Using molecular simulation to characterise metal-organic frameworks for adsorption applications

被引：596

作者：

Dueren, Tina ^{[1
]}

Bae, Youn-Sang ^{[2
]}

Snurr, Randall Q. ^{[2
]}

机构：

[1] Univ Edinburgh, Inst Mat & Proc, Sch Engn & Elect, Edinburgh EH9 3JL, Midlothian, Scotland

[2] Northwestern Univ, Dept Chem & Biol Engn, Evanston, IL 60208 USA

来源：

CHEMICAL SOCIETY REVIEWS | 2009年 / 38卷 / 05期

关键词：

CO2; ADSORPTION; FORCE-FIELD; DYNAMICS SIMULATIONS; POROUS MATERIALS; SURFACE-AREAS; CU-BTC; STORAGE; METHANE; INTERPENETRATION; ACTIVATION;

D O I：

10.1039/b803498m

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Molecular simulation is a powerful tool to predict adsorption and to gain insight into the corresponding molecular level phenomena. In this tutorial review, we provide an overview of how molecular simulation can be used to characterise metal-organic frameworks for adsorption applications. Particular attention is drawn to how these insights can be combined to develop design principles for specific applications.

引用

页码：1237 / 1247

页数：11

共 35 条

[1] Molecular dynamics simulation of benzene diffusion in MOF-5: Importance of lattice dynamics
Amirjalayer, Saeed
Tafipolsky, Maxim
Schmid, Rochus
[J]. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2007, 46 (03) : 463 - 466
[2] Molecular screening of metal-organic frameworks for CO2 storage
Babarao, Ravichandar
Jiang, Jianwen
[J]. LANGMUIR, 2008, 24 (12) : 6270 - 6278
[3] Carborane-based metal-organic frameworks as highly selective sorbents for CO2 over methane
Bae, Youn-Sang
Farha, Omar K.
Spokoyny, Alexander M.
Mirkin, Chad A.
Hupp, Joseph T.
Snurr, Randall Q.
[J]. CHEMICAL COMMUNICATIONS, 2008, (35) : 4135 - 4137
[4] Molecular simulation of adsorption sites of light gases in the metal-organic framework IRMOF-1
Dubbeldam, David
Frost, Houston
Walton, Krista S.
Snurr, Randall Q.
[J]. FLUID PHASE EQUILIBRIA, 2007, 261 (1-2) : 152 - 161
[5] Calculating geometric surface areas as a characterization tool for metal-organic frameworks
Dueren, Tina
Millange, Franck
Ferey, Gerard
Walton, Krista S.
Snurr, Randall Q.
[J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2007, 111 (42) : 15350 - 15356
[6] Design of new materials for methane storage
Düren, T
Sarkisov, L
Yaghi, OM
Snurr, RQ
[J]. LANGMUIR, 2004, 20 (07) : 2683 - 2689
[7] DUREN T, 2005, 7 INT C CHAR POR SOL, P161
[8] Frenkel D., 2002, UNDERSTANDING MOL SI, V2nd edn
[9] Design requirements for metal-organic frameworks as hydrogen storage materials
Frost, Houston
Snurr, Randall Q.
[J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2007, 111 (50) : 18794 - 18803
[10] Effects of surface area, free volume, and heat of adsorption on hydrogen uptake in metal-organic frameworks
Frost, Houston
Dueren, Tina
Snurr, Randall Q.
[J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2006, 110 (19) : 9565 - 9570

← 1 2 3 4 →