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:10.1039/c0cc01132k

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

Chem Commun (Camb). 2010 Aug 21;46(31):5713-5. doi: 10.1039/c0cc01132k. Epub 2010 Jul 1.

Authors

Sang Soo Han¹, Seung-Hoon Choi, Adri C T van Duin

Affiliation

¹ Center for Nanocharacterization, Korea Research Institute of Standards and Science, 209 Gajeong-Ro, Yuseong-Gu, Daejeon 305-340, Republic of Korea. sangsoo@kriss.re.kr

PMID: 20593095
DOI: 10.1039/c0cc01132k

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.