The Properties of Star-Modified Boron Nitride Reinforced Composites and Molecular Dynamics Simulation

With the development of contemporary electronic devices toward miniaturization and integration, polymer composites with efficient heat dissipation are in increasing demand for thermal management. In this study, a star-shaped castor-oil-based modifier (CO-IPMSA) was synthesized and grafted onto boron nitride (BN) to obtain modified BN (ICBN). The resulting ICBN/natural rubber (NR) composites exhibit a tensile strength of 20.44 MPa, an elongation at break of 1451.99%, and a thermal conductivity of 0.933 W·m–1·K–1, corresponding to increases of 19.18%, 76.74%, and 55.76%, respectively, compared with the BN/NR composite (17.15 MPa, 821.53%, and 0.599 W·m–1·K–1). Molecular dynamics (MD) simulations were conducted to quantify interfacial interactions and microstructural characteristics (e.g., binding energy and fractional free volume), thereby providing mechanistic insight into the improved compatibility after modification.