石墨烯-水界面热输运性能调控与输运机制研究

(论文)Study on thermal transport properties and transportmechanism of graphene-water interfaceAbstractThe efficient thermal transport between graphene and water has veryimportant applications in micro/scale radiators,solar thermal evaporators,micro/nano channels,biomedicine and other fields.The low thermal conductanceof the graphene-water interface hinders its development in the above-mentionedfields.In this paper,we mainly study the interfacial thermal transport propertiesand internal thermal transport mechanism of the graphene-water interface and rfunctionalized graphene-water interface.The results show that the interfacialthermal conductance has been successfully improved by covalentlyfunctionalizing alkane molecular chains on the graphene surface.Throughmolecular dynamics simulation,the interfacial thermal conductance ofgraphene-water interface and covalently functionalized graphene-water interfacewere calculated,and it was found that the interfacial thermal conductanceincreased from 0.7 MW/(m.K)to 0.765 MW/(m'K).By observing thetemperature profile and the phonon vibration density of state,the interactionenergy and the radial distribution function,it was found that after the graphene isgrafted with the alkane chains,the temperature difference at the interface iseffectively reduced,and the carrier (alkane chain)of the heat transfer at theinterface is increased.And also found that the thermal conductivity of the alkanechain is significantly higher than that of the water molecule;the vibration mode ofthe C atom at the grafting point at the interface matches the C atom in thegraphene well,which further proves that the covalently functionalized alkanechain at the graphene-water interface is conducive to improving the thermaltransport between the interfaces.Key Words:Graphene-water interface,Alkane chain,CovalentlyFunctionalized,Molecular dynamic-Ⅱ-