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Thermodynamic Properties of Multifunctional Polycyclic Compounds from Simulation

Join Dr. Philippe Ungerer in this Month's Webinar.


Dr. Philippe Ungerer will demonstrate how to predict thermodynamic properties of organic molecules of complex structure, particularly representative in heavy compounds (C10-C36) of petroleum fluids using Monte Carlo methods, United Atom forcefields and quantum chemistry.


This topic has been covered by articles authored by Materials Design scientists in three international scientific journals: J. Chem Eng Data (2014), Fluid Phase Equilibria (2018)  Energy and Fuels (2019), in cooperation with research institutes and Total.

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