摘 要石墨烯-水之间高效的热输运性能在微尺度散热器、太阳能热蒸发器、微纳米通道、生物医学等领域都具有非常重要的应用。而由于石墨烯-水界面之间的界面很低的热导局限了其在上述诸多领域的发展。为此，在本文中，我们主要研究了功能化石墨烯前后石墨烯-水界面的界面热输运性能与内在的热输运机制。研究结果表明通过在石墨烯表面共价官能化烷烃分子链成功实现了界面热导的提升。通过分子动力学模拟分别计算了纯石墨烯-水界面及共价官能化石墨烯-水界面的界面热导，发现界面热导从 0.7 MW/(m·K)提升到0.765 MW/(m·K)。通过观察温度分布及声子振动态密度，相互作用能及原子径向分布函数的分析发现石墨烯接枝烷烃链后，有效降低了界面处的温差，增加了界面的热能传输的载体（烷烃链），且发现烷烃链的热导率明显高与水分子；界面处接枝点出的 C 原子的振动模式与石墨烯中的 C 原子匹配程度较好，进一步证明了石墨烯-水界面的共价官能化烷烃链有利于界面间的热输运提升。关键词： 石墨烯-水界面，烷烃链，共价官能化，界面热导，分子动力学- I -(论文)Study on thermal transport properties and transport mechanism of graphene-water interfaceAbstractThe efficient thermal transport between graphene and water has very important applications in micro/scale radiators, solar thermal evaporators, micro/nano channels, biomedicine and other fields. The low thermal conductance of the graphene-water interface hinders its development in the above-mentioned fields. In this paper, we mainly study the interfacial thermal transport properties and internal thermal transport mechanism of the graphene-water interface and r functionalized graphene-water interface. The results show that the interfacial thermal conductance has been successfully improved by covalently functionalizing alkane molecular chains on the graphene surface. Through molecular dynamics simulation, the interfacial thermal conductance of graphene-water interface and covalently functionalized graphene-water interface were calculated, and it was found that the interfacial...
