**Influence of Surface Defects on the Thermal Conductivity of Hexagonal
Boron Nitride/Poly(dimethylsiloxane) Nanocomposites: A Molecular
Dynamics Simulation**

WF Zhang and HX Li and HY Jiang and HY Wu and YL Lu and XY Zhao and L Liu and YY Gao and LQ Zhang, LANGMUIR, 37, 12038-12048 (2021).

DOI: 10.1021/acs.langmuir.1c01697

In this simulation, the reverse nonequilibrium molecular dynamics simulation is employed to explore how the surface defects in hexagonal boron nitride (h-BN) influence the thermal conductivity of poly(dimethylsiloxane) (PDMS)-based composites. First, the interfacial thermal conductivity and the intrinsic thermal conductivity of h-BN are obtained by tuning the defect density, the inhomogeneity of the defect distribution, and the number of h-BN layers. The defects enhance the interfacial thermal conductivity, especially for h-BNs with high inhomogeneity of the defect distribution and multilayer. However, the intrinsic thermal conductivity of h-BN is declined significantly by the defects. They can be explained well by the vibrational density of states of PDMS and h-BNs and their overlap. Then, by combining the effective medium approximation model with the simulation, the overall thermal conductivity of composites is obtained. It exhibits a gradual decrease with increasing defect density or reducing the inhomogeneity of the defect distribution. Meanwhile, the enhancement extent of the overall thermal conductivity by improving the concentration and size of h-BNs depends on the defect density and the defect distribution. Finally, the comparison between the simulation and experiment is discussed. In summary, our work provides some valuable insights into how the defect density, the defect distribution, and the number of layers influence the thermal conductivity of the PDMS-based composite.

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