The ReaxFF reactive force-field: Development, applications, and future directions

Senftle, Thomas; Hong, Sungwook; Islam, Md Mahbubul; Kylasa, Sudhir; Zheng, Yuanzia; Shin, Yun Kyung; Junkermeier, Chad; Engel-Herbert, Roman; Janik, Michael J.; Aktulga, Hasan Metin; Verstraelen, Toon; Grama, Ananth

doi:10.1038/npjcompumats.2015.11

Title: The ReaxFF reactive force-field: Development, applications, and future directions

Journal Article · Fri Mar 04 00:00:00 EST 2016 · npj Computational Materials

DOI:https://doi.org/10.1038/npjcompumats.2015.11· OSTI ID:1261375

Senftle, Thomas ^[1]; Hong, Sungwook ^[1]; Islam, Md Mahbubul ^[1]; Kylasa, Sudhir ^[2]; Zheng, Yuanzia ^[1]; Shin, Yun Kyung ^[1]; Junkermeier, Chad ^[1]; Engel-Herbert, Roman ^[1]; Janik, Michael J. ^[1]; Aktulga, Hasan Metin ^[3]; Verstraelen, Toon ^[4]; Grama, Ananth ^[1]

Pennsylvania State Univ., University Park, PA (United States). Dept of Physics
Purdue Univ., West Lafayette, IN (United States)
Michigan State Univ., East Lansing, MI (United States)
Ghent Univ., Zwijnaarde (Belgium)

The reactive force-field (ReaxFF) interatomic potential is a powerful computational tool for exploring, developing and optimizing material properties. Methods based on the principles of quantum mechanics (QM), while offering valuable theoretical guidance at the electronic level, are often too computationally intense for simulations that consider the full dynamic evolution of a system. Alternatively, empirical interatomic potentials that are based on classical principles require significantly fewer computational resources, which enables simulations to better describe dynamic processes over longer timeframes and on larger scales. Such methods, however, typically require a predefined connectivity between atoms, precluding simulations that involve reactive events. The ReaxFF method was developed to help bridge this gap. Approaching the gap from the classical side, ReaxFF casts the empirical interatomic potential within a bond-order formalism, thus implicitly describing chemical bonding without expensive QM calculations. As a result, this article provides an overview of the development, application, and future directions of the ReaxFF method.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Energy Frontier Research Centers (EFRC) (United States). Fluid Interface Reactions, Structures and Transport Center (FIRST)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1261375

Journal Information:: npj Computational Materials, Vol. 2; ISSN 2057-3960

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Hydrogen bond analysis of confined water in mesoporous silica using the reactive force field Mizuguchi, Tomoko; Hagita, Katsumi; Fujiwara, Susumu Taylor & Francis https://doi.org/10.6084/m9.figshare.9638705	text	January 2019
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Measuring surface charge: why experimental characterization and molecular modeling should be coupled Hartkamp, Remco; Biance, Anne-Laure; Fu, Li arXiv https://doi.org/10.48550/arxiv.1808.08799	text	January 2018

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