Effect mechanism of boron nitride nanosheet surface functionalization on thermal network construction in polyethylene-based composites

Abstract face functionalization of boron nitride nanosheets (BNNS) is among the most significant approaches towards mitigating interfacial thermal resistance and dispersion issues in thermal composites based on polymers. In this work, BNNS surface functionalization mechanisms on the structuring of thermal networks in polyethylene-based composites are explored in an organized fashion by synergized experimental characterization and computational modeling methods. Molecular dynamics calculations and finite element modeling show that strategic modification of the surface increases phonon coupling at functionalized interfaces, generating effective thermal transport pathways and optimizing the development of percolation networks. Quantitative structure-property relationships between functionalization parameters and the enhancement of thermal conductivity are established in the research, achieving substantial improvements in composite thermal performance. Advanced interfacial resistance models are derived and experimentally verified for predictive functionality in material design optimization. These discoveries provide crucial understanding of multi-scale mechanisms of thermal transport and provide experimental guidance for the design of high-performance electronic thermal interface materials.