Gibbs Ensemble Monte Carlo Simulation for Vapor-Liquid Equilibrium of Binary Mixtures CO₂/C₃H₈, CO₂/CH₃OCH₃, and CO₂/CH₃COCH₃

摘要

Gibbs ensemble Monte Carlo simulations were performed to calculate the vapor- liquid coexistence properties for the binary mixtures CO/CH₈, CO/CHOCH, and CO/CHCOCH. For all the molecules the potential between sites in different molecules was simply calculated by the Lennard-Jones potential. Density of the mixture, composition of the mixture, the pressure-composition diagram, the chemical potential of component, and the radial distribution function were calculated at vapor- liquid equilibrium. The composition and the density of both vapor and liquid from simulation agreed considerably well with the experimental values over a wide range of pressures. The radial distribution functions in the liquid mixtures showed that CO molecules tended to form cluster with each other and CH₈ molecules also aggregated each other due to the weak interaction between CO and CH₈ molecule. However the interaction potentials between the same components were similar to those between the different components in the liquid mixtures CO/CHOCH and CO/CHCOCH.