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, cilt.134, ss.71-89, 2007 (SCI İndekslerine Giren Dergi) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 134
  • Basım Tarihi: 2007
  • Doi Numarası: 10.1016/j.molliq.2006.12.019
  • Sayfa Sayıları: ss.71-89


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.