圆柱孔的势能模型

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圆柱孔的势能模型

张现仁; 汪文川

College of Chemical Engineering, Beijing University of Chemical Technol0gy, Beijing 100029,
China

收稿日期:1900-01-01 修回日期:1900-01-01 出版日期:2001-12-28 发布日期:2001-12-28
通讯作者: 张现仁

A Potential Model for Cylindrical Pores

ZHANG Xianren; WANG Wenchuan

College of Chemical Engineering, Beijing University of Chemical Technol0gy, Beijing 100029,
China

Received:1900-01-01 Revised:1900-01-01 Online:2001-12-28 Published:2001-12-28
Contact: ZHANG Xianren

摘要/Abstract

摘要： An analytical potential for cylindrical pores has been derived by introducing a variational
method into the integration for the calculation of the interaction energy between the wall
molecules and a test molecule, all of which are represented by Lennard-Jones potential. The
model proposed gives good fito the results from the cylindrical surface model and the
pseudoatom model. To test the potential proposed rigorously, we have carried out grand
canonical ensemble Monte Carlo(GCMC) simulation of nitrogen in the MCM-41 pore at 77 K, and
compared the simulated adsorption isotherm with the experimental data reported in the
literature. The simulated isotherm from our model is in almost qualitative agreement with
experiment. Consequently, the model proposed provides an explicit and accurate description
of cylindrical pores represented by the Lennard-Jones potential. Moreover, the model can be
easily applied to a variety of cylindrical pores, ranging from cylindrical surface to
finite thickness walls, in both theoretical studies and computer simulations.

关键词: 圆柱孔;势能模型;MCM-41;GCMC;模拟;等温线;圆柱面;多孔介质;中孔介质;氮;活性碳;吸附

Abstract: An analytical potential for cylindrical pores has been derived by introducing a variational
method into the integration for the calculation of the interaction energy between the wall
molecules and a test molecule, all of which are represented by Lennard-Jones potential. The
model proposed gives good fito the results from the cylindrical surface model and the
pseudoatom model. To test the potential proposed rigorously, we have carried out grand
canonical ensemble Monte Carlo(GCMC) simulation of nitrogen in the MCM-41 pore at 77 K, and
compared the simulated adsorption isotherm with the experimental data reported in the
literature. The simulated isotherm from our model is in almost qualitative agreement with
experiment. Consequently, the model proposed provides an explicit and accurate description
of cylindrical pores represented by the Lennard-Jones potential. Moreover, the model can be
easily applied to a variety of cylindrical pores, ranging from cylindrical surface to
finite thickness walls, in both theoretical studies and computer simulations.

Key words: potential model, cylindrical pores, GCMC, MCM-41

张现仁, 汪文川. 圆柱孔的势能模型[J]. CIESC Journal.

ZHANG Xianren, WANG Wenchuan. A Potential Model for Cylindrical Pores[J]. .

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圆柱孔的势能模型

A Potential Model for Cylindrical Pores

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