Calculation and visualization of free energy barriers for several VOCs and TNT in HKUST-1

被引：12

作者：

Sarkisov, Lev ^{[1
]}

机构：

[1] Univ Edinburgh, Inst Mat & Proc, Edinburgh, Midlothian, Scotland

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2012年 / 14卷 / 44期

关键词：

METAL-ORGANIC FRAMEWORKS; MONTE-CARLO SIMULATIONS; BENZENE DIFFUSION; FORCE-FIELD; ADSORPTION; DENSITY; TOOLS; MOF-5; RDX;

D O I：

10.1039/c2cp42319g

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A simple protocol based on a lattice representation of the porous space is proposed to locate and characterize the free energy bottle-necks in rigid metal organic frameworks. As an illustration we apply this method to HKUST-1 to demonstrate that there are impassable free energy barriers for molecules of trinitrotoluene in this structure.

引用

页码：15438 / 15444

页数：7

共 51 条

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

Amirjalayer, Saeed ;

Tafipolsky, Maxim ;

Schmid, Rochus .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2007, 46 (03) :463-466

[2] Mechanism of benzene diffusion in MOF-5: A molecular dynamics investigation [J].

Amirjalayer, Saeed ;

Schmid, Rochus .

MICROPOROUS AND MESOPOROUS MATERIALS, 2009, 125 (1-2) :90-96

[3] Computational screening of homochiral metal-organic frameworks for enantioselective adsorption [J].

Bao, Xiaoying ;

Broadbelt, Linda J. ;

Snurr, Randall Q. .

MICROPOROUS AND MESOPOROUS MATERIALS, 2012, 157 :118-123

[4]

Barthelet K, 2002, ANGEW CHEM INT EDIT, V41, P281, DOI 10.1002/1521-3773(20020118)41:2<281::AID-ANIE281>3.0.CO

[5]

2-Y

[6] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[7] Direct growth of Cu3(BTC)2(H2O)3•xH2O thin films on modified QCM-gold electrodes -: Water sorption isotherms [J].

Biemmi, Enrica ;

Darga, Alexander ;

Stock, Norbert ;

Bein, Thomas .

MICROPOROUS AND MESOPOROUS MATERIALS, 2008, 114 (1-3) :380-386

[8] DETERMINING ATOM-CENTERED MONOPOLES FROM MOLECULAR ELECTROSTATIC POTENTIALS - THE NEED FOR HIGH SAMPLING DENSITY IN FORMAMIDE CONFORMATIONAL-ANALYSIS [J].

BRENEMAN, CM ;

WIBERG, KB .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1990, 11 (03) :361-373

[9] Molecular Simulation Study on the Separation of Xylene Isomers in MIL-47 Metal-Organic Frameworks [J].

Castillo, J. M. ;

Vlugt, T. J. H. ;

Calero, Sofia .

JOURNAL OF PHYSICAL CHEMISTRY C, 2009, 113 (49) :20869-20874

[10] A chemically functionalizable nanoporous material [Cu3(TMA)2(H2O)3]n [J].

Chui, SSY ;

Lo, SMF ;

Charmant, JPH ;

Orpen, AG ;

Williams, ID .

SCIENCE, 1999, 283 (5405) :1148-1150

← 1 2 3 4 5 6 →