Probing the accuracy of reactive and non-reactive force fields to describe physical and chemical properties of graphene-oxide

Fonseca, Alexandre F.; Liang, Tao; Zhang, Difan; Choudhary, Kamal; Sinnott, Susan B.

doi:10.1016/j.commatsci.2015.12.030

Title: Probing the accuracy of reactive and non-reactive force fields to describe physical and chemical properties of graphene-oxide

Journal Article · Sat Jan 09 00:00:00 EST 2016 · Computational Materials Science

DOI:https://doi.org/10.1016/j.commatsci.2015.12.030· OSTI ID:1371130

^[1]; Liang, Tao ^[2]; Zhang, Difan ^[3]; Choudhary, Kamal ^[3]; Sinnott, Susan B. ^[4]

State Univ. of Campinas, Campinas, SP (Brazil); Univ. of Florida, Gainesville, FL (United States)
Univ. of Florida, Gainesville, FL (United States); Pennsylvania State Univ., University Park, PA (United States)
Univ. of Florida, Gainesville, FL (United States)
Univ. of Florida, Gainesville, FL (United States); State Univ. of Campinas, Campinas, SP (Brazil); Pennsylvania State Univ., University Park, PA (United States)

Graphene-oxide (GO) has been shown to be a promising material for numerous technological applications. Extensive computational work has been devoted to elucidate the structure, stability and properties of different GO species. As some applications require large GO sizes, classical molecular dynamics simulations are necessary to fully investigate GO properties and behavior. There are few classical force fields parameterized to examine oxidized hydrocarbon compounds, and not all of them are able to simulate GO structures. Here, we present the first comparative study of some GO properties between three classical force fields: Reactive Empirical Bond Order for carbon, hydrogen and oxygen (REBO-CHO), third generation of the Charge Optimized Many Body (COMB3) and Chemistry at HARvard Macromolecular Mechanics (CHARMM) force field. The chemical and physical properties tested include key binding energies, carbon–oxygen bond distances and elastic modulus. Lastly, when compared to density functional theory calculations or experimental data, the COMB3 reactive force field is shown to provide the best overall results, while REBO-CHO and CHARMM provide good results for certain properties of most GO-systems.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Understanding and Control of Acid Gas-induced Evolution of Materials for Energy (UNCAGE-ME)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); São Paulo Research Foundation (FAPESP)

Grant/Contract Number:: SC0012577; 2013/10036-2

OSTI ID:: 1371130

Alternate ID(s):: OSTI ID: 1341107

Journal Information:: Computational Materials Science, Vol. 114; Related Information: UNCAGE-ME partners with Georgia Institute of Technology (lead); Lehigh University; Oak Ridge National Laboratory; University of Alabama; University of Florida; University of Wisconsin; Washington University in St. Louis; ISSN 0927-0256

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 22 works

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Title: Probing the accuracy of reactive and non-reactive force fields to describe physical and chemical properties of graphene-oxide

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