ChemInform Abstract: Molecular Dynamics Simulations of Stability of Metal—Organic Frameworks Against H2O Using the ReaxFF Reactive Force Field.

Sang Soo Han,Seung‐Hoon Choi,Adri C T Van Duin

doi:10.1002/chin.201043001

ChemInform Abstract: Molecular Dynamics Simulations of Stability of Metal—Organic Frameworks Against H2O Using the ReaxFF Reactive Force Field.

Sang Soo Han, Seung‐Hoon Choi + Show 1 more

https://doi.org/10.1002/chin.201043001

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Journal: ChemInform

Publication Date: Sep 30, 2010

#Reactive Force Field ReaxFF #Force Field ReaxFF + Show 8 more

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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.

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