物理化学学报 >> 2001, Vol. 17 >> Issue (08): 723-727.doi: 10.3866/PKU.WHXB20010811

研究论文 上一篇    下一篇

Gibbs系综Monte Carlo模拟甲烷的吸附平衡

周健;汪文川   

  1. 北京化工大学化学工程学院,北京, 100029
  • 收稿日期:2001-01-08 修回日期:2001-04-09 发布日期:2001-08-15
  • 通讯作者: 汪文川 E-mail:wangwc@buct.edu.cn

Gibbs Ensemble Monte Carlo Simulation of Adsorption Equilibrium of Methane

Zhou Jian;Wang Wen-Chuan   

  1. College of Chemical Engineering,Beijing University of Chemical Technology,Beijing 100029
  • Received:2001-01-08 Revised:2001-04-09 Published:2001-08-15
  • Contact: Wang Wen-Chuan E-mail:wangwc@buct.edu.cn

摘要: 在263、298和313 K下,对甲烷在1.91 nm的活性炭孔中的吸附平衡进行了Gibbs系综Monte Carlo(GEMC)模拟的研究.改进了GEMC方法,使之可用于模拟指定压力下的吸附平衡.通过改进的GEMC模拟,得到了在1.91 nm的活性炭中甲烷在263、298和313 K时的吸附等温线;发现263 K时的超额吸附量要大于298 K、313 K时的超额吸附量; 且不同温度下的超额吸附等温线均存在一最大超额吸附.263 K时,超额吸附量在5.0 MPa时出现最大值;而298 K、313 K时超额吸附量则在7.0 MPa时出现最大值.此工作为不同温度下天然气吸附存贮过程的开发及设计提供了依据.

关键词: 甲烷, 吸附, 分子模拟, Gibbs系综Monte Carlo

Abstract: The adsorption equilibrium of methane in activated carbon was simulated by the Gibbs ensemble Monte Carlo(GEMC) method.A modified GEMC method was proposed to simulate the adsorption equilibrium at a specified pressure.The excess adsorption at 263 K is larger than that at 298 K or 313 K.There exists a maximum excess adsorption at each temperature.At 263 K,the excess adsorption reaches the maximum at 5.0 MPa; while at 298 K or 313 K,the excess adsorption reaches the maximum at about 7.0 MPa.

Key words: Methane, Adsorption, Molecular simulation, Gibbs ensemble Monte Carlo