Improving thermal conductivity of epoxy resin by filling boron nitride nanomaterials: A molecular dynamics investigation
MX Zhu and JC Li and JM Chen and HG Song and HY Zhang, COMPUTATIONAL MATERIALS SCIENCE, 164, 108-115 (2019).
Several kinds of inorganic nanofillers especially boron nitride (BN) are introduced to improve the thermal conducting properties of epoxy resin (EP). In this work, the influence of BN nanofillers on properties of EP composites is comprehensively investigated by using molecular dynamics (MD) technique. The thermal conductivity of BN/EP composites is calculated by reverse non-equilibrium molecular dynamics (RNEMD) method, then the effects of shapes (nanoparticle, nanotube and nanosheet), volume fractions and aspect ratios of BN nanofillers on the thermal properties are explored. To further elaborate the heat-conducting mechanism of EP composites, temperature gradient distribution and phononic density of states (PDOS) are analyzed. Moreover, the effect of BN volume fractions on the thermal conductivity of the composites is investigated by RNEMD simulation and Nielsen's theoretical model. The results indicate that the improving effectiveness of different BN nanofillers is ranked as nanosheet > nanotube > nanoparticle. This research provides new ideas for improving the thermal conductivity of composites.
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