Molecular dynamics simulation of benzene diffusion in MOF-5: Importance of lattice dynamics

被引：187

作者：

Amirjalayer, Saeed ^{[1
]}

Tafipolsky, Maxim ^{[1
]}

Schmid, Rochus ^{[1
]}

机构：

[1] Ruhr Univ Bochum, Lehrstuhl Anorgan Chem 2, D-44780 Bochum, Germany

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2007年 / 46卷 / 03期

关键词：

computer chemistry; coordination polymers; host-guest systems molecular dynamics; self-diffusion coefficients;

D O I：

10.1002/anie.200601746

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

(Figure Presented) Doing the locomotion: When benzene molecules diffuse through the metal organic framework MOF-5, they accumulate in pockets (see picture). Molecular dynamics simulations reveal that the correlated lattice motion increases this binding. Only when the the lattice dynamics are considered in the simulation, can the experimental diffusion constants be reproduced. © 2007 Wiley-VCH Verlag GmbH & Co. KGaA.

引用

页码：463 / 466

页数：4

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