Computer Simulation Of The Vapor-Lquid Equilibria Of Fluids

By using the Gibbs ensemble Monte Carlo (GEMC) method, we have simulated the Stockmayer model fluids. The effects of dipolar interactions of the molecules to the vapor-liquid equilibria (VLE), especially to the critical properties, have been investigated. Then, taking account into dipolar interactions, the effective Stockmayer potential model was used to simulate the VLE of three toxic gases and the amines with temperature independent parameters. The results show that the effective Stockmayer potential model gives better results than other models. It may be concluded that the effective Stockmayer model is suitable to describe the properties of the dipolar fluids.In addition, the pore-pore GEMC method has been used for the simulation of the VLE of CCl4 in the carbon slit pores, and we investigate the effects of the slit pore widths on the phase diagrams and the critical properties. It can provide theoretical basis and data for the design of recovering and storage processes for CCl4.