Статья

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

Thomas P. SenftleDepartment of Chemical Engineering, Pennsylvania State University, University Park, PA, USASungwook HongDepartment of Mechanical and Nuclear Engineering, Pennsylvania State University, University Park, PA, USAMd Mahbubul IslamDepartment of Mechanical and Nuclear Engineering, Pennsylvania State University, University Park, PA, USASudhir B. KylasaDepartment of Computer Science and Engineering, Purdue, West Lafayette, IN, USAYuanxia ZhengDepartment of Materials Science and Engineering, Pennsylvania State University, University Park, PA, USAYun Kyung ShinDepartment of Mechanical and Nuclear Engineering, Pennsylvania State University, University Park, PA, USAChad E. JunkermeierDepartment of Mechanical and Nuclear Engineering, Pennsylvania State University, University Park, PA, USARoman Engel‐HerbertDepartment of Materials Science and Engineering, Pennsylvania State University, University Park, PA, USAMichael J. JanikDepartment of Chemical Engineering, Pennsylvania State University, University Park, PA, USAHasan Metin AktulgaDepartment of Computer Science and Engineering, Michigan State University, East Lansing, MI, USAToon VerstraelenCenter for Molecular Modeling (CMM), Ghent University, Zwijnaarde, BelgiumAnanth GramaDepartment of Computer Science and Engineering, Purdue, West Lafayette, IN, USAAdri C. T. van DuinDepartment of Mechanical and Nuclear Engineering, Pennsylvania State University, University Park, PA, USA

2016en

ABI

Аннотация

Abstract 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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Идентификаторы

DOI: 10.1038/npjcompumats.2015.11

Цитирования и источники

Цитирований: 6Использованных источников: 0

Показатели — AkademScholar