2017/11/30 by Ruimin Ma, Ma, Ruimin, Xiao Wan +7
Materials Science · #Applied Physics (physics.app-ph) #FOS: Physical sciences #Graphene research and applications #Mesoscale and Nanoscale Physics (cond-mat.mes-hall) #Polymer Nanocomposite Synthesis and Irradiation #Thermal properties of materials
paper · pdf · doi:10.48550/arxiv.1711.11201
openalex publication_date 2017/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Polymer composites with thermally conductive nanoscale filler particles, such as graphene and hexagonal boron nitride (h-BN), are promising for certain heat transfer applications. While graphene-polymer composites have been extensively investigated, studies on h-BN-polymer composites has been relatively rare. In this paper, we use molecular dynamics (MD) simulations to study the interfacial thermal conductance (ITC) involved in the h-BN-polymer composites. We first compare the ITC across h-BN/hexane (C6H14) interfaces to that of graphene/hexane interfaces, where we found that the electrostatic interaction due to the partial charge on h-BN atoms can play an important role in such interfacial thermal transport. Based this finding, we further explore the thermal transport across different h-BN interfaces, including h-BN/hexanamine (C6H13NH2), h-BN/hexanol (C6H13OH), h-BN/hexanoic acid (C5H11COOH), where the increasingly polar molecules lead to systematic changes in the electrostatic interactions between h-BN and polymers. Heat flux decomposition and atom number density calculations are performed to understand the role of electrostatic interaction in thermal transport across h-BN-polymer interfaces. It was observed that stronger electrostatic interactions across the interfaces can help attract the polymer molecules closer to h-BN, and the reduced interface distance leads to larger heat flux contributed from both van der Waals and electrostatic forces. These results may provide useful information to guide the design of thermally conductive h-BN-polymer nanocomposites.