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Overview of MedeA® GIBBS capabilities for thermodynamic property calculation and VLE behaviour description of pure compounds and mixtures: application to polar compounds generated from ligno-cellulosic biomass

Marianna Yiannourakou, Philippe Ungerer, Benoît Leblanc, N Ferrando and JM Teuler
Mol. Sim. 39, 1165 (2013)

This paper illustrates the use of Monte Carlo (MC) simulations to study a wide range of systems of interest for biomass conversion into high-added value chemicals and biofuels. The interest is focused on the use of molecular simulation to predict the physical–chemical properties of pure compounds and mixtures at a wide range of temperature and pressure conditions, as well as to provide insight on the mechanisms involved and the molecular characteristics that are related to the macroscopic behaviour of such complex systems. A systematic scaling study has been performed in which our implementation of the MC method is scaled well up to 4 to 12 processors. We have automated tasks such as the implementation of default MC frequencies, statistical parameters, convergence analysis and determination of statistical averages. On this basis, we could determine the equilibrium properties for approximately 100 compounds (alcohols, ethers, ketones, aldehydes, esters, glycols) with the TraPPE-UA and the anisotropic united atoms (AUA) forcefields. TraPPE-UA provides a good prediction of liquid density, and AUA provides a better determination of saturation pressures and normal boiling temperature. Liquid–vapour phase diagrams of binary mixtures are also provided to illustrate the predictive capability of MC simulations. Viewing graphs or configurations allows to validate convergence analysis and to understand the hydrogen-bonded systems.