Molecular simulation of the thermophysical properties of fluids: From understanding toward quantitative predictions


Ungerer P., NIETO-DRAGHI C., ROUSSEAU B., Ahunbay G., LACHET V.

JOURNAL OF MOLECULAR LIQUIDS, vol.134, pp.71-89, 2007 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 134
  • Publication Date: 2007
  • Doi Number: 10.1016/j.molliq.2006.12.019
  • Journal Name: JOURNAL OF MOLECULAR LIQUIDS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.71-89
  • Istanbul Technical University Affiliated: No

Abstract

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 main types of molecular simulation methods are introduced. Molecular dynamics (MD) can be used to address equilibrium properties and dynamic behaviour as well. Monte Carlo simulation (MC) is particularly adapted to phase equilibria or physisorption. Both methods require to represent the potential energy, which is classically decomposed into intramolecular (bending, torsion, etc.) and intermolecular (dispersion, repulsion, electrostatic, polarization) contributions.