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Effect of framework flexibility on diffusion of short alkanes in metal-organic framework

Xiang Hui Liu Da-Huan Yang Qing-Yuan Mi Jian-Guo Zhong Chong-Li

Effect of framework flexibility on diffusion of short alkanes in metal-organic framework

Xiang Hui, Liu Da-Huan, Yang Qing-Yuan, Mi Jian-Guo, Zhong Chong-Li
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  • Received Date:  02 November 2010
  • Accepted Date:  07 December 2010
  • Published Online:  15 September 2011

Effect of framework flexibility on diffusion of short alkanes in metal-organic framework

  • 1. College of Chemical Engineering, Beijing University of Chemical Technology, Beijing 100029, China

Abstract: Molecular dynamics simulations is performed to study the diffusion of several short alkanes in a flexible and rigid metal-organic framework, IRMOF-1. The results show that the self-diffusivities of alkanes in the flexible framework are larger than in a rigid framework and the activation energies in the flexible framework are less than in the rigid framework. The effect of framework flexibility on the self-diffusiviy increases with temperature inereasing and loading or chain length decreasing. Therefore, in the study of the diffusion behavior of alkanes in the metal-organic framework materials using molecular simulation method, especially for the case of the high temperature and shorter alkane molecules, flexible force field may give more reasonable results.

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