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1-丁烯在MCM-22分子筛中的吸附与扩散：Monte Carlo与动力学模拟研究
  • ISSN号：0567-7351
  • 期刊名称：《化学学报》
  • 时间：0
  • 分类：TQ424.25[化学工程] TQ221.213[化学工程—有机化工]
  • 作者机构：[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, [2]黑龙江大学化学化工与材料学院,哈尔滨150080
  • 相关基金：国家自然科学基金（Nos.20573042,20703015）、黑龙江省自然科学基金（No.B200601）、黑龙江大学杰出青年基金（No.JC2006L2）和黑龙江大学青年科学基金（No.QL200425）资助项目.
作者： 张国[1,2], 张红星[1], 朱宇君[1,2], 潘清江[2], 付宏刚[2]
关键词： MCM-22分子筛:巨正则Monte, CARLO模拟, 分子动力学模拟, 1-丁烯, MCM-22 zeolite, grand canonical Monte Carlo simulation, molecular dynamics simulation, 1-butene
中文摘要：

采用巨正则Monte Carlo方法和分子动力学方法研究了1-丁烯在MCM．22分子筛中的吸附现象和扩散行为，得到了1-丁烯吸附在该分子筛孔道中的相互作用能和在不同孔道中的扩散轨迹和扩散系数．结果表明1-丁烯在MCM-22分子筛中主要存在两个相互作用能区间，1-丁烯优先吸附在十元环孔道中；1-丁烯的扩散和移动主要发生在十二元环超笼的中部，十元环孔道中的1-丁烯扩散速度明显小于十二元环超笼系统中的扩散速度．

英文摘要：

The adsorption and diffusion of 1-butene in MCM-22 zeolite have been investigated by the methods of grand canonical Monte Carlo （GCMC） simulation and molecular dynamics （MD）, respectively. The interaction energy, the trajectories, and the diffusion coefficients in different channels were obtained. The calculated results showed that two interaction energy regions existed in MCM-22 zeolite; and 1-butene molecules were preferentially adsorbed in 10-MR （member rings） channel systems. The diffusion and the movement of 1-butene mainly happened in the middle of 12-MR supercages, and the diffusion of 1-butene in the 10-MR channel was slower than that in the 12-MR systems.

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期刊信息
  • 《化学学报》
  • 北大核心期刊（2014版）
  • 主管单位:中国科学院
  • 主办单位:中国化学会 中国科学院上海有机化学研究所
  • 主编：周其林
  • 地址：上海市零陵路345号
  • 邮编：200032
  • 邮箱：hxxb@sioc.ac.cn
  • 电话：021-54925085
  • 国际标准刊号：ISSN：0567-7351
  • 国内统一刊号：ISSN：31-1320/O6
  • 邮发代号:4-209
  • 获奖情况:
  • 首届国家期刊奖,第二届国家期刊奖提名奖,中国期刊方阵“双高期刊”
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  • 被引量:28694