Thermal Properties of Carbon Nanotubes Reinforced Epoxy Matrix Composites by Molecular Dynamic Simulations

The application of carbon nanotube (CNT) reinforced epoxy matrix composites (CRECs) in various industrial fields continues to grow due to the improved material properties of nanofillers. Notably, the thermal properties of these nanocomposites is determined by heat transfer mechanisms operating at multiple scales, resulting in complex relationships between the effective response and microscopic characteristics of the material. In this study, molecular dynamics (MD) simulations were employed to investigate the thermal properties of CRECs with various CNT loadings, orientations, and geometrical parameters. To better understand how the nanoscale properties of the composites produce effective thermal properties of the composite, the thermal properties of their individual constituents (CNTs and epoxy) were firstly examined individually. This involves a detailed investigation of each component by MD simulations based on its different geometrical, physical, and chemical characteristics. Then, the effective thermal properties of the CREcs were analytically calculated and simulated. The results were validated against effective medium theory predictions, reveal that, in the examined configurations, the effective thermal properties of the CRECs increase with the CNT length and volume fraction. Additionally, it is affected by the degree of cure of the epoxy resin and the temperature of the system. From a broader perspective, the presented approach has the potential to be applied to examine various constituent materials or properties in nanocomposites.

Keywords: Thermal Property, Thermal Conductivity, Nanocomposite, Molecular Dynamics (MD), Carbon Nanotube (CNT), Epoxy