Effect of Functionalization on Adsorption and Thermal Property of Graphene Nanosheet/Paraffin Composite

Abstract

Functionalization of graphene nanosheet (GNS) is found to be useful for improving the thermal property of materials. However, the mechanism responsible for the enhancement is still open. In this paper, molecular dynamic simulation is adopted to investigate the effect mechanism of four functionalized groups, including -COOH, -NH2, -OH and -CH3, on the adsorption and thermal properties of GNS/paraffin (PA) composites. It analyzes the structure and the loading rate, explores phase change property and examines thermal conductivity of these composites. The adsorption free energy, self-diffusion coefficient, the interaction energy and interfacial thermal resistance are discussed to analyze the effect mechanism. Among four functionalized groups, GNS-OH/PA is highly suitable for advanced energy storage application with the latent heat increasing by 11.2% and the thermal conductivity increasing by 107.4% compared to GNS/PA. The study demonstrates the potential of these composites for energy storage applications, highlighting the improved performance through functionalization.

Keywords: adsorption, phase change, Thermal conductivity, functionalization, graphene nanosheet