Molecular dynamics simulations of stability of metal-organic frameworks against H2O using the ReaxFF reactive force field

被引：125

作者：

Han, Sang Soo ^{[1
]}

Choi, Seung-Hoon ^{[2
]}

van Duin, Adri C. T. ^{[3
]}

机构：

[1] KRISS, Ctr Nanocharacterizat, Taejon 305340, South Korea

[2] Insilicotech Co Ltd, Songnam 463943, South Korea

[3] Penn State Univ, Dept Mech & Nucl Engn, University Pk, PA 16802 USA

来源：

CHEMICAL COMMUNICATIONS | 2010年 / 46卷 / 31期

关键词：

ZEOLITIC IMIDAZOLATE FRAMEWORKS; HYDROGEN STORAGE; POROUS MATERIAL; GAS-ADSORPTION; WATER; DESIGN; MOF-5; HYDROCARBONS; CATALYST;

D O I：

10.1039/c0cc01132k

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We introduce the reactive force field (ReaxFF) simulation to predict the hydrolysis reactions and water stability of metal-organic frameworks (MOFs) where the simulation showed that MOF-74 has superior water-resistance compared with isoreticular IRMOF-1 and IRMOF-10.

引用

页码：5713 / 5715

页数：3

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