Molecular Dynamics Simulations of Breathing MOFs: Structural Transformations of MIL-53(Cr) upon Thermal Activation and CO2 Adsorption

被引：290

作者：

Salles, Fabrice ^{[1
]}

Ghoufi, Aziz ^{[1
]}

Maurin, Guillaume ^{[1
]}

Bell, Robert G. ^{[2
]}

Mellot-Draznieks, Caroline ^{[2
]}

Ferey, Gerard ^{[3
]}

机构：

[1] Univ Montpellier 2, Inst Charles Gerhardt Montpellier, F-34095 Montpellier 05, France

[2] UCL, Dept Chem, London WC1H 0AJ, England

[3] Univ Versailles, Inst Lavoisier, UMR CNRS 8637, F-78035 Versailles, France

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2008年 / 47卷 / 44期

关键词：

carbon dioxide; metal-organic frameworks; molecular dynamics; molecular modeling;

D O I：

10.1002/anie.200803067

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Use the Force: A force field for the MIL-53(Cr) framework was derived and validated by molecular dynamics simulations. This approach allows the "breathing" of the framework in the presence of CO2 to be captured and gives insight into the structural switching mechanism from a narrow- to a large-pore form (see picture). This force field can be used directly in studies of many guest molecules and, with a minimum adjustment, for other MOF systems. (Figure Presented) © 2008 Wiley-VCH Verlag GmbH & Co. KGaA.

引用

页码：8487 / 8491

页数：5

共 43 条

[1] Molecular dynamics simulation of benzene diffusion in MOF-5: Importance of lattice dynamics [J].