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

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

Research output: Contribution to journal › Article › peer-review

124 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 language	English (US)
Pages (from-to)	5713-5715
Number of pages	3
Journal	Chemical Communications
Volume	46
Issue number	31
DOIs	https://doi.org/10.1039/c0cc01132k
State	Published - Aug 21 2010

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
Ceramics and Composites
Metals and Alloys
Materials Chemistry
Surfaces, Coatings and Films
General Chemistry
Catalysis

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

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.",

author = "Han, {Sang Soo} and Choi, {Seung Hoon} and {Van Duin}, {Adri C.T.}",

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AU - Han, Sang Soo

AU - Choi, Seung Hoon

AU - Van Duin, Adri C.T.

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Y1 - 2010/8/21

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AB - 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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JO - Chemical Communications

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

Abstract

All Science Journal Classification (ASJC) codes

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