Diagram of vapor-liquid equilibria for n-pentane using hybrid Gibbs ensemble Monte Carlo simulation

Abstract

In this paper we report the simulation results using the 5-site Lennard-Jones potential function obtained from ab initio interaction energy for n-pentane at level of theory CCSD(T)/aug-cc-pVTZ. The hybrid Gibbs ensemble Monte Carlo (HGEMC) simulation was performed under the same initial conditions for boxes 1 and 2 with 60 molecules and a density of 0.130 g /cm³. The HGEMC simulation was implemented with 10⁶ epochs and value of Cutoff_Radius 10A. The simulation temperature was varied from 100 to 450 K. The thermodynamic results of the vapor-liquid equilibria derived from HGEMC-NVT simulation are consistent with experimental data and other calculation methods.