Vapor-liquid equilibria of CH4, CO2 and their binary system CH4 + CO2: A comparison between the molecular simulation and equation

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• 作者：Zhi Yang (1) (2)
  MaoQiong Gong (1)
  Yuan Zhou (1)
  XueQiang Dong (1)
  XiaoDong Li (3)
  HuiYa Li (1)
  JianFeng Wu (1)
  
  1. Key Laboratory of Cryogenics ; Technical Institute of Physics and Chemistry ; Chinese Academy of Sciences ; Beijing ; 100190 ; China
  2. University of Chinese Academy of Sciences ; Beijing ; 100049 ; China
  3. School of Energy and Power Engineering ; Beihang University ; Beijing ; 100191 ; China
  
• 关键词：molecular simulation ; equation of state ; CH4 ; CO2 ; vapor ; liquid equilibrium
• 刊名：SCIENCE CHINA Technological Sciences
• 出版年：2015
• 出版时间：April 2015
• 年：2015
• 卷：58
• 期：4
• 页码：650-658
• 全文大小：902 KB
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• 刊物类别：Engineering
• 刊物主题：Chinese Library of Science
  Engineering, general
  
• 出版者：Science China Press, co-published with Springer
• ISSN：1869-1900

文摘

An accurate knowledge about phase behaviors of CH4, CO2 and their binary mixture is crucial in fields of natural gas liquefaction and refrigeration applications. In this work, two all-atom force fields of TraPPE-EH and EMP2 were used for the components CH4 and CO2, respectively. Then the vapor-liquid equilibria (VLE) of CH4, CO2 and their binary system were calculated via the NVT- and NpT Gibbs Ensemble Monte Carlo Simulations. Meanwhile the traditional method using Equation of State (EoS) to correlate the VLE properties was also investigated. The EoSs considered in this work were three classic cubic RK, SRK, PR and another advanced molecular-based PC-SAFT equations. For pure components, both molecular simulations and the PC-SAFT EoS could obtain satisfactory predictions for all the saturated properties. However, the saturated liquid densities calculated by the cubic EoSs were not so good. It was also observed that the TraPPE-EH force field had a good representation for CH4 molecule, while the EMP2 force field was not enough accurate to represent CO2 molecules. For the mixture CH4 + CO2, SRK and PR showed the best predictions for the saturated pressure-component property, while good results were also obtained via molecular simulations and PC-SAFT EoS. It was suggested that special combining rules or binary interaction parameters were important to obtain enough accurate prediction of the mixed phase behavior. Compared with the cubic EoS, the PC-SAFT and molecular simulation method showed better adaptabilities for both the pure and mixture systems. Besides, the accurate molecular parameters used in the PC-SAFT and molecular simulations could bring about direct and deep understanding about the molecular characteristics.