Author:
Xiang Hui ,Liu Da-Huan ,Yang Qing-Yuan ,Mi Jian-Guo ,Zhong Chong-Li ,
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.
Publisher
Acta Physica Sinica, Chinese Physical Society and Institute of Physics, Chinese Academy of Sciences
Subject
General Physics and Astronomy
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