现代化工

现代化工 ›› 2021, Vol. 41 ›› Issue (11) : 34-38,43. DOI: 10.16606/j.cnki.issn 0253-4320.2021.11.008

技术进展

Materials Studio在金属有机框架材料中气体吸附的应用

王宪飞, 田林宇, 李潘之, 陈小平, 任万忠

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Application of Materials Studio software for gas adsorption in metal organic framework materials

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摘要

综述了全尺度材料模拟软件（materials studio，MS）在MOFs中气体吸附方面的研究进展，重点介绍了MOFs中气体吸附模拟计算时MS软件各个模块的应用。对采用MS软件模拟计算MOFs中气体吸附性能提出了一些建议。

Abstract

The research progress on the application of Materials Studio (MS), a full-scale material simulation software, in gas adsorption by metal organic frameworks (MOFs) is reviewed, with focus on the application of each module of MS software in the simulation calculation of gas adsorption by MOFs.Some suggestions are given for calculating MOFs gas adsorption performance by MS software simulation.