2010•Chemical CommunicationsRequires access

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

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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Key concepts: ReaxFF, Molecular dynamics, Force field (fiction), Metal-organic framework, Hydrolysis, Metal, Materials science, Chemistry