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
* 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
We introduce the reactive force field (ReaxFF) simulation to predict the
S. S. Han, S. Choi and A. C. T. van Duin, Chem. Commun., 2010, 46, 5713 DOI: 10.1039/C0CC01132K
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