A study using both Raman spectroscopy and molecular dynamics
(MD)
simulations was carried out for alkyl ethoxysulfate (AES) surfactants
at various concentrations in solution. Direct comparison between experiment
and simulation shows that the conformational changes observed in MD
are in good agreement with those obtained via Raman spectroscopy.
We show that there is an increase in the relative number oftransconformations with increasing concentration and illustrate
the relationship between phase structure and molecular conformation,
which is often speculated but difficult to confirm. Our results open
up the possibility of applying MD to other surfactants, with the aim
of analyzing conformational behavior, which can typically be difficult
to study experimentally using spectroscopy methods, due to large numbers
of vibrational modes present in large complex molecules.