Application of Molecular Simulation in the Gibbs Ensemble to Predict Liquid-Vapor Equilibrium Curve of Acetonitrile

摘要

The Lennard-Jones (LJ) parameters of the nitrile group (CN) have been optimized on the basis of selected experimental properties of acetonitrile following the method proposed by Ungerer (2000). The resulting parameters have been used to determine both the liquid vapor coexistence curve of acetonitrile by performing Monte Carlo simulations in the Gibbs Ensemble and its critical parameters.