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

被引：0
作者：
Thomas P Senftle
Sungwook Hong
Md Mahbubul Islam
Sudhir B Kylasa
Yuanxia Zheng
Yun Kyung Shin
Chad Junkermeier
Roman Engel-Herbert
Michael J Janik
Hasan Metin Aktulga
Toon Verstraelen
Ananth Grama
Adri C T van Duin
机构：
[1] Pennsylvania State University,Department of Chemical Engineering
[2] Pennsylvania State University,Department of Mechanical and Nuclear Engineering
[3] Department of Computer Science and Engineering,Department of Materials Science and Engineering
[4] Pennsylvania State University,Department of Computer Science and Engineering
[5] Michigan State University,undefined
[6] Center for Molecular Modeling (CMM),undefined
[7] Ghent University,undefined
来源：
npj Computational Materials | / 2卷
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摘要：
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. This article provides an overview of the development, application, and future directions of the ReaxFF method.
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