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Title: 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:
 [1];  [1];  [1];  [2];  [1];  [1];  [1];  [1];  [1];  [3];  [4];  [1];
  1. Pennsylvania State Univ., University Park, PA (United States). Dept of Physics
  2. Purdue Univ., West Lafayette, IN (United States)
  3. Michigan State Univ., East Lansing, MI (United States)
  4. 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}
}

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Hydrogen bond analysis of confined water in mesoporous silica using the reactive force field
journal, July 2019


Structure and dynamics of water confined in nanoporous carbon
journal, November 2018


Searching for correlations between vibrational spectral features and structural parameters of silicate glass network
journal, February 2020

  • Liu, Hongshen; Hahn, Seung Ho; Ren, Mengguo
  • Journal of the American Ceramic Society, Vol. 103, Issue 6
  • DOI: 10.1111/jace.17036

Atomic structure observations and reaction dynamics simulations on triple phase boundaries in solid-oxide fuel cells
journal, April 2019

  • Liu, Shu-Sheng; Saha, Leton C.; Iskandarov, Albert
  • Communications Chemistry, Vol. 2, Issue 1
  • DOI: 10.1038/s42004-019-0148-x

Manipulating the triboelectric surface charge density of polymers by low-energy helium ion irradiation/implantation
journal, January 2020

  • Li, Shuyao; Fan, Yong; Chen, Huaqiang
  • Energy & Environmental Science, Vol. 13, Issue 3
  • DOI: 10.1039/c9ee03307f

Tailoring the failure morphology of 2D bicrystalline graphene oxide
journal, July 2018

  • Verma, Akarsh; Parashar, Avinash; Packirisamy, M.
  • Journal of Applied Physics, Vol. 124, Issue 1
  • DOI: 10.1063/1.5033542

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
  • DOI: 10.1063/1.5097243

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
  • DOI: 10.1063/1.5117904

Reactive molecular dynamics simulations of an excess proton in polyethylene glycol-water solutions
journal, December 2018


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
  • DOI: 10.3762/bjnano.9.126

Molecular dynamics based simulations to study the fracture strength of monolayer graphene oxide
journal, February 2018


Hydrogen bond analysis of confined water in mesoporous silica using the reactive force field
text, January 2019


: A force field database for cementitious materials including validations, applications and opportunities
journal, December 2017


Metal Ion Modeling Using Classical Mechanics
journal, January 2017


Boosting Rechargeable Batteries R&D by Multiscale Modeling: Myth or Reality?
journal, March 2019


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
  • DOI: 10.1021/acsami.9b13261

Molecular Simulation of Chemical Reaction Equilibrium by Computationally Efficient Free Energy Minimization
journal, August 2018


Morphology-Controlled Tensile Mechanical Characteristics in Graphene Allotropes
journal, July 2017


In situ atomistic insight into the growth mechanisms of single layer 2D transition metal carbides
journal, June 2018


Phase transitions of ordered ice in graphene nanocapillaries and carbon nanotubes
journal, March 2018


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
  • DOI: 10.1038/srep41898

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
  • DOI: 10.1098/rsos.181189

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
  • DOI: 10.1186/s11671-020-03296-y

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
  • DOI: 10.3390/ijms20051123

An Overview of Molecular Modeling for Drug Discovery with Specific Illustrative Examples of Applications
journal, April 2019


Multiscale Simulation on Product Distribution from Pyrolysis of Styrene-Butadiene Rubber
journal, November 2019


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
  • DOI: 10.3762/bjnano.9.126