物理化学学报 >> 2009, Vol. 25 >> Issue (02): 218-222.doi: 10.3866/PKU.WHXB20090204

研究论文 上一篇    下一篇

噻吩分子及其与异辛烷二元混合物在MCM-22分子筛中吸附的蒙特卡罗模拟

张国; 白福全; 周欣; 刘涛; 潘清江; 付宏刚; 张红星   

  1. 吉林大学理论化学研究所, 理论化学计算国家重点实验室, 长春 130023; 黑龙江大学化学化工与材料学院, 哈尔滨 150080
  • 收稿日期:2008-09-08 修回日期:2008-10-15 发布日期:2009-01-16
  • 通讯作者: 张红星 E-mail:zhanghx@mail.jlu.edu.cn

Adsorption of Thiophene and the Mixture of Thiophene and Iso-octane on MCM-22 Zeolite by Monte Carlo Simulation

ZHANG Guo; BAI Fu-Quan; ZHOU Xin; LIU Tao; PAN Qing-Jiang; FU Hong-Gang; ZHANG Hong-Xing   

  1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China; School of Chemistry and Material Science, Heilongjiang University, Harbin 150080, P. R.China
  • Received:2008-09-08 Revised:2008-10-15 Published:2009-01-16
  • Contact: ZHANG Hong-Xing E-mail:zhanghx@mail.jlu.edu.cn

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摘要： 应用巨正则蒙特卡罗模拟方法研究了噻吩分子以及噻吩与异辛烷混合物在MCM-22分子筛中的吸附和分布. 通过模拟获得了噻吩分子在MCM-22分子筛中不同温度(298、363 和393 K)下的吸附等温线和等量吸附热, 以及298 K时噻吩和异辛烷分子二元混合物在MCM-22分子筛中的吸附及分布情况. 结果表明, 吸附温度和吸附压力对噻吩分子在MCM-22分子筛吸附都有影响, 但等量吸附热受温度和吸附量影响较小. 对于二元混合物的吸附, 噻吩和异辛烷在分子筛中存在竞争吸附过程, 噻吩能够大量吸附在MCM-22分子的十元环和超笼中, 而异辛烷主要吸附在MCM-22分子筛的超笼系统, 从而可以将噻吩分子与异辛烷分子分离开来.

关键词: 巨正则蒙特卡罗模拟, MCM-22分子筛, 噻吩, 异辛烷

Abstract: A grand canonical ensemble Monte Carlo simulation was performed to investigate the adsorption and distribution of thiophene, as well as the mixture of thiophene and iso-octane on MCM-22 zeolite. The adsorption isotherms and the isosteric heat of thiophene on MCM-22 zeolite were obtained at different temperatures (298, 363 and 393 K). The simulated results showed that the adsorptive capacity of pure thiophene on MCM-22 could be affected by temperature and pressure. The isosteric heats were similar at different temperatures. For the mixture of thiophene and iso-octane, competitive adsorption of thiophene and iso-octane occurred on MCM-22 zeolite at 298 K. Thiophene can distribute throughout two independent channels of MCM-22 but iso-octane mainly adsorbs within the supercage of MCM-22. Thus, thiophene and iso-octane can be separated effectively by MCM-22 zeolite.

Key words: Grand canonical ensemble Monte Carlo, MCM-22 zeolite, Thiophene, Iso-octane

MSC2000: 

  • O647