Molecular Dynamics Simulations of Stability of Metal-Organic Frameworks against H2O Using ReaxFF Reactive Force Field
슈퍼관리자
2021-05-21
Molecular Dynamics Simulations of Stability of Metal-Organic Frameworks against H2O Using ReaxFF Reactive Force Field
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Authors :
S. S. Han, S. -H. Choi, and A. C. T. van Duin
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Journal :
Chemical Communications
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Vol :
46
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Page :
5713-5715
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Year :
2010
Abstract
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.
