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eReaxFF : a pseudoclassical treatment of explicit electrons within reactive force field simulations

Md Mahbubul Islam, Grigory Kolesov, Toon Verstraelen UGent, Efthimios Kaxiras and Adri CT van Duin (2016) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 12(8). p.3463-3472
abstract
We present a computational tool, eReaxFF, for simulating explicit electrons within the framework of the standard ReaxFF reactive force field method. We treat electrons explicitly in a pseudoclassical manner that enables simulation several orders of magnitude faster than quantum chemistry (QC) methods, while retaining the ReaxFF transferability. We delineate here the fundamental concepts of the eReaxFF method and the integration of the Atom condensed Kohn-Sham DFT approximated to second order (ACKS2) charge calculation scheme into the eReaxFF. We trained our force field to capture electron affinities (EA) of various species. As a proof-of-principle, we performed a set of molecular dynamics (MD) simulations with an explicit electron model for representative hydrocarbon radicals. We establish a good qualitative agreement of EAs of various species with experimental data, and MD simulations with eReaxFF agree well with the corresponding Ehrenfest dynamics simulations. The standard ReaxFF parameters available in the literature are transferrable to the eReaxFF method. The computationally economic eReaxFF method will be a useful tool for studying large-scale chemical and physical systems with explicit electrons as an alternative to computationally demanding QC methods.
Please use this url to cite or link to this publication:
author
organization
year
type
journalArticle (original)
publication status
published
subject
keyword
MOLECULAR-DYNAMICS SIMULATIONS, DENSITY-FUNCTIONAL THEORY, ELECTRONEGATIVITY EQUALIZATION, ATOMIC CHARGES, REAXFF, HYDROCARBONS, INTERFACE, CHEMISTRY, SYSTEMS, STATES
journal title
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
J. Chem. Theory Comput.
volume
12
issue
8
pages
3463 - 3472
Web of Science type
Article
Web of Science id
000381320200006
JCR category
PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
JCR impact factor
5.245 (2016)
JCR rank
4/35 (2016)
JCR quartile
1 (2016)
ISSN
1549-9618
DOI
10.1021/acs.jctc.6b00432
language
English
UGent publication?
yes
classification
A1
copyright statement
I have transferred the copyright for this publication to the publisher
id
8158010
handle
http://hdl.handle.net/1854/LU-8158010
date created
2016-11-17 16:03:22
date last changed
2017-05-02 07:39:24
@article{8158010,
  abstract     = {We present a computational tool, eReaxFF, for simulating explicit electrons within the framework of the standard ReaxFF reactive force field method. We treat electrons explicitly in a pseudoclassical manner that enables simulation several orders of magnitude faster than quantum chemistry (QC) methods, while retaining the ReaxFF transferability. We delineate here the fundamental concepts of the eReaxFF method and the integration of the Atom condensed Kohn-Sham DFT approximated to second order (ACKS2) charge calculation scheme into the eReaxFF. We trained our force field to capture electron affinities (EA) of various species. As a proof-of-principle, we performed a set of molecular dynamics (MD) simulations with an explicit electron model for representative hydrocarbon radicals. We establish a good qualitative agreement of EAs of various species with experimental data, and MD simulations with eReaxFF agree well with the corresponding Ehrenfest dynamics simulations. The standard ReaxFF parameters available in the literature are transferrable to the eReaxFF method. The computationally economic eReaxFF method will be a useful tool for studying large-scale chemical and physical systems with explicit electrons as an alternative to computationally demanding QC methods.},
  author       = {Islam, Md Mahbubul and Kolesov, Grigory and Verstraelen, Toon and Kaxiras, Efthimios and van Duin, Adri CT},
  issn         = {1549-9618},
  journal      = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},
  keyword      = {MOLECULAR-DYNAMICS SIMULATIONS,DENSITY-FUNCTIONAL THEORY,ELECTRONEGATIVITY EQUALIZATION,ATOMIC CHARGES,REAXFF,HYDROCARBONS,INTERFACE,CHEMISTRY,SYSTEMS,STATES},
  language     = {eng},
  number       = {8},
  pages        = {3463--3472},
  title        = {eReaxFF : a pseudoclassical treatment of explicit electrons within reactive force field simulations},
  url          = {http://dx.doi.org/10.1021/acs.jctc.6b00432},
  volume       = {12},
  year         = {2016},
}

Chicago
Islam, Md Mahbubul, Grigory Kolesov, Toon Verstraelen, Efthimios Kaxiras, and Adri CT van Duin. 2016. “eReaxFF : a Pseudoclassical Treatment of Explicit Electrons Within Reactive Force Field Simulations.” Journal of Chemical Theory and Computation 12 (8): 3463–3472.
APA
Islam, Md Mahbubul, Kolesov, G., Verstraelen, T., Kaxiras, E., & van Duin, A. C. (2016). eReaxFF : a pseudoclassical treatment of explicit electrons within reactive force field simulations. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12(8), 3463–3472.
Vancouver
1.
Islam MM, Kolesov G, Verstraelen T, Kaxiras E, van Duin AC. eReaxFF : a pseudoclassical treatment of explicit electrons within reactive force field simulations. JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 2016;12(8):3463–72.
MLA
Islam, Md Mahbubul, Grigory Kolesov, Toon Verstraelen, et al. “eReaxFF : a Pseudoclassical Treatment of Explicit Electrons Within Reactive Force Field Simulations.” JOURNAL OF CHEMICAL THEORY AND COMPUTATION 12.8 (2016): 3463–3472. Print.