高等学校化学学报

高等学校化学学报 ›› 2002, Vol. 23 ›› Issue (5): 910.

• 研究论文 • 上一篇    下一篇

巨正则系综Monte Carlo模拟方法确定活性炭的微孔尺寸

曹达鹏, 汪文川   

  1. 北京化工大学化学工程学院, 北京100029
  • 收稿日期:2000-11-28 出版日期:2002-05-24 发布日期:2002-05-24
  • 通讯作者: 汪文川(1941年出生),男,教授,博士生导师,主要从事热力学及分子模拟研究.E-mail:wangwc@buct.edu.cn E-mail:wangwc@buct.edu.cn
  • 基金资助:

    国家重点基础研究发展规划项目基金(批准号:G2000048010);国家自然科学基金(批准号:2977604);国家高性能计算基金(批准号:99118)和教育部超重力工程研究中心项目(批准号:715－009-0080)资助.

Grand Canonical Ensemble Monte Carlo Simulation for Determination of Pore Size of Activated Carbon

CAO Da-Peng, WANG Wen-Chuan   

  1. College of Chemical Engineering, Beijing University of Chemical Technology, Beijing 100029, China
  • Received:2000-11-28 Online:2002-05-24 Published:2002-05-24

PDF (PC)

被引次数

47

摘要： 根据299K下甲烷在活性炭中的吸附实验数据,通过调节狭缝微孔的孔宽参数,利用巨正则系综MonteCarlo(GCEMC)方法得到不同孔宽下流体的微观结构以及吸附等温线.比较并拟合模拟结果和实验数据,确定了活性炭微孔的平均孔宽,为下一步求解微孔尺寸分布以及为预测吸附剂在不同温度下吸附不同吸附质分子时的吸附性能提供了基础与指导.模拟中,甲烷分子采用单点Lennard-Jones球型分子模型,活性炭用狭缝孔来近似表征,流体分子与单个狭缝墙的相互作用采用著名的Steele的10－4-3势能模型.模拟表明,此方法为考察介孔材料的微孔分布以及微孔平均孔宽提供了新的思路.

关键词: 巨正则系综, Monte Carlo模拟, 活性炭, 甲烷的吸附, 微孔平均孔宽

Abstract: A grand canonical Ensemble Monte Carlo (GCEMC) simulation for determination of pore width of activated carbon has been carried out by using the adsorption of methane in activated carbon at 299 K.In our GCEMCsimulation, Non-polar methane molecule is modeled as a spherical Lennard-Jones molecule.Activated carbon is modeled as slit pores and the 10-4-3 potential is used for the description of the interaction between methane and a slit pore in the GCEMC simulation.In the simulation, by adjusting the parameter of pore size,the adsorption isotherms of different pore widths are obtained.Compared with experiment data of methane adsorbed in activated carbon, based on the statistical integral equation, the average pore width of activated carbon is solved, which indicates that a combination of GCEMC method and statistical integral equation is a new and useful tool for investigating the pore size distribution or the average pore width of macro-pore material.

Key words: Grand canonical ensemble, Monte Carlo simulation, Activated carbon, Adsorption of methane, Average micro-pore width

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