Role of Molecular Polarity in Thermal Transport of Boron Nitride–Organic Molecule Composites

Understanding the role of fillers in the thermal transport of composite materials is of great importance to engineering better materials. The filler induces material interfaces within the composite, which influence the thermal transport between the matrix and themselves. The filler can also alter the molecular arrangement of the matrix in its vicinity, which may also impact the thermal transport ability. In this paper, molecular dynamics simulations are performed to study the thermal transport across the matrix–filler interfaces in hexagonal boron nitride (h-BN)–organic molecule composites. Four different organic molecules are studied as the matrixes. They include hexane (C6H14), hexanamine (C6H13NH2), hexanol (C6H13OH), and hexanoic acid (C5H11COOH), which feature the same molecular backbone but increasingly different polar functional groups. The nominal local thermal conductivities of the hexane matrix with varying distances to the interface are calculated to demonstrate the influence of the filler on t...