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[1]车小军,李毅梅,周勇,等.正戊烷在ZSM系分子筛中吸附性质的分子模拟[J].武汉工程大学学报,2009,(03):12-16.
　CHE Xiao jun,LI Yi mei,ZHOU Yong,et al.Molecular simulation study on the adsorption characteristics of npentane in the ZSM series zeolites[J].Journal of Wuhan Institute of Technology,2009,(03):12-16.
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正戊烷在ZSM系分子筛中吸附性质的分子模拟()
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《武汉工程大学学报》[ISSN:1674-2869/CN:42-1779/TQ]

卷:
期数:
2009年03期
页码:
12-16
栏目:
化学与化学工程
出版日期:
2009-03-28

文章信息/Info

Title:
Molecular simulation study on the adsorption
characteristics of npentane in the ZSM series zeolites
文章编号:
16742869(2009)03001204
作者:
车小军; 李毅梅; 周勇; 孙炜*
武汉工程大学湖北省新型反应器与绿色化学工艺重点实验室，湖北 武汉 430074
Author(s):
CHE Xiaojun; LI Yimei; ZHOU Yong; SUN Wei
Hubei Key Laboratory of Novel Chemical Reactor and Green Chemical Technology，
Wuhan Institute of Technology， Wuhan 430074， China
关键词:
正戊烷; 吸附; 分子筛; 分子模拟
Keywords:
npentane; adsorption; zeolites; molecular simulation
分类号:
O647.3
DOI:
-
文献标志码:
A
摘要:
用巨正则系综蒙特卡罗（GCMC）和构型偏倚蒙特卡罗（CBMC）相结合的分子模拟方法，研究了正戊烷在ZSM系分子筛［MFI（ZSM5）、MEL（ZSM11）、MTW（ZSM12）］上的吸附性质，模拟的吸附热和文献结果一致，相对误差为4.8%.在此基础上，模拟了吸附热、Henry常数、吸附等温线、吸附位等吸附性质，并利用双点Langmuir等温线方程对吸附等温线进行拟合，得到了双点Langmuir等温线参数.
Abstract:
Grand Canonical Monte Carlo（GCMC） simulations and ConfigurationalBias Monte Carlo（CBMC） simulations have been used for investigating the adsorption properties of npentane in ZSM series zeolites， such as MFI（ZSM5）、MEL（ZSM11） and MTW（ZSM12）. The simulated isosteric heat of adsorption was in good agreement with the experimental data reported in literatures and the relative error was 4.8%. Based on these facts， other properties such as isosteric heat of adsorption， Henry`s law constants， adsorption isotherms， potential sites of adsorption were predicted. The adsorption isotherms were described by the dualsite Langmuir equation and the parameters in dualsite Langmuir mode obtained.

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备注/Memo

备注/Memo:
收稿日期：2008-10-06
基金项目：国家自然科学基金(No.50576028)，湖北省教育厅重点项目(No. D20081508)
作者简介：车小军（1983），男，湖北荆门人,硕士研究生.研究方向：分子模拟.
指导老师：孙炜,副教授,博士，硕士研究生导师.研究方向:分子模拟.
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