Occupancy dependence of M-S diffusivity of single component in MFI zeolite

ZHANG Zhou; LIU Hui; CHEN Biaohua

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Occupancy dependence of M-S diffusivity of single component in MFI zeolite

更新时间：2025-12-10

- Occupancy dependence of M-S diffusivity of single component in MFI zeolite
- CIESC Journal Issue 11, Pages: 2054-2058(2005)
- 作者机构：
  
  北京化工大学可控化学反应科学与技术基础教育部重点实验室,北京,100029
- 作者简介：
- 基金信息：
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  CLC：
- Online First：25 November 2005，
  
  Published：25 November 2005
- 稿件说明：
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ZHANG Zhou, LIU Hui, CHEN Biaohua. Occupancy dependence of M-S diffusivity of single component in MFI zeolite[J]. CIESC Journal, 2005, (11): 2054-2058.
DOI：

ZHANG Zhou, LIU Hui, CHEN Biaohua. Occupancy dependence of M-S diffusivity of single component in MFI zeolite[J]. CIESC Journal, 2005, (11): 2054-2058. DOI：

摘要

基于描述多孔介质中表面扩散的Maxwell-Stefan（M-S）方程，结合本文动力学Monte Carlo（KMC）模拟及文献中分子动力学（MD）模拟数据，提出了MFI沸石中M-S扩散系数与覆盖率依赖关系的新表达式.该关系式考虑了分子间相互作用以及饱和吸附覆盖量对扩散系数与覆盖率依赖关系的影响，用于预测强受限组分CF4、弱受限组分CH4以及中度受限组分Xe等7种单组分在MFI沸石中的M-S扩散系数时，结果较现有其他关系式更为合理.

Abstract

A new occupancy-dependence equation of M-S diffusivity in MFI zeolite was developed based on Kinetic Monte Carlo simulation results obtained in this paper and Molecular Dynamics simulation data from literature.The new relation took into account the effects of sorbate-sorbate interaction and saturated adsorption loading by incorporating terms of the L-J energy parameter and saturation loading

and yielded better results than previous equations when calculating M-S diffusivity of weakly confined component CH4

strongly confined component CF4 and moderately confined components such as Ar

SF6

Ne and He in MFI zeolite.

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