石墨烯y形分子结热脉冲整流性质的分子动力学分析-molecular dynamics analysis of thermal pulse rectification properties of graphene y - shaped molecular junctions.docxVIP

AbstractAbstractHeattransportiscloselyrelatedtoourdailylife.Itisoneofthebasicwaystotransporttheenergyinnature.Ourbodyhasgoodcapabilitytocontroltheheattransport,keepingthetemperatureofourorgansintheoptimumrange.Couldwemanipulatetheheattransportliketheelectricity?Inrecentyears,thestudyofnanomaterials,especiallythecarbonnanomaterials,presentsapositiveanswer.Thebasiccontrolofheatisthermalrectification.In1936,C.Starrfoundthermalrectificationinajunctioncomposedofametalliccopperandacuprousoxide.In2002,Terraneoetal.putforwardtheconceptofthermalrectificationonnanoscale.Then,in2006,thefirstsolidstatethermaldiodewasfabricatedinnanotubejunction.Afterthat,theideaofthermalrectificationhasattractedworldwideattention.Inthermalrectificationresearchfield,thestructurebasedongraphene,whichhasbeenfoundhighthermalrectificationratio,hasbeengivenhighexpectations.Byusingnon-equilibriummoleculardynamicsimulation,thispaperinvestigatetheheat-pulsetransportpropertiesingrapheneYjunctions.Ourresultsdemonstratetheexistenceofheat-pulserectificationingrapheneYjunctions.Moreover,wefindthatthepreferredheatpulsetransportdirectiondependsonthestructureofthejunctions.Toclarifytheunderlyingphysicalmechanismoftheanisotropicheat-pulseflewthroughgrapheneYjunction,Thepaperfurtherinvestigatetheexcitedprimaryvibrationalmodesalongtheaxial,transverse,andz-axisdirectionsviathebehaviorofthevibrationalamplitudes.Inthefirstchapterofthispaper,webrieflyintroducethebackgroundofthemanipulatingofheattransport.InchapterII,weintroducethebasicconceptsofmoleculardynamicssimulationsandtheinformationofthesimulationsoftwarepackage(LAMMPS).InchapterIII,weintroducethebasicpropertiesandapplicationsofgraphene.Then,inchapterIVweinvestigatetheheat-pulserectificationintwodifferentgrapheneYjunctionsandtransportpropertiesinanasymmetricgrapheneYjunction.Finally,wegiveasummaryandanoutlookinchapterV.Keywords:Moleculardynamics,GrapheneYjunction,Heat-pulserectification.II目录摘要.................................................IAbstract...........