天津大学学报(英文版)
天津大學學報(英文版)
천진대학학보(영문판)
TRANSACTIONS OF TIANJIN UNIVERSITY
2014年
2期
79-85
,共7页
张吕鸿%张晶%闫娇%孙永利%刘玉花%刘萌萌
張呂鴻%張晶%閆嬌%孫永利%劉玉花%劉萌萌
장려홍%장정%염교%손영리%류옥화%류맹맹
Gibbs ensemble Monte Carlo%vapor-liquid equilibrium simulation%NERD%radial distribution function
The vapor-liquid equilibrium (VLE) properties for the binary and ternary mixtures of CH4, C2H4 and iso-C4H10 are of great importance in the recovery of ethylene from mixture containing CH4 and C2H4 with iso-C4H10 as solvent. Hence, Gibbs ensemble Monte Carlo (GEMC) simulations were used to estimate vapor-liquid equilibrium for the binary and ternary mixtures of CH4, C2H4 and iso-C4H10 with the united atom potential NERD model. The selected simulation conditions are based on the experiment in the literature. The results of this work were shown to be in satis-factory agreement with available experimental data and predictions of Peng-Robinson equation of state. The structure of simulated liquid phase is also characterized by radial distribution function (RDF), which contributes to further un-derstanding of the VLE curve of these systems. RDF is not sensitive to the pressure and temperature range. With the increase of pressure or the decrease of temperature, the molecules tend to gather together.