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ProSim invests in modeling to serve green chemistry (MEMOBIOL project)

The MEMOBIOL (Modélisation à l'Echelle MOléculaire pour les BIOraffineries Lignocellulosiques – Molecular Scale Modeling for Lignocellulosic Biorefineries) project, led by IFP (Institut Français du Pétrole), focusing on molecular modeling applied to lignocellulosic biomass (wood residues, cereal straw, forestry waste) has been selected by the ANR (French National Research Agency) as part of its 2009 "Chemistry and Processes for Sustainable Development" call for projects.


In addition to IFP, the project brings together six partners from the academic world (Armines -École des Mines de Paris CEP/TEP-, ENSTA-ParisTech -École nationale supérieure des techniques avancées- and LIMHP -Laboratoire d'ingénierie des matériaux et des hautes pressions-), and the industry (Materials Design and ProSim). 

Lignocellulosic biomass is likely to play a major role as a substitution material in the chemicals sector. When designing new chemical products and manufacturing processes using lignocellulosic matter, chemistry needs to have access to tools capable of characterizing the molecules associated with the conversion of these bio-resources. 

MEMOBIOL therefore aims to develop new modeling and calculation technologies capable of reconstructing the physicochemical behavior of molecules derived from lignocellulosic biomass. Unlike hydrocarbons, these molecules belong to a variety of complex oxygen compound families requiring appropriate modeling tools. 

The objective of the project is to develop different types of tools:
“Conventional” modeling tools based on the use of the SAFT (Statistical Fluid Associating Theory) model, on which IFP and LIMHP have been working together closely for several years already. This model will be made available to industry in calculation tools marketed by ProSim.
Molecular simulation tools that reproduce the interactions between atoms in order to predict the properties of a product, an area in which IFP has acquired very broad expertise. In this context, Memobiol will develop new applications for the Monte Carlo Gibbs simulation code, jointly owned by IFP, the CNRS and Université Paris Sud. It is planned to build on this research using the MedeA platform marketed by Materials Design.
Lastly, ENSTA will conduct studies designed to assess the COSMO-RS approach, which consists in characterizing the behavior of a mixture on the basis of a quantum determination of the molecules making it up.

The resulting models will be compared with experimental data obtained from the measurements made by Armines (CEP/TEP) and the data in the literature. 

The cutting-edge technologies resulting from the research conducted by the partners in the MEMOBIOL project will represent invaluable tools to help industry make decisions with respect to their green engineering approach.