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Research on molecule simulation force field of MOFs based on structural flexibility

Authors： XU Chunhua, WANG Xiumin

Units： 1College of Mechanical and Electrical Engineering, China University of Petroleum (East China), Qingdao, 266580, China; 2College of Materials Science and Engineering, China University of Petroleum (East China

KeyWords： metal-organic framework; flexibility; dynamic simulation; force field; aperture

ClassificationCode：O641-3

year,volume(issue):pagination： 2022,42(1):98-103

Abstract：

The molecular simulation study on the structural flexibility of metal organic framework materials (MOFs) has important guiding significance for the accurate prediction of experimental results. Molecular dynamics simulation methods are used to study the effects of different charge states (No charge, Qeq charge and DDEC charge) under three different force fields (Dreiding、UFF and UFF4MOF force field) on the flexibility of zeolite imidazolate framework materials (ZIFs). And by screening the precise flexible force field, the influence of the force field on the aperture distribution of the metal organic frame material is explored. The results show that the accuracy of DDEC charge distribution model under UFF force field is the highest considering the maximum free sphere diameter df of ZIF-8. Considering the maximum diameter dif of ZIF-8, the charge-free distribution model of UFF force field has the highest accuracy. The results provide a more accurate force field for further study on the membrane separation performance of ZIF-8, which can be used to predict the material properties. The difference in accuracy between them and the influence of restrictions on bond length and bond angle around Zn on different force field models will be discussed in the follow-up study.

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AuthorIntro：

徐春华（1967-），女，江苏宜兴人，高级实验师，主要研究方向：计算机应用

Reference：

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