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

AF Fonseca and T Liang and DF Zhang and K Choudhary and SB Sinnott, COMPUTATIONAL MATERIALS SCIENCE, 114, 236-243 (2016).

DOI: 10.1016/j.commatsci.2015.12.030

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.

Return to Publications page