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

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, et al. (2016) NPJ COMPUTATIONAL MATERIALS. 2.
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.
Please use this url to cite or link to this publication:
author
organization
year
type
journalArticle (original)
publication status
published
subject
journal title
NPJ COMPUTATIONAL MATERIALS
npj Comput. Mater.
volume
2
article number
15011
pages
14 pages
ISSN
2057-3960
DOI
10.1038/npjcompumats.2015.11
language
English
UGent publication?
yes
classification
A2
copyright statement
Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
id
8514189
handle
http://hdl.handle.net/1854/LU-8514189
date created
2017-03-13 13:29:05
date last changed
2017-05-30 10:39:00
@article{8514189,
  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.},
  articleno    = {15011},
  author       = {Senftle, Thomas P and Hong, Sungwook and Islam, Md Mahbubul and Kylasa, Sudhir B and Zheng, Yuanxia and Shin, Yun Kyung and Junkermeier, Chad and Engel-Herbert, Roman and Janik, Michael J and Aktulga, Hasan Metin and Verstraelen, Toon and Grama, Ananth and van Duin, Adri CT},
  issn         = {2057-3960},
  journal      = {NPJ COMPUTATIONAL MATERIALS},
  language     = {eng},
  pages        = {14},
  title        = {The ReaxFF reactive force-field : development, applications and future directions},
  url          = {http://dx.doi.org/10.1038/npjcompumats.2015.11},
  volume       = {2},
  year         = {2016},
}

Chicago
Senftle, Thomas P, Sungwook Hong, Md Mahbubul Islam, Sudhir B Kylasa, Yuanxia Zheng, Yun Kyung Shin, Chad Junkermeier, et al. 2016. “The ReaxFF Reactive Force-field : Development, Applications and Future Directions.” Npj Computational Materials 2.
APA
Senftle, T. P., Hong, S., Islam, M. M., Kylasa, S. B., Zheng, Y., Shin, Y. K., Junkermeier, C., et al. (2016). The ReaxFF reactive force-field : development, applications and future directions. NPJ COMPUTATIONAL MATERIALS, 2.
Vancouver
1.
Senftle TP, Hong S, Islam MM, Kylasa SB, Zheng Y, Shin YK, et al. The ReaxFF reactive force-field : development, applications and future directions. NPJ COMPUTATIONAL MATERIALS. 2016;2.
MLA
Senftle, Thomas P, Sungwook Hong, Md Mahbubul Islam, et al. “The ReaxFF Reactive Force-field : Development, Applications and Future Directions.” NPJ COMPUTATIONAL MATERIALS 2 (2016): n. pag. Print.