate. The devices were characterized through cyclic voltammetry measurements. The results imply that these polymer gel electrolytes are very promising for replacing the traditional aqueous liquid electrolytes in supercapacitors in applications where, for example, user and environmental safety is essential.", author = "Anna Railanmaa and Suvi Lehtim{\"a}ki and Donald Lupo", year = "2017", month = "6", day = "1", doi = "10.1007/s00339-017-1068-1", language = "English", volume = "123", journal = "Applied Physics A-Materials Science and Processing", issn = "0947-8396", publisher = "Springer Verlag", number = "6", } @article{b8e67c9331ca4c00a0bd5a661d04f204, title = "Compatibilization of natural rubber/nitrile rubber blends by sol–gel nano-silica generated by in situ method", abstract = "Abstract: Controlled growth of in situ silica, into natural rubber (NR)/nitrile rubber (NBR) blend (40/60 composition by weight) following solution sol–gel method, results in a coherent blend morphology with enhanced composite properties. Similar composites, i.e., in situ silica-filled NR/NBR blend (40/60 by weight), showed better mechanical properties than any other composition that were prepared by soaking sol–gel method in earlier study. However, silica content in the rubber blend was limited to 20 phr (parts per hundred parts of rubber) and could not be increased under experimental condition following soaking sol–gel method. In the present work, silica content is increased (up to 30 phr) beyond that limit for the same blend composition. Accordingly, mechanical properties of the NR/NBR composites are improved. Use of a silane coupling agent, viz., bis-(3-triethoxysilylpropyl)-tetra sulfide, in the reactive sol–gel system during in situ silica generation brings in remarkable effect in silica distribution, rubber–filler interaction and mechanical properties of the composites. TEM micrographs of the selected composites reveal that silica is mostly grown at the interfacial region, when silane is used in particular. This results in further enhancement in mechanical properties and compatibility of the blend at the same silica content as evident from stress–strain and dynamic mechanical analysis studies. The reinforcement of effect in situ silica is assessed by Guth–Gold equation and modified form of Guth equation (with shape factor f = 2.53). The results are supported by the detailed studies on rheological, morphological, mechanical and viscoelastic properties of the composites. Graphical Abstract: [Figure not available: see fulltext.]", keywords = "In situ silica, Reinforcement, Rubber blend, Rubber–filler interaction, Silane treatment, Sol–gel method", author = "Bansod, {Naresh D.} and Kapgate, {Bharat P.} and Chayan Das and Amit Das and Debdipta Basu and Debnath, {Subhas Chandra}", year = "2016", doi = "10.1007/s10971-016-4114-0", language = "English", volume = "80", pages = "548–559", journal = "JOURNAL OF SOL-GEL SCIENCE AND TECHNOLOGY", issn = "0928-0707", publisher = "Springer Verlag", number = "2", } @article{2c02be43be034371a40947c143e5370b, title = "Complex Behavior of Phosphatidylcholine-Phosphatidic Acid Bilayers and Monolayers: Effect of Acyl Chain Unsaturation", abstract = "Phosphatidic acids (PAs) have many biological functions in biomembranes, e.g., they are involved in the proliferation, differentiation, and transformation of cells. Despite decades of research, the molecular understanding of how PAs affect the properties of biomembranes remains elusive. In this study, we explored the properties of lipid bilayers and monolayers composed of PAs and phosphatidylcholines (PCs) with various acyl chains. For this purpose, the Langmuir monolayer technique and atomistic molecular dynamics (MD) simulations were used to study the miscibility of PA and PC lipids and the molecular organization of mixed bilayers. The monolayer experiments demonstrated that the miscibility of membrane components strongly depends on the structure of the hydrocarbon chains and thus on the overall lipid shape. Interactions between PA and PC molecules vary from repulsive, for systems containing lipids with saturated and unsaturated acyl tails (strongly positive values of the excess free energy of mixing), to attractive, for systems in which all lipid tails are saturated (negative values of the excess free energy of mixing). The MD simulations provided atomistic insight into polar interactions (formation of hydrogen bonds and charge pairs) in PC-PA systems. H-bonding between PA monoanions and PCs in mixed bilayers is infrequent, and the lipid molecules interact mainly via electrostatic interactions. However, the number of charge pairs significantly decreases with the number of unsaturated lipid chains in the PA-PC system. The PA dianions weakly interact with the zwitterionic lipids, but their headgroups are more hydrated as compared to the monoanionic form. The acyl chains in all PC-PA bilayers are more ordered compared to single-component PC systems. In addition, depending on the combination of lipids, we observed a deeper location of the PA phosphate groups compared to the PC phosphate groups, which can alter the presentation of PAs for the peripheral membrane proteins, affecting their accessibility for binding. {\circledC}", author = "Waldemar Kulig and Hanna Korolainen and Maria Zatorska and Urszula Kwolek and Paweł Wydro and Mariusz Kepczynski and Tomasz R{\'o}g", year = "2019", month = "4", day = "30", doi = "10.1021/acs.langmuir.9b00381", language = "English", volume = "35", pages = "5944--5956", journal = "Langmuir", issn = "0743-7463", publisher = "AMER CHEMICAL SOC", number = "17", } @article{90c5d7424e4541e5b5865bf71a3f7990, title = "Composite Hydrogels Using Bioinspired Approach with in Situ Fast Gelation and Self-Healing Ability as Future Injectable Biomaterial", abstract = "Biopolymers are attractive candidates to fabricate biocompatible hydrogels, but the low water solubility of most of them at physiological pH has hindered their applications. To prepare a water-soluble derivative of chitosan (WSC) biopolymer, it was grafted with a small anionic amino acid, l-glutamic acid, using a single-step 1-ethyl-3-[3-dimethylaminopropyl]carbodiimide coupling reaction. This resulted in a zwitterion-tethered structure onto the polymer backbone. The degree of substitution range was 13–16 ± 1.25{\%}, which was controlled by varying the feeding reagent ratios. Differential scanning calorimetry- and X-ray diffraction-based analysis confirmed a transition from amorphous into a moderately amorphous/crystalline morphology after amino acid grafting, which made the derivative water-soluble at physiological pH. Composite hydrogels gelated within 60 s when using this WSC together with benzaldehyde-terminated 4-arm poly(ethylene glycol) as cross-linker. The compressive modulus of these hydrogels could be easily tuned between 4.0 ± 1.0 and 31 ± 2.5 kPa, either by changing the cross-linker concentration or total solid content in the final gel. The gels were injectable at the lowest cross-linker as well as total solid content, due to the enhanced elastic behavior. These hydrogels showed biodegradability during a 1 month incubation period in phosphate-buffered saline with weight remaining of 60 ± 1.5 and 44 ± 1.45{\%} at pHs 7.4 and 6.5, respectively. The cytocompatibility of the gels was tested using the fibroblast cell line (i.e., WI-38), which showed good cell viability on the gel surface. Therefore, these hydrogels could be an important injectable biomaterial for delivery purpose in the future.", author = "Musammir Khan and Janne Koivisto and Terttu Hukka and Mikko Hokka and Minna Kellom{\"a}ki", year = "2018", month = "4", day = "11", doi = "10.1021/acsami.8b01351", language = "English", volume = "10", pages = "11950--11960", journal = "ACS Applied Materials & Interfaces", issn = "1944-8244", publisher = "American Chemical Society ACS", number = "14", } @article{a1e5a0b4e6084faaa2d7b3ec55dbef20, title = "Composition and role of the attached and planktonic microbial communities in mesophilic and thermophilic xylose-fed microbial fuel cells", abstract = "A mesophilic (37 °C) and a thermophilic (55 °C) two-chamber microbial fuel cell (MFC) were studied and compared for their power production from xylose and the microbial communities involved. The anode-Attached, membrane-Attached, and planktonic microbial communities, and their respective active subpopulations, were determined by next generation sequencing (Illumina MiSeq), based on the presence and expression of the 16S rRNA gene. Geobacteraceae accounted for 65{\%} of the anode-Attached active microbial community in the mesophilic MFC, and were associated to electricity generation likely through direct electron transfer, resulting in the highest power production of 1.1 W m-3. A lower maximum power was generated in the thermophilic MFC (0.2 W m-3), likely due to limited acetate oxidation and the competition for electrons by hydrogen oxidizing bacteria and hydrogenotrophic methanogenic archaea. Aerobic microorganisms, detected among the membrane-Attached active community in both the mesophilic and thermophilic MFC, likely acted as a barrier for oxygen flowing from the cathodic chamber through the membrane, favoring the strictly anaerobic exoelectrogenic microorganisms, but competing with them for xylose and its degradation products. This study provides novel information on the active microbial communities populating the anodic chamber of mesophilic and thermophilic xylose-fed MFCs, which may help in developing strategies to favor exoelectrogenic microorganisms at the expenses of competing microorganisms.", author = "Paolo Dess{\`i} and Estefania Porca and Johanna Haavisto and Aino-Maija Lakaniemi and Gavin Collins and Lens, {Piet N.L.}", year = "2018", doi = "10.1039/c7ra12316g", language = "English", volume = "8", pages = "3069--3080", journal = "RSC Advances", issn = "2046-2069", publisher = "Royal Society of Chemistry", number = "6", } @article{238b5f1158694f2bb23896be7b0def78, title = "Computational approaches to the chemical sensitivity of semiconducting tin dioxide", abstract = "Some computational approaches to the chemical sensitivity of semiconducting tin dioxide are presented. Chemical sensitivity is often observed using conductance measurement. Therefore, the potential energy barriers in grain contacts between adjacent grains of a polycrystalline semiconductor are the key parameters for transducing the chemical surface sensitivity into the conductance response. The rate equation model describes the electronic exchange between the adsorbed oxygen species and the bulk conduction band of a semiconductor. It predicts the type of the major negative oxygen ion (O2- or O-) at the surface as a function of temperature in agreement with experimental findings. The grain geometry has only a small effect on the potential energy barrier at the surface of finite grains. Even a small neck contact between grains, in the case of mobile donors, decreases strongly the potential energy barrier between grains compared to that in the case of an open grain contact. Results from Monte Carlo simulations with random barrier networks reveal that the current-voltage characteristic of a polycrystalline semiconductor is non-linear at higher voltages and the non-linearity of the network increases with increasing width of the barrier distributions. Electronic-structure calculations with clusters give qualitative information on the role of oxygen vacancies in different atomic planes in SnO2 and its unrelaxed and unreconstructed (110) surface.", keywords = "Electronic structure, Grain contact, Mobile donor, Surface energy barrier", author = "Tuomo Rantala and Vilho Lantto and Tapio Rantala", year = "1998", month = "1", day = "1", doi = "10.1016/S0925-4005(98)00007-0", language = "English", volume = "47", pages = "59--64", journal = "Sensors and Actuators B: Chemical", issn = "0925-4005", publisher = "Elsevier Science", number = "1-3", } @article{f5c4499029dc4b33aa457a64c0aac5db, title = "Computational studies for the interpretation of gas response of SnO2(110) surface", abstract = "Tin dioxide is a widely used material in gas sensing applications. This is partly due to its stable surface structure and high sensitivity to many gases. The interaction of different gas components with an oxide surface may lead to changes in the lattice oxygen content at the surface in addition to changes in the amount of adsorbed species. The electronic and atomic structures of the surface change with the changes in the lattice oxygen content. This leads to surface relaxation and changes in the surface dipole layer of the ionic surface in addition to changes in the Schottky barrier which is a result of the charge accumulation onto the surface from the bulk of the semiconducting oxide. Changes in both the dipole layer and the Schottky barrier change the work function of the semiconductor and may reflect in its electrical conductivity. Here we have used first-principles calculations based on LDA-SCF to study changes in the electronic and atomic structures of the SnO2(110) surface as a result of oxygen exchange between the lattice and the ambient gas. The transducer function relating the changes at the surface to the changes in the conductivity of a ceramic microstructure is also described by an example.", author = "Rantala, {Tuomo S.} and Rantala, {Tapio T.} and Vilho Lantto", year = "2000", month = "6", day = "30", doi = "10.1016/S0925-4005(99)00292-0", language = "English", volume = "65", pages = "375--378", journal = "Sensors and Actuators B: Chemical", issn = "0925-4005", publisher = "Elsevier Science", number = "1", } @article{713a7baa68e94299991af23fa6508758, title = "Computation of Dynamic Polarizabilities and van der Waals Coefficients from Path-Integral Monte Carlo", abstract = "We demonstrate computation of total dynamic multipole polarizabilities using path-integral Monte Carlo method (PIMC). The PIMC approach enables accurate thermal and nonadiabatic mixing of electronic, rotational, and vibrational degrees of freedom. Therefore, we can study the thermal effects, or lack thereof, in the full multipole spectra of the chosen one- and two-electron systems: H, Ps, He, Ps2, H2, and HD+. We first compute multipole-multipole correlation functions up to octupole order in imaginary time. The real-domain spectral function is then obtained by analytical continuation with the maximum entropy method. In general, sharpness of the active spectra is limited, but the obtained off-resonant polarizabilities are in good agreement with the existing literature. Several weak and strong thermal effects are observed. Furthermore, the polarizabilities of Ps2 and some higher multipole and higher frequency data have not been published before. In addition, we compute isotropic dispersion coefficients C6, C8, and C10 between pairs of species using the simplified Casimir-Polder formulas.", author = "Juha Tiihonen and Ilkka Kyl{\"a}np{\"a}{\"a} and Rantala, {Tapio T.}", year = "2018", month = "10", day = "2", doi = "10.1021/acs.jctc.8b00859", language = "English", volume = "14", pages = "5750--5763", journal = "Journal of Chemical Theory and Computation", issn = "1549-9618", publisher = "American Chemical Society", } @article{b466ffb062d04f25b3ee39d6b4da5e55, title = "Concentration-dependent photophysical switching in mixed self-assembled monolayers of pentacene and perylenediimide on gold nanoclusters", abstract = "Photophysical control and switching on organic-inorganic hybrid interfaces are of great interest in diverse fundamental and applicative research areas. 6,13-Bis(triisopropylsilylethynyl)pentacene (TP) is well-known to exhibit efficient singlet fission (SF) for generation of high-yield triplet excited states in aggregated forms, whereas perylenediimide (PDI) ensembles show the characteristic excimer formation. Additionally, a combination of pentacene (electron donor: D) and PDI (electron acceptor: A) is expected to undergo an efficient photoinduced electron transfer (PET), and absorption of two chromophores combined covers the entire visible region. Therefore, the concentration-dependent mixed self-assembled monolayers (SAMs) composed of two chromophores enable us to control and switch the photophysical processes on a surface. In this work, a series of mixed SAMs composed of TP and PDI units on gold nanoclusters (GNCs) were newly synthesized by changing the relative molecular concentration ratios. Structural control of mixed SAMs on a gold surface based on the concentration ratios was successfully achieved. Time-resolved femtosecond and nanosecond transient absorption measurements clearly demonstrate photophysical control and switching of the above competitive reactions such as SF, electron transfer (ET) and excimer formation. The maximum quantum yields of triplet states (ΦT = ∼170{\%}) and electron transfer (ΦET = ∼95{\%}) were quantitatively evaluated by changing the concentration ratios. The rate constants of SF and excimer processes are largely dependent on the concentration ratios, whereas the rate constants of ET processes approximately remain constant. These findings are also discussed based on the statistical framework of the assembly of chromophores on the gold surface.", author = "Daiki Kato and Hayato Sakai and Yasuyuki Araki and Takehiko Wada and Tkachenko, {Nikolai V.} and Taku Hasobe", year = "2018", month = "1", day = "1", doi = "10.1039/c8cp00174j", language = "English", volume = "20", pages = "8695--8706", journal = "Physical Chemistry Chemical Physics", issn = "1463-9076", publisher = "Royal Society of Chemistry", number = "13", } @inproceedings{4600dc67940c4a1e89dd8a4d6b364f53, title = "Conductive layers on surface modified natural fibre based substrates for printed functionality", abstract = "Formation of conductive surfaces by flexographical printing has been studied using an IGT test printer with PEDOT-PSS and Ag conductive inks on coated papers. Printability of multilayer coated paper and TiO2 nanoparticle coating generated by the liquid flame spray process are compared to commercial plastic film used in printed electronics applications. The wettability of TiO2 nanoparticle coating can be altered between superhydrophobic and superhydrophilic states by ultraviolet light. It is observed that superhydrophobicity induced by TiO2 nanoparticles results in poorer ink setting and hence lower conductivities with water-based PEDOT:PSS ink. Therefore, we observe conductivity only after several successive prints. On contrary, we observe several orders of magnitude better conductivities when using a silver ink in flexography. It is believed that sustainable natural fibre based substrates will find more applications in printed electronics application in the future.", author = "Dimitar Valtakari and Roger Bollstr{\"o}m and Mikko Tuominen and Hannu Teisala and Mikko Aromaa and Martti Toivakka and Jurkka Kuusipalo and M{\"a}kel{\"a}, {Jyrki M.} and Jun Uozumi and Saarinen, {Jarkko J.}", year = "2012", language = "English", isbn = "9780816910731", booktitle = "AIChE 2012 - 2012 AIChE Annual Meeting, Conference Proceedings", } @article{2c3f9b41afaa4c47af2eee0476b7580f, title = "Configurational Disorder of Water Hydrogen-Bond Network at the Protein Dynamical Transition", abstract = "We introduce a novel strategy to quantify the disorder of extended water-water hydrogen-bond (HB) networks sampled in particle-based computer simulations. The method relies on the conformational clustering of the HB connectivity states. We successfully applied it to unveil the fine relationship among the protein dynamical transition in hydrated powder, which marks the activation of protein flexibility at Td ≈ 240 K, and the sudden increase in the configurational disorder of the water HB network enveloping the proteins. Our finding links, in the spirit of the Adam-Gibbs relationship, the diffusivity of protein atoms, as quantified by the hydrogen mean-square displacements, and the thermodynamic solvent configurational entropy.", author = "Obaidur Rahaman and Maria Kalimeri and Marina Katava and Alessandro Paciaroni and Fabio Sterpone", year = "2017", month = "7", day = "20", doi = "10.1021/acs.jpcb.7b03888", language = "English", volume = "121", pages = "6792--6798", journal = "Journal of Physical Chemistry Part B", issn = "1520-6106", publisher = "American Chemical Society", number = "28", } @article{99d4f1ffb15a41b7be0adca5be3d742b, title = "Construction of an Interconnected Nanostructured Carbon Black Network: Development of Highly Stretchable and Robust Elastomeric Conductors", abstract = "In the present work, a strong filler-filler network of conductive carbon black was strategically established in an elastomer matrix, which leads to a unique combination of electrical and mechanical properties. The novelty of our composites was the development of a strong percolated morphology of nanostructured conducting carbon black particles by the incorporation of relatively large nonreinforcing spherical silica particles, inside the soft elastomer matrix. This technique allowed us to fabricate solution styrene butadiene rubber (S-SBR) composites with outstanding electrical conductivity of 40 S/m, tensile strength ∼10 MPa, and extensibility up to 200{\%}. Furthermore, the electrical conductivity was strain-independent up to 50{\%} elongation strain. The electrical conductivity was found to be unaltered after 2000 loading-unloading cycles. This is the first ever report of a robust elastomeric system with such high electrical conductivity where all the basic ingredients used were selected from well-known commercially available raw materials of rubber industry. This work directly manifests an industrially viable method for preparing high-performance elastic conductors that can be utilized in robust and flexible applications.", author = "Bhagavatheswaran, {Eshwaran Subramani} and Meenali Parsekar and Amit Das and Le, {Hai Hong} and Sven Wiessner and St{\"o}ckelhuber, {Klaus Werner} and Gerd Schmaucks and Gert Heinrich", year = "2015", month = "9", day = "17", doi = "10.1021/acs.jpcc.5b06629", language = "English", volume = "119", pages = "21723--21731", journal = "Journal of Physical Chemistry C", issn = "1932-7447", publisher = "American Chemical Society ACS", number = "37", } @article{ef1e3195bbef4b998a2bfe8583aaec15, title = "Controllable Electronic Structures and Photoinduced Processes of Bay-Linked Perylenediimide Dimers and a Ferrocene-Linked Triad", abstract = "A series of perylene-3,4,9,10-bis(dicarboximide) (PDI) dimers linked through the bay regions was systematically synthesized to examine the electronic structures and photophysical properties in dependence on the distance and orientation between the two PDI units. The spectroscopic and electrochemical measurements suggested that the coupling value of a directly linked PDI dimer (PDI)2 is much larger than those of para- and meta-phenylene-bridged PDI dimers p-(PDI)2 and m-(PDI)2. The width of Davydov splitting was quantitatively evaluated to compare the coupling values between the two PDI units in these dimers by absorption spectroscopy in frozen 2-methyl-THF. Excimer formation of PDI dimers induced the strong fluorescence quenching and large red-shifts. Femtosecond transient absorption revealed a broad absorption derived from an excimer in the range from about 600nm to the near-IR region. The rate constants of formation and decay of the excimer are strongly dependent on the coupling values. Time-resolved measurements on ferrocene-linked p-(PDI)2 revealed a competition between the photoinduced processes of electron transfer and excimer formation in PhCN, which is in sharp contrast with the sole electron-transfer process in toluene.", keywords = "Electron transfer, Electronic structure, Excimers, Perylenediimides, Photophysics", author = "Haruki Horinouchi and Hayato Sakai and Yasuyuki Araki and Tomo Sakanoue and Taishi Takenobu and Takehiko Wada and Tkachenko, {Nikolai V.} and Taku Hasobe", year = "2016", doi = "10.1002/chem.201601058", language = "English", volume = "22", pages = "9631--9641", journal = "Chemistry: A European Journal", issn = "0947-6539", publisher = "WILEY-V C H VERLAG GMBH", number = "28", } @article{db0c9cc151cd48049a7a2217ac62d951, title = "Controlled Growth of Supported ZnO Inverted Nanopyramids with Downward Pointing Tips", abstract = "High purity porous ZnO nanopyramids with controllable properties are grown on their tips on Si(100) substrates by means of a catalyst-free vapor phase deposition route in a wet oxygen reaction environment. The system degree of preferential [001] orientation, as well as nanopyramid size, geometrical shape, and density distribution, can be finely tuned by varying the growth temperature between 300 and 400 °C, whereas higher temperatures lead to more compact systems with a three-dimensional (3D) morphology. A growth mechanism of the obtained ZnO nanostructures based on a self-catalytic vapor-solid (VS) mode is proposed, in order to explain the evolution of nanostructure morphologies as a function of the adopted process conditions. The results obtained by a thorough chemico-physical characterization enable us to get an improved control over the properties of ZnO nanopyramids grown by this technique. Taken together, they are of noticeable importance not only for fundamental research on ZnO nanomaterials with controlled nano-organization but also to tailor ZnO functionalities in view of various potential applications.", author = "Davide Barreca and Giorgio Carraro and Chiara Maccato and Thomas Altantzis and Kimmo Kaunisto and Alberto Gasparotto", year = "2018", month = "2", doi = "10.1021/acs.cgd.8b00198", language = "English", volume = "18", pages = "2579--2587", journal = "Crystal Growth and Design", issn = "1528-7483", publisher = "American Chemical Society", number = "4", } @article{9bd16fa083564abdab90abb18c6a110a, title = "Controlled Orientations of Neighboring Tetracene Units by Mixed Self-Assembled Monolayers on Gold Nanoclusters for High-Yield and Long-Lived Triplet Excited States through Singlet Fission", abstract = "Although tetracene (Tc) is well-known as a good candidate for singlet fission (SF), the number of high-yield and long-lived triplet excited states through SF is extremely limited because of the relative acceleration of the reverse triplet-triplet annihilation (TTA) considering the energy matching between a singlet and two triplet states. Systematic control of electronic interactions between two neighboring units using conventional covalent linkages and molecular assembly methods to optimize these kinetic processes is quite difficult because of the complicated synthesis and random orientations. In this study, we propose a novel supramolecular strategy utilizing mixed self-assembled monolayers (SAMs) with two different chain lengths. Specifically, mixed Tc-SAMs on gold nanoclusters, which are prepared using Tc-modified heterodisulfides with two different chain lengths, attain high-yield SF (ΦSF ≈ 90{\%}) and individual triplet yields (ΦΤ ≈ 160{\%}). The obtained ΦSF is the highest value among Tc derivatives in homogeneous solution to the best of our knowledge.", author = "Toshiyuki Saegusa and Hayato Sakai and Hiroki Nagashima and Yasuhiro Kobori and Tkachenko, {Nikolai V.} and Taku Hasobe", year = "2019", month = "9", day = "18", doi = "10.1021/jacs.9b06567", language = "English", volume = "141", pages = "14720--14727", journal = "Journal of the American Chemical Society", issn = "0002-7863", publisher = "American Chemical Society", number = "37", } @article{59c97ab440474b018ad892d67cae4f69, title = "Controlling the motion of multiple objects on a Chladni plate", abstract = "The origin of the idea of moving objects by acoustic vibration can be traced back to 1787, when Ernst Chladni reported the first detailed studies on the aggregation of sand onto nodal lines of a vibrating plate. Since then and to this date, the prevailing view has been that the particle motion out of nodal lines is random, implying uncontrollability. But how random really is the out-of-nodal-lines motion on a Chladni plate? Here we show that the motion is sufficiently regular to be statistically modelled, predicted and controlled. By playing carefully selected musical notes, we can control the position of multiple objects simultaneously and independently using a single acoustic actuator. Our method allows independent trajectory following, pattern transformation and sorting of multiple miniature objects in a wide range of materials, including electronic components, water droplets loaded on solid carriers, plant seeds, candy balls and metal parts.", author = "Quan Zhou and Veikko Sariola and Kourosh Latifi and Ville Liimatainen", note = "EXT={"}Zhou, Quan{"} EXT={"}Latifi, Kourosh{"}", year = "2016", month = "9", day = "9", doi = "10.1038/ncomms12764", language = "English", volume = "7", journal = "Nature Communications", issn = "2041-1723", publisher = "Nature Publishing Group", } @article{a39fb4768850465fb5a03d0a77b1d3dd, title = "Control of matrix interferences by the multiple linear regression model in the determination of arsenic, antimony and tin in lead pellets by inductively coupled plasma atomic emission spectrometry", abstract = "A multiple linear regression technique was used to evaluate the matrix interferences in the determination of hydride-forming elements in lead shotgun pellets by inductively coupled plasma atomic emission spectrometry. The determination of arsenic, antimony, and tin in SRM C2416 (Bullet Lead) by ICP-AES failed to obtain the certified concentrations at the 95{\%} level of confidence using the t-test. However, it proved possible, by using the multiple linear regression technique, to correct the concentrations of all three elements to a statistically acceptable level. This method of correction is based on the multiple regression line obtained from the analysis of 19 synthetic mixtures of matrix elements (arsenic, antimony, bismuth, copper, silver, and tin) in five levels of concentrations. The direct determination of bismuth, copper and silver in SRM C2416 was performed with high accuracy and precision (RSD < 2.2{\%}) as was the determination of arsenic, antimony, and tin after the correction. Total element recovery varied from 95.6{\%} to 101.8{\%} in the SRM sample analyzed.", author = "Ari V{\"a}is{\"a}nen and Reijo Suontamo and Jukka Rintala", year = "2002", doi = "10.1039/b108543n", language = "English", volume = "17", pages = "274--276", journal = "Journal of Analytical Atomic Spectrometry", issn = "0267-9477", publisher = "Royal Society of Chemistry", number = "3", } @article{de97d6bbca7c44fe9926dbb170abe323, title = "Convenient extraction method for quantification of thin zinc patina layers", abstract = "Synthetic zinc patina was grown on galvanized steel sheets in supercritical carbon dioxide atmosphere. Different patina compounds were dissolved and quantified using a stepwise immersion and dissolution procedure. The distinct patina components, namely anhydrous zinc carbonate (a dense layer adjacent to metallic zinc) and zinc hydroxy carbonate (nanowires on the surface), were dissolved in glycine solutions, followed by quantification of Zn2+ in the solutes by X-ray fluorescence. The zinc hydroxy carbonate nanowires were readily glycine soluble, and the anhydrous zinc carbonate showed scarce glycine solubility, which enabled their selective quantification. The amount of the remaining (anhydrous) zinc carbonate after glycine extraction was determined from the glycine-soluble zinc oxide after calcination (heat treatment for 10 minutes at 350°C). The results were verified by scanning electron microscopy imaging and Fourier transform infrared spectroscopy measurements.", keywords = "Galvanized steel, Glycine, Supercritical carbon dioxide, Zinc carbonate, Zinc nanowires, Zinc oxide", author = "Ville Saarimaa and Aaretti Kaleva and Teemu Paunikallio and Juha-Pekka Nikkanen and Saara Heinonen and Erkki Lev{\"a}nen and Pasi V{\"a}is{\"a}nen and Antti Markkula", year = "2018", doi = "10.1002/sia.6429", language = "English", volume = "50", pages = "564--570", journal = "Surface and Interface Analysis", issn = "0142-2421", publisher = "Wiley", number = "5", } @article{4f0bbe187d70472c85ecdf2c1a6c6446, title = "Coordination networks incorporating halogen-bond donor sites and azobenzene groups", abstract = "Two Zn coordination networks, {[Zn(1)(Py)2]2(2-propanol)}n (3) and {[Zn(1)2(Bipy)2](DMF)2}n (4), incorporating halogen-bond (XB) donor sites and azobenzene groups have been synthesized and fully characterized. Obtaining 3 and 4 confirms that it is possible to use a ligand wherein its coordination bond acceptor sites and XB donor sites are on the same molecular scaffold (i.e., an aromatic ring) without interfering with each other. We demonstrate that XBs play a fundamental role in the architectures and properties of the obtained coordination networks. In 3, XBs promote the formation of 2D supramolecular layers, which, by overlapping each other, allow the incorporation of 2-propanol as a guest molecule. In 4, XBs support the connection of the layers and are essential to firmly pin DMF solvent molecules through I⋯O contacts, thus increasing the stability of the solvated systems.", author = "Francisco Fernandez-Palacio and Marco Saccone and Arri Priim{\"a}gi and Giancarlo Terraneo and Tullio Pilati and Pierangelo Metrangolo and Giuseppe Resnati", year = "2016", month = "4", day = "7", doi = "10.1039/c6ce00059b", language = "English", volume = "18", pages = "2251--2257", journal = "CrystEngComm", issn = "1466-8033", publisher = "Royal Society of Chemistry", number = "13", } @article{3b79cc1c90004e46b8cd0809c7b6e890, title = "CO oxidation catalyzed by neutral and anionic Cu20 clusters: Relationship between charge and activity", abstract = "Reactions of CO and O2 on neutral and anionic Cu20 clusters have been investigated by spin-polarized density functional theory. Three reaction mechanisms of CO oxidation are explored: reactions with atomic oxygen (dissociated O2) as well as reactions with molecular oxygen, including Langmuir-Hinshelwood (LH) and Eley-Rideal (ER) mechanisms. The adsorption energies, reaction pathways, and reaction barriers for CO oxidation are calculated systematically. The anionic Cu20 - cluster can adsorb CO and O2 more strongly than the neutral counterpart due to the superatomic shell closing of 20 valence electrons which leaves one electron above the band gap. The activation of O2 molecule upon adsorption is crucial to determine the rate of CO oxidation. The CO oxidation proceeds efficiently on both Cu20 and Cu20 - clusters, when O2 is pre-adsorbed dissociatively. The ER mechanism has a lower reaction barrier than the LH mechanism on the neutral Cu20. In general, CO oxidation occurs more readily on the anionic Cu20 - (effective reaction barriers 0.1-0.3 eV) than on the neutral Cu20 cluster (0.3-0.5 eV). Moreover, Cu20 - exhibits enhanced binding for CO2. From the analysis of the reverse direction of CO oxidation, it is observed that the transition of CO2 to CO + O can occur on the Cu20 - cluster, which demonstrates that Cu clusters may serve as good catalyst for CO2 chemistry.", author = "Li Ma and Marko Melander and Kari Laasonen and Jaakko Akola", year = "2015", month = "3", day = "14", doi = "10.1039/c5cp00365b", language = "English", volume = "17", pages = "7067--7076", journal = "Physical Chemistry Chemical Physics", issn = "1463-9076", publisher = "Royal Society of Chemistry", number = "10", } @article{ccfef901c8c64720892b080bb9449abe, title = "Correlation of Surface Morphology and Interfacial Adhesive Behavior between Cellulose Surfaces: Quantitative Measurements in Peak-Force Mode with the Colloidal Probe Technique", abstract = "A better understanding of cellulose-cellulose interactions is needed in applications such as paper making and all-cellulose composites. To date, cellulose-cellulose studies have been chemistry-oriented. In these studies, the sample surfaces have been modified with different chemicals and then tested under an atomic force microscope (AFM) using a colloidal probe (CP). Studies of cellulose-cellulose interaction based on sample morphology and mechanical properties have been rare as a result of the complex surface structure and the soft texture of the cellulose. The current surface interaction models, such as the Johnson-Kendall-Roberts (JKR) model in which the studied bodies are assumed to have smooth surfaces, can no longer fully reveal the interfacial behavior between two cellulose surfaces. Therefore, we propose a new type of contact model for rough-rough interaction by dividing the surface contacts into primary and secondary levels. The main idea of the new model is to take into account local individual contact details between rough surfaces. The model considers the effect of the surface topography by including the asperities and valleys on a cellulose sphere used as the colloidal probe in imaging the topography of a cellulose membrane (CM). In addition, the correlation between the surface morphology and adhesion is studied. To verify the importance of including the effect of the surface roughness in contact analysis and validate our hypothesis on the correlation between the surface morphology and adhesion, an extensive set of experiments was performed. In the experiments, a combination of the AFM peak-force mode (PFM) and the CP technique was employed to acquire a massive amount of information on cellulose-cellulose interactions by measuring the adhesion among six CSs of different sizes and a CM.", author = "Yuli Lai and Hao Zhang and Yasuhito Sugano and Hui Xie and Pasi Kallio", year = "2019", month = "6", day = "4", doi = "10.1021/acs.langmuir.8b03503", language = "English", volume = "35", pages = "7312--7321", journal = "Langmuir", issn = "0743-7463", publisher = "AMER CHEMICAL SOC", number = "22", } @article{22217b3cdfce4df49b3e13a77609a7d8, title = "Coulomb explosion during the early stages of the reaction of alkali metals with water", abstract = "Alkali metals can react explosively with water and it is textbook knowledge that this vigorous behaviour results from heat release, steam formation and ignition of the hydrogen gas that is produced. Here we suggest that the initial process enabling the alkali metal explosion in water is, however, of a completely different nature. High-speed camera imaging of liquid drops of a sodium/potassium alloy in water reveals submillisecond formation of metal spikes that protrude from the surface of the drop. Molecular dynamics simulations demonstrate that on immersion in water there is an almost immediate release of electrons from the metal surface. The system thus quickly reaches the Rayleigh instability limit, which leads to a 'coulomb explosion' of the alkali metal drop. Consequently, a new metal surface in contact with water is formed, which explains why the reaction does not become self-quenched by its products, but can rather lead to explosive behaviour.", author = "Mason, {Philip E.} and Frank Uhlig and V{\'a}clav Vaněk and Tillmann Buttersack and Sigurd Bauerecker and Pavel Jungwirth", year = "2015", doi = "10.1038/nchem.2161", language = "English", volume = "7", pages = "250--254", journal = "Nature Chemistry", issn = "1755-4330", publisher = "Nature Publishing Group", number = "3", } @article{d41bbe08bf8449919d7b8627193cacd9, title = "Crystalline Wax Esters Regulate the Evaporation Resistance of Tear Film Lipid Layers Associated with Dry Eye Syndrome", abstract = "Dry eye syndrome (DES), one of the most common ophthalmological diseases, is typically caused by excessive evaporation of tear fluid from the ocular surface. Excessive evaporation is linked to impaired function of the tear film lipid layer (TFLL) that covers the aqueous tear film. The principles of the evaporation resistance of the TFLL have remained unknown, however. We combined atomistic simulations with Brewster angle microscopy and surface potential experiments to explore the organization and evaporation resistance of films composed of wax esters, one of the main components of the TFLL. The results provide evidence that the evaporation resistance of the TFLL is based on crystalline-state layers of wax esters and that the evaporation rate is determined by defects in the TFLL and its coverage on the ocular surface. On the basis of the results, uncovering the nonequilibrium spreading and crystallization of TFLL films has potential to reveal new means of treating DES.", author = "Paananen, {Riku O.} and Matti Javanainen and Holopainen, {Juha M.} and Ilpo Vattulainen", note = "EXT={"}Paananen, Riku O.{"}", year = "2019", month = "6", day = "25", doi = "10.1021/acs.jpclett.9b01187", language = "English", volume = "10", pages = "3893--3898", journal = "Journal of Physical Chemistry Letters", issn = "1948-7185", publisher = "American Chemical Society", number = "14", } @article{2a7aa58f608247e7b1e5bcd3726067a4, title = "Crystallization and sintering of borosilicate bioactive glasses for application in tissue engineering", abstract = "Typical silicate bioactive glasses are known to crystallize readily during the processing of porous scaffolds. While such crystallization does not fully suppress the bioactivity, the presence of significantly large amounts of crystals leads to a decrease in the rate of reaction of the glass and an uncontrolled release of ions. Furthermore, due to the non-congruent dissolution of silicate glasses, these materials have been shown to remain within the surgical site even 14 years post-operation. Therefore, bioactive materials that can dissolve more effectively and have higher conversion rates are required. Within this work, boron was introduced, in the FDA approved S53P4 glass, at the expense of SiO2. The crystallization and sintering-ability of the newly developed glasses were investigated by differential thermal analysis. All the glasses were found to crystallize primarily from the surface, and the crystal phase precipitation was dependent on the quantity of B2O3 incorporated. The rate of crystallization was found to be lower for the glasses when 25, 50 and 75{\%} of SiO2 was replaced with B2O3. These glasses were further sintered into porous scaffolds using simple heat sintering. The impact of glass particle size and heat treatment temperature on the scaffold porosity and average pore size was investigated. Scaffolds with porosity ranging from 10 to 60{\%} and compressive strength ranging from 1 to 35 MPa were produced. The scaffolds remained amorphous during processing and their ability to rapidly precipitate hydroxycarbonate apatite was maintained. This is of particular interest in the field of tissue engineering as scaffold degradation and reaction is generally faster and offers higher controllability as opposed to the current partially/fully crystallized scaffolds obtained from the FDA approved bioactive glasses.", author = "M. Fabert and N. Ojha and E. Erasmus and M. Hannula and M. Hokka and J. Hyttinen and J. Rocherull{\'e} and I. Sigalas and J. Massera", note = "INT=keb,{"}Fabert, M.{"}", year = "2017", doi = "10.1039/c7tb00106a", language = "English", volume = "5", pages = "4514--4525", journal = "Journal of Materials Chemistry B", issn = "2050-750X", publisher = "Royal Society of Chemistry", number = "23", } @article{b89b90f484024f6eb79bf141c0049013, title = "Crystal structure of 2-methylpiperazine-1,4-diium bis(hydrogen maleate)", abstract = "In the title salt, C5H14N22+·2C4H3O4-, the asymmetric unit contains two independent 2-methylpiperazinium dications, which comprise a racemic pair, and four hydrogen maleate monoanions. In the roughly planar hydrogen maleate anions, intramolecular O - H⋯O hydrogen bonds generate S(7) rings. In the crystal, the four independent anions are linked to the 2-methylpiperazinium cations through N - H⋯O hydrogen bonds, forming two-dimensional layered structures lying parallel to (001).", keywords = "2-methylpiperazine-1,4-diium, Crystal structure, Hydrogen bonding, Hydrogen maleate", author = "Intissar Wecharine and Arto Valkonen and Mohamed Rzaigui and Sta, {Wajda Smirani} and G. Smith", year = "2015", month = "3", day = "1", doi = "10.1107/S2056989015003102", language = "English", volume = "71", pages = "o193--o194", journal = "Acta Crystallographica Section E : Structure Reports Online", issn = "1600-5368", publisher = "International Union of Crystallography", number = "3", } @article{4f191ea8a7ea45f29a446d51caf0dc3d, title = "Deciphering the infrared spectrum of the protonated water pentamer and the hybrid Eigen-Zundel cation", abstract = "Traditionally, infrared band assignment for the protonated water clusters, such as H+(H2O)5, is based on their lowest energy isomer. Recent experiments extend the observation spectral window to lower frequencies, for which such assignment appears to be inadequate. Because this hydrogen-bonded system is highly anharmonic, harmonic spectral calculations are insufficient for reliable interpretation. Consequently, we have calculated the IR spectrum of several isomers of the protonated water pentamer using an inherently anharmonic methodology, utilizing dipole and velocity autocorrelation functions computed from ab initio molecular dynamic trajectories. While the spectrum of H+(H2O)5 is universally assumed to represent the branched Eigen isomer, we find a better agreement for a mixture of a ring and linear isomers. The first has an Eigen core and contributes at high frequencies, whereas the latter accounts for all prominent low-frequency bands. Interestingly, its core is neither a classical Eigen nor a Zundel cation, but rather has hybrid geometry. Such an isomer may play a role in proton conductance along short proton wires.", author = "Waldemar Kulig and Noam Agmon", year = "2014", month = "3", day = "14", doi = "10.1039/c3cp54029d", language = "English", volume = "16", pages = "4933--4941", journal = "Physical Chemistry Chemical Physics", issn = "1463-9076", publisher = "Royal Society of Chemistry", number = "10", } @article{35869a7fcb9c4724ab8f280f12a7d56e, title = "Decoding the Morphological Diversity in Two Dimensional Crystalline Porous Polymers by Core Planarity Modulation", abstract = "Two new chemically stable triazine- and phenyl-core-based crystalline porous polymers (CPPs) have been synthesized using a single-step template-free solvothermal route. Unique morphological diversities were observed for these CPPs [2,3-DhaTta (ribbon) and 2,3-DhaTab (hollow sphere)] by simply altering the linker planarity. A detailed time-dependent study established a significant correlation between the molecular level structures of building blocks with the morphology of CPPs. Moreover, a DFT study was done for calculating the interlayer stacking energy, which revealed that the extent of stacking efficiency is responsible for governing the morphological diversity in these CPPs.", keywords = "covalent organic frameworks, density functional calculations, dihedral angles, morphology, stacking interactions", author = "Arjun Halder and Sharath Kandambeth and Biswal, {Bishnu P.} and Gagandeep Kaur and Roy, {Neha Chaki} and Matthew Addicoat and Salunke, {Jagadish K.} and Subhrashis Banerjee and Kumar Vanka and Thomas Heine and Sandeep Verma and Rahul Banerjee", year = "2016", doi = "10.1002/anie.201600087", language = "English", volume = "55", pages = "7806--7810", journal = "Angewandte Chemie (International Edition)", issn = "1433-7851", publisher = "Wiley-VCH Verlag", number = "27", } @article{9df7e63a5e794fe8a45faa74d3a92c5d, title = "Decomposition of persistent luminescent microparticles in corrosive phosphate glass melt", abstract = "Findings on the decomposition of persistent luminescent (PeL) SrAl2O4:Eu2+,Dy3+ microparticles (MPs) in phosphate glass melt under static condition are reported. PeL phosphate glasses with the composition (50P2O5-10Na2O-40SrO) (in mol{\%}) were prepared by adding the MPs in the glass melt. The decomposition of the MPs occurs during the preparation of the glass and leads to changes in the Eu2+ sites and to the formation of Eu3+ which decreases the PeL properties of the glasses. The decomposition of the MPs depends on the temperature at which the MPs are added in the melt and also on the time before casting the melts.", keywords = "Corrosion, Decomposition, Persistent luminescence, Phosphate glasses, SrAlO:Eu,Dy microparticles", author = "N. Ojha and H. Nguyen and T. Laihinen and T. Salminen and M. Lastusaari and L. Petit", note = "INT=fot,{"}Nguyen, H.{"}", year = "2018", doi = "10.1016/j.corsci.2018.02.050", language = "English", volume = "135", pages = "207--214", journal = "Corrosion Science", issn = "0010-938X", publisher = "Elsevier", } @article{9a6bf5bc1f1d40d489bbbb5a1e0a3e38, title = "Defined-size DNA triple crossover construct for molecular electronics: Modification, positioning and conductance properties", abstract = "We present a novel, defined-size, small and rigid DNA template, a so-called B-A-B complex, based on DNA triple crossover motifs (TX tiles), which can be utilized in molecular scale patterning for nanoelectronics, plasmonics and sensing applications. The feasibility of the designed construct is demonstrated by functionalizing the TX tiles with one biotin-triethylene glycol (TEG) and efficiently decorating them with streptavidin, and furthermore by positioning and anchoring single thiol-modified B-A-B complexes to certain locations on a chip via dielectrophoretic trapping. Finally, we characterize the conductance properties of the non-functionalized construct, first by measuring DC conductivity and second by utilizing AC impedance spectroscopy in order to describe the conductivity mechanism of a single B-A-B complex using a detailed equivalent circuit model. This analysis also reveals further information about the conductivity of DNA structures in general.", author = "Veikko Linko and Jenni Leppiniemi and Paasonen, {Seppo Tapio} and Hyt{\"o}nen, {Vesa P.} and {Jussi Toppari}, J.", year = "2011", month = "7", day = "8", doi = "10.1088/0957-4484/22/27/275610", language = "English", volume = "22", journal = "Nanotechnology", issn = "0957-4484", publisher = "IOP Publishing", number = "27", } @article{c1cdd9f195ca473ab4b3bab3eb874acd, title = "Density functional study of structure and dynamics in liquid antimony and Sbn clusters", abstract = "Density functional/molecular dynamics simulations have been performed on liquid antimony (588 atoms and six temperatures between 600 K and 1300 K) and on neutral Sb clusters with up to 14 atoms. We study structural patterns (coordination numbers, bond angles, and ring patterns, structure factors, pair distribution functions) and dynamical properties (vibration frequencies, diffusion constants, power spectra, dynamical structure factors, viscosity) and compare with available experimental results and with the results of our previous simulations on Bi. Three short covalent bonds characteristic of pnictogens are common in the clusters, and higher temperatures lead in the liquid to broader bond angle distributions, larger total cavity volumes, and weaker correlations between neighboring bond lengths. There are clear similarities between the properties of Sb and Bi aggregates.", author = "Jones, {R. O.} and O. Ahlstedt and J. Akola and M. Ropo", year = "2017", month = "5", day = "21", doi = "10.1063/1.4983219", language = "English", volume = "146", journal = "Journal of Chemical Physics", issn = "0021-9606", publisher = "American Institute of Physics", number = "19", } @article{a27486a42b464ca6994e4161966c0557, title = "Density functional theory study of FePdn (n = 2-14) clusters and interactions with small molecules", abstract = "First-principles calculations have been conducted to investigate the properties of FePdn (n = 2-14) clusters. In the lowest energy structures of FePdn clusters, the Fe atom gradually moves from the convex to the surface, and then to the interior site with the number of Pd atoms increasing from 2 to 14. The magnetic moments of Pdn clusters have been enhanced by the doping of Fe impurity. Furthermore, the adsorption of small molecules, including NH3, H2O, CO, H2, and O2, on the higher stability of FePdn (n = 5, 7, 10, and 12) clusters were studied. The lowest energy adsorption structures are obtained for each molecule. On the whole, the adsorption energies vary as the order of Ea(H2O)