| Full text | |
| Author(s): |
Fonseca, Alexandre F.
[1, 2]
;
Liang, Tao
[2, 3]
;
Zhang, Difan
[2]
;
Choudhary, Kamal
[2]
;
Sinnott, Susan B.
[2, 3]
Total Authors: 5
|
| Affiliation: | [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
Total Affiliations: 3
|
| Document type: | Journal article |
| Source: | COMPUTATIONAL MATERIALS SCIENCE; v. 114, p. 236-243, MAR 2016. |
| Web of Science Citations: | 8 |
| Abstract | |
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) | |
| FAPESP's process: | 13/10036-2 - Atomistic computational simulation of nanomaterials |
| Grantee: | Alexandre Fontes da Fonseca |
| Support Opportunities: | Scholarships abroad - Research |