Vapor-Liquid Equilibrium Simulation of Binary and Ternary Mixtures of CH_4,C_2H_4 and iso-C_4H_(10)  

作　　者：张吕鸿 张晶 孙永利 闫娇 刘玉花 刘萌萌 

机构地区：[1]School of Chemical Engineering and Technology,Tianjin University [2]National Engineering Research Center for Distillation Technology,Tianjin University

出　　处：《Transactions of Tianjin University》2014年第2期79-85,共7页天津大学学报（英文版）

基　　金：Supported by the Program for Changjiang Scholars and Innovative Research Team in University of Ministry of Education of China(No.IRT0936);National Basic Research Program of China("973"Program,No.2009CB219905 and No.2009CB219907)

摘　　要：The vapor-liquid equilibrium(VLE) properties for the binary and ternary mixtures of CH4,C2H4 and isoC4H10 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 satisfactory 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 understanding 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.The vapor-liquid equilibrium（VLE） properties for the binary and ternary mixtures of CH4,C2H4 and isoC4H10 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 satisfactory 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 understanding 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.

关 键 词：Gibbs ensemble Monte Carlo vapor-liquid equilibrium simulation NERD radial distribution function 

分 类 号：O642[理学—物理化学]