石墨烯季戊四醇相变复合材料导热性能的分子动力学研究

低导热是限制储能材料实际应用的一大缺点,具有极高导热系数的石墨烯可作为导热填料有效改善储能材料的导热性能。本文通过反向非平衡分子动力学的方法,借助Materials Studio软件,模拟研究了石墨烯(GE)质量分数为0.5%、1%、1.5%、2%、2.5%、3%的石墨烯/季戊四醇(GE/PE)固-固相变复合材料的导热性能和内部相互作用。结果表明:石墨烯的添加可有效提升季戊四醇的导热性能,随着GE质量分数的增加,GE/PE复合相变材料的导热率、界面热导以及相互作用能均逐渐增大,且趋势幅度相一致,材料整体导热系数的增加归因于石墨烯结构的变化。本文可为石墨烯改善季戊四醇导热性的实验研究提供指导。

Molecular dynamics study on thermal conductivity of graphene/pentaerythritol phase change composite materials

Low thermal conductivity is a major disadvantage that limits the practical application of energy storage materials.Graphene with highly thermal conductivity can be used as a thermal conductive filler to effectively improve the thermal conductivity of energy storage materials.In this paper,the thermal conductivity and internal interaction of graphene/pentaerythritol(GE/PE)solid-solid phase change composites were simulated by reverse non-equilibrium molecular dynamics method and Materials Studio software with graphene(GE)mass fraction of 0.5%,1%,1.5%,2%,2.5%and 3%.The results show that the addition of graphene could effectively improve the thermal conductivity of pentaerythritol.With the increase of GE mass fraction,the thermal conductivity,interfacial thermal conductivity and interaction energy of GE/PE composite phase change material were gradually increased,and the trend amplitude was consistent.The overall increase in thermal conductivity was attributed to the change of graphene structure.It could provide guidance for experimental research on graphene to improve thermal conductivity of pentaerythritol.