Graphene Oxide: Comparisons between Experimental and Computational Simulation of HR-TEM Images

Abstract Graphene oxide (GO) has been extensively employed in a wide range of applications, from flexible electronics to energy storage. However, an attempt to relate experimental and computational simulations of HR-TEM images has not been explored from an atomistic approach. This work conducted comparisons between experimental and computational simulations of HR-TEM images in GO, using molecular dynamics simulations and a many-body potential. We designed a heating-quenching procedure in a thermodynamic region to study a sample of 7,479 atomic arrangements produced at different densities, quench rates, and using graphene unit cells as precursor structures. The HR-TEM experiments were carried out at 5-nm scale. All simulated samples were numerically characterized through the calculation of the free volumes, surface areas, radial distribution functions, and structure factors. We found particularly useful how the reactive potential energy could disorder the GO structure. It was possible to identify the atomistic pattern formations of hydroxyl and epoxy bridges in GO. The experimental and simulated electron diffraction patterns exhibited polycrystalline structures with interactions of first and second neighbours, and a 64.68% coincidence between standard deviations/mean relations obtained from histogram analysis. These results suggest that our calculus, based on reactive potential, is compatible with available experimental data and potential applications of high-performance GO materials in electronics. In such case, our calculus is a reliable choice to produce GO structures with low computational cost.