First principles based process concepts for complex mixtures conversion
Europe is the second largest global producer of hydrocarbon products. Unavoidably, significant greenhouse gas emissions occur due to the present process implementations. A proper simulation of these processes is crucial to better understand them and, hence, to propose solutions for the present challenges in CO2 emissions abatement. The PR1ME simulation framework for chemical process will combine the fundamental understanding of the occurring reactions at the microkinetic level with molecular reconstruction techniques allowing to bridge the gap between global properties and detailed composition of the complex streams involved. By doing so more adequate simulations of chemical process performance are obtained than what is possible with conventional process simulation software essentially relying on global kinetics between groups of molecules (also denoted as lumps). Given the fundamental nature of the kinetics and reconstruction module in the framework, its applicability spans already a wide range of operating conditions and feed compositions. In the course of the PR1ME project, starting from conventional hydrocarbons as converted in Crude Oil To Chemicals (COTC) processes, the necessary innovation will be embedded in the modules to be applicable too within the circular economy scenario and be capable to simulate the behavior of renewables and plastics derived oils. The ultimate target of PR1ME is to develop patentable process configurations in the area of chemicals production from alternative feeds and/or to license (parts of) the software framework.