The thermal conductivity of CNT/PE composites was studied by equilibrium molecular dynamics simulation,the results showed that the thermal conductivity of CNT/PE composites can reach 7.2 W/(m · K)with the length of 0.738 nm single wall CNT filling,and the thermal conductivity of composites increased with the increase of filler content.The modification of CNT by functional group also greatly enhanced the thermal conductivity of composites,but the effect was not as good as CNT,because functional group modification destroys the integrity of the CNT defect caused by CNT itself hindered the dissemination of phonon process in heat conduction,thus greatly reducing the thermal performance of CNT,the simulation results that CNT can be an excenent additive to improve the thermal conductivity of PE.%采用平衡分子动力学模拟方法研究了碳纳米管(CNT)/聚乙烯(PE)复合材料的导热系数.结果表明,使用长度为0.738 nm的单壁CNT填充,CNT/PE复合材料的导热系数可达7.2 W/(m·K),增加CNT的填充量,复合材料的导热系数值随之增大;由于官能团改性造成的CNT缺陷阻碍了CNT自身热传导过程中声子的传播,官能团改性CNT填充虽然也能很大程度地提高了复合材料的导热系数,但其效果却不及CNT,模拟结果表明,CNT可成为提高PE导热性能的优良添加剂.
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