Molecular simulations as a tool for predicting phase equilibria and transport properties of fluids

摘要

We briefly review the molecular simulation methods which can be used to predict thermophysical properties of fluids and fluid mixtures. It is shown in this paper, on the one hand, how the Gibbs Ensemble Monte Carlo Method allows phase behavior predictions For real fluids under conditions for which experimental data are Difficult or impossible to obtain. On the other hand, the molecular Dynamics methods used for predicting transport properties of Molecular fluids are described. Finally we discuss possible future Applications of these methods.