Coarse-grained simulation of thermal conductivity of boron nitride/epoxy composites based on DPD and SPH method

Abstract

In this study, thermal conductivity (TC) of BN/polymer composites is investigated utilizing dissipative particle dynamics (DPD) and smoothed-particle hydrodynamics (SPH) methods by establishing the coarse-grained (CG) models of boron nitride nanotube (BNNT) and boron nitride nanosheet (BNNS). The Iterative Boltzmann inversion (IBI) approach is employed to calculate the parameters of the potential function of the hexagonal boron nitride (h-BN) coarse grain model for DPD method. Mesoscopic simulations on the TC of BNNT/EP, BNNS/EP, and BNNT/BNNS/EP composites are performed using SPH and DPD simulations to investigate the effects of nanofiller ratio, aspect ratio, size, and orientation on TC. The CG models established for the BNNT and BNNS structures are proven to be efficient in DPD and SPH simulations for predicting the TC of h-BN/polymer composites. Furthermore, it is demonstrated that the TC of BNNT/BNNS/EP composites is superior to that of BNNT/EP and BNNS/EP composites at the same filler ratio due to the synergistic effect of BNNT and BNNS.