The ReaxFF reactive force-field: Development, applications, and future directions
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. As a result, this article provides an overview of the development, application, and future directions of the ReaxFF method.
- Authors:
-
- 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)
- Publication Date:
- Research Org.:
- 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 Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1261375
- Grant/Contract Number:
- AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- npj Computational Materials
- Additional Journal Information:
- Journal Volume: 2; Journal ID: ISSN 2057-3960
- Publisher:
- Nature Publishing Group
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 97 MATHEMATICS AND COMPUTING
Citation Formats
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, and Adri C. T. van Duin. The ReaxFF reactive force-field: Development, applications, and future directions. United States: N. p., 2016.
Web. doi:10.1038/npjcompumats.2015.11.
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, & Adri C. T. van Duin. The ReaxFF reactive force-field: Development, applications, and future directions. United States. https://doi.org/10.1038/npjcompumats.2015.11
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, and Adri C. T. van Duin. Fri .
"The ReaxFF reactive force-field: Development, applications, and future directions". United States. https://doi.org/10.1038/npjcompumats.2015.11. https://www.osti.gov/servlets/purl/1261375.
@article{osti_1261375,
title = {The ReaxFF reactive force-field: Development, applications, and future directions},
author = {Senftle, Thomas and Hong, Sungwook and Islam, Md Mahbubul and Kylasa, Sudhir and Zheng, Yuanzia 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 Adri C. T. van Duin},
abstractNote = {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.},
doi = {10.1038/npjcompumats.2015.11},
journal = {npj Computational Materials},
number = ,
volume = 2,
place = {United States},
year = {Fri Mar 04 00:00:00 EST 2016},
month = {Fri Mar 04 00:00:00 EST 2016}
}
Web of Science
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ReaxFF-based molecular dynamics simulation of DNA molecules destruction in cancer cells by plasma ROS
journal, August 2019
- Yang, Shuhui; Zhao, Tong; Zou, Liang
- Physics of Plasmas, Vol. 26, Issue 8
Dissipative particle dynamics with reactions: Application to RDX decomposition
journal, September 2019
- Lísal, Martin; Larentzos, James P.; Sellers, Michael S.
- The Journal of Chemical Physics, Vol. 151, Issue 11
Reactive molecular dynamics simulations of an excess proton in polyethylene glycol-water solutions
journal, December 2018
- McDonnell, Marshall T.; Keffer, David J.
- Molecular Simulation, Vol. 45, Issue 4-5
Atomic-level characterization and cilostazol affinity of poly(lactic acid) nanoparticles conjugated with differentially charged hydrophilic molecules
journal, January 2018
- Matus, María Francisca; Ludueña, Martín; Vilos, Cristian
- Beilstein Journal of Nanotechnology, Vol. 9
Molecular dynamics based simulations to study the fracture strength of monolayer graphene oxide
journal, February 2018
- Verma, Akarsh; Parashar, Avinash
- Nanotechnology, Vol. 29, Issue 11
Hydrogen bond analysis of confined water in mesoporous silica using the reactive force field
text, January 2019
- Mizuguchi, Tomoko; Hagita, Katsumi; Fujiwara, Susumu
- Taylor & Francis
: A force field database for cementitious materials including validations, applications and opportunities
journal, December 2017
- Mishra, Ratan K.; Mohamed, Aslam Kunhi; Geissbühler, David
- Cement and Concrete Research, Vol. 102
Metal Ion Modeling Using Classical Mechanics
journal, January 2017
- Li, Pengfei; Merz, Kenneth M.
- Chemical Reviews, Vol. 117, Issue 3
Boosting Rechargeable Batteries R&D by Multiscale Modeling: Myth or Reality?
journal, March 2019
- Franco, Alejandro A.; Rucci, Alexis; Brandell, Daniel
- Chemical Reviews, Vol. 119, Issue 7
Effect of Ambient Chemistry on Friction at the Basal Plane of Graphite
journal, October 2019
- Khajeh, Arash; Chen, Zhe; Kim, Seong H.
- ACS Applied Materials & Interfaces, Vol. 11, Issue 43
Molecular Simulation of Chemical Reaction Equilibrium by Computationally Efficient Free Energy Minimization
journal, August 2018
- Smith, William R.; Qi, Weikai
- ACS Central Science, Vol. 4, Issue 9
Morphology-Controlled Tensile Mechanical Characteristics in Graphene Allotropes
journal, July 2017
- Sui, Chao; Zhao, Yushun; Zhang, Zhisen
- ACS Omega, Vol. 2, Issue 7
In situ atomistic insight into the growth mechanisms of single layer 2D transition metal carbides
journal, June 2018
- Sang, Xiahan; Xie, Yu; Yilmaz, Dundar E.
- Nature Communications, Vol. 9, Issue 1
Phase transitions of ordered ice in graphene nanocapillaries and carbon nanotubes
journal, March 2018
- Raju, Muralikrishna; van Duin, Adri; Ihme, Matthias
- Scientific Reports, Vol. 8, Issue 1
Thermal conductance of Teflon and Polyethylene: Insight from an atomistic, single-molecule level
journal, February 2017
- Buerkle, Marius; Asai, Yoshihiro
- Scientific Reports, Vol. 7, Issue 1
Adsorption of ethanol molecules on the Al (1 1 1) surface: a molecular dynamic study
journal, January 2019
- Liu, Pingan; Liu, Junpeng; Wang, Mengjun
- Royal Society Open Science, Vol. 6, Issue 1
Bouncing of Hydroxylated Silica Nanoparticles: an Atomistic Study Based on REAX Potentials
journal, March 2020
- Nietiadi, Maureen L.; Rosandi, Yudi; Urbassek, Herbert M.
- Nanoscale Research Letters, Vol. 15, Issue 1
Mechanisms of Iodide–Triiodide Exchange Reactions in Ionic Liquids: A Reactive Molecular-Dynamics Exploration
journal, March 2019
- Byrne, Aaron; Bringa, Eduardo; Del Pópolo, Mario
- International Journal of Molecular Sciences, Vol. 20, Issue 5
An Overview of Molecular Modeling for Drug Discovery with Specific Illustrative Examples of Applications
journal, April 2019
- Aminpour, Maral; Montemagno, Carlo; Tuszynski, Jack A.
- Molecules, Vol. 24, Issue 9
Multiscale Simulation on Product Distribution from Pyrolysis of Styrene-Butadiene Rubber
journal, November 2019
- Deng, Shengwei; Zhuo, Han; Wang, Yinbin
- Polymers, Vol. 11, Issue 12
Atomic-level characterization and cilostazol affinity of poly(lactic acid) nanoparticles conjugated with differentially charged hydrophilic molecules
journal, January 2018
- Matus, María Francisca; Ludueña, Martín; Vilos, Cristian
- Beilstein Journal of Nanotechnology, Vol. 9
Measuring surface charge: why experimental characterization and molecular modeling should be coupled
text, January 2018
- Hartkamp, Remco; Biance, Anne-Laure; Fu, Li
- arXiv