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Project

First principles based process concepts for complex mixtures conversion (PR1ME)

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.

Date:1 Aug 2020 →  31 Jan 2022
Keywords:computer simulations, chemical reaction kinetics, complex mixtures
Disciplines:Chemical process design, Heterogeneous catalysis, Reacting systems, Modelling, simulation and optimisation, Chemical kinetics and thermodynamics, Intensification