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

Senftle, Thomas P.; Hong, Sungwook; Islam, Md Mahbubul; Kylasa, Sudhir B.; Zheng, Yuanxia; Shin, Yun Kyung; Junkermeier, Chad E.; Engel‐Herbert, Roman; Janik, Michael J.; Aktulga, Hasan Metin; Verstraelen, Toon; Grama, Ananth; Duin, Adri C. T. van

doi:10.1038/npjcompumats.2015.11

articlenpj Computational MaterialsMar 4, 2016GOLD OA

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

TPThomas P. Senftle SHSungwook Hong MMMd Mahbubul Islam SBSudhir B. Kylasa YZYuanxia Zheng

Pennsylvania State University · Purdue University West Lafayette · +2 more institutions

Indexed incrossrefdoaj

Abstract

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…

Citation impact

2,251

total citations

FWCI: 61.56
Percentile: 100%
References: 170

Citations per year

Authors

13

Topics & keywords

Topics

Keywords

ReaxFF
Force field (fiction)
Molecular dynamics
Computer science
Formalism (music)
Statistical physics
Nanotechnology
Interatomic potential

No related works found for this paper.