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

Research output: Contribution to journalArticlepeer-review

99 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)5713-5715
Number of pages3
JournalChemical Communications
Volume46
Issue number31
DOIs
StatePublished - Aug 21 2010

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Chemistry(all)
  • Surfaces, Coatings and Films
  • Metals and Alloys
  • Materials Chemistry

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