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

被引：118
|
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
收藏
页码：5713 / 5715
页数：3
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