物理化学学报 >> 1999, Vol. 15 >> Issue (07): 581-587.doi: 10.3866/PKU.WHXB19990702

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模拟吸附在狭缝微孔中的丙烷的微观结构

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:1998-09-24 修回日期:1998-11-25 发布日期:1999-07-15
  • 通讯作者: 汪文川

Simulation of Microscopic Structure of Propane Adsorbed in Slit Micropores

Cao Da-Peng, Wang Wen-Chuan   

  1. Beijing University of Chemical Technology,College of Chemical Engineering,Beijing 100029
  • Received:1998-09-24 Revised:1998-11-25 Published:1999-07-15
  • Contact: Wang Wen-Chuan

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摘要：

用巨正则系综MonteCarlo（GCEMC）方法模拟了活性碳孔吸附丙烷时的微观结构．在GCEMC模拟中，非极性丙烷分子采用单点LJ球状分子模型，狭缝活性碳孔墙采用10-4-3势能模型．在温度T＝134．3K下，模拟并观察到了丙烷分子在狭缝活性碳孔中的吸附、脱附以及毛细凝聚现象，得到了吸附等温线和孔中流体的局部密度轮廓图．从分子水平出发，详细分析了吸附、毛细冷凝时孔中流体的微观结构，为认识、理解吸附的微观机理提供了工具与借鉴．

关键词: 巨正则系统, Monte Carlo模拟, 吸附, 脱附, 毛细凝聚

Abstract:

Adsorption behavior and microscopic structure of propane adsorbed in slit micropores are studied by using the grand canonical ensemble Monte Caro (GCEMC) method. Non-polar propane molecule is modeled as a spherical LJ molecule and the 10-4-3 potential is used for the description of the interaction between propane and a slit pore in the GCEMC simulation. The adsorption, desorption, and capillary condensation have been simulated. The adsorption isotherms and local density profiles in slit pores have been obtained by the GCEMC simulati0n at T = 134. 3K. The microscopic structure of fluids confined in the slit pores is analyzed in detail, which indicates that the GCEMC method is a good tool to understand the microscopic mechanism of adsorption.

Key words: Grand canonical ensemble, Monte Carlo simulation, Adsorption, Desorption, Capilary condensation