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

You do not have JavaScript enabled. Please enable JavaScript to access the full features of the site or access our non-JavaScript page.

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

Sang Soo Han,*^a Seung-Hoon Choi^b and Adri C. T. van Duin^c

Author affiliations

* Corresponding authors

^a Center for Nanocharacterization, Korea Research Institute of Standards and Science (KRISS), 209 Gajeong-Ro, Yuseong-Gu, Daejeon 305-340, Republic of Korea
E-mail: sangsoo@kriss.re.kr
Fax: +82-42-868-5047
Tel: +82-42-868-5733

^b Insilicotech Co. Ltd., Seongnam 463-943, Republic of Korea

^c Department of Mechanical and Nuclear Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, USA

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.

Download options Please wait...

Supplementary files

Simulation details including ReaxFF parameters PDF (735K)

Article information

DOI: https://doi.org/10.1039/C0CC01132K
Article type: Communication
Submitted: 27 Apr 2010
Accepted: 10 Jun 2010
First published: 01 Jul 2010

Download Citation

Chem. Commun., 2010,46, 5713-5715

Permissions

Request permissions

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

S. S. Han, S. Choi and A. C. T. van Duin, Chem. Commun., 2010, 46, 5713 DOI: 10.1039/C0CC01132K

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Social activity

Fetching data from CrossRef.
This may take some time to load.

Chemical Communications