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(Referência obtida automaticamente do Web of Science, por meio da informação sobre o financiamento pela FAPESP e o número do processo correspondente, incluída na publicação pelos autores.)

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

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Autor(es):
Fonseca, Alexandre F. [1, 2] ; Liang, Tao [2, 3] ; Zhang, Difan [2] ; Choudhary, Kamal [2] ; Sinnott, Susan B. [2, 3]
Número total de Autores: 5
Afiliação do(s) autor(es):
[1] Univ Estadual Campinas, Dept Appl Phys, BR-13083970 Campinas, SP - Brazil
[2] Univ Florida, Dept Mat Sci & Engn, Gainesville, FL 32611 - USA
[3] Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16801 - USA
Número total de Afiliações: 3
Tipo de documento: Artigo Científico
Fonte: COMPUTATIONAL MATERIALS SCIENCE; v. 114, p. 236-243, MAR 2016.
Citações Web of Science: 7
Resumo

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. 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. (C) 2015 Elsevier B.V. All rights reserved. (AU)

Processo FAPESP: 13/10036-2 - Simulação computacional atomística de nanomateriais
Beneficiário:Alexandre Fontes da Fonseca
Linha de fomento: Bolsas no Exterior - Pesquisa