The purpose of the present paper is to review what kind of thermophysical properties can be
predicted, either qualitatively or quantitatively with molecular simulation. In a first part, the …

Molecular simulation is an emerging technology for determining the properties of many
systems that are of interest to the oil and gas industry, and more generally to the chemical …

The explicit hydrogen version of the transferable potentials for phase equilibria (TraPPE-EH)
force field is extended to benzene, pyridine, pyrimidine, pyrazine, pyridazine, thiophene …

The explicit-hydrogen version of the transferable potentials for phase equilibria (TraPPE-EH)
force field is extended to various substituted benzenes through the parametrization of the …

Monte Carlo simulations are reported to predict the dependence of the surface tension of
water–alcohol mixtures on the alcohol concentration. Alcohols are modeled using the …

A new force field has been developed for alcohol and polyalcohol molecules. Based on the
anisotropic united-atom force field AUA4 developed for hydrocarbons, it only introduces one …

The development of industrial software, the decreasing cost of computing time, and the
availability of well-tested forcefields make molecular simulation increasingly attractive for …

The automobile industry currently faces the challenge of developing a new generation of
diesel motor engines that satisfy both increasingly stringent emission regulations and …

Molecular simulation is an emerging technique which consists in performing a detailed
simulation of microscopic systems involving typically a few hundreds of molecules. On the …

A combined study by quantum chemistry and Monte Carlo simulation is conducted to extend
the anisotropic united atoms (AUA) intermolecular potential to alkylamines, alkylamides and …