Gibbs ensemble Monte Carlo simulations of binary mixtures of methane, difluoromethane, and carbon dioxide.

摘要: Gibbs ensemble Monte Carlo simulations were used to study the vapor-liquid equilibrium of binary mixtures carbon dioxide + methane and difluoromethane. The potential forcefields we employ are all atomistic models, have not previously been mixed together mixtures. In addition, characterize microscopic structure these liquid at 230 K 56 bar, in mixture is same as that pure liquid. difluoromethane 283 presence does noticeably perturb difluoromethane, but subtly changed, due a strong interaction between it isobaric-isothermal (NPT) agree well with experimental data, except two extreme regions pressure range. good agreement most simulated state points data encourages one develop more accurate potentials for predicting thermodynamic properties systems other complicated systems, which less amenable measurement by experiment.