Molecular Thermodynamics: Towards a generic strategy to develop coarse grained force fields
Résumé
During the workshop, we will present a generic top-down strategy, based
on an extended corresponding states framework, to build effective force fields
for some coarse grained molecular models.
As an example the proposed strategy will be applied to the Mie-Chain model.
It will be shown that such an approach, combined with classical molecular
simulations, allows to provide a very good estimate of thermophysical (equi-
librium, interfacial and transport) properties of some fluids typical of the oil
and gas industry.
In addition, it will be shown how such an approach can be combined with mo-
dern molecular thermodynamics to yield thermophysical properties without
molecular simulations.