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石墨烯卷曲的分子动力学模拟.docx

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石墨烯卷曲的分子动力学模拟 Title:MolecularDynamicsSimulationofCurvedGraphene:InsightsintoStructuralandMechanicalProperties Abstract: Graphene,atwo-dimensionalmaterialcomposedofcarbonatomsarrangedinahexagonallattice,hasattractedsignificantattentioninrecentyearsduetoitsexceptionalelectronic,thermal,andmechanicalproperties.Whilegraphenesheetsaretypicallyconsideredplanar,theycanalsoexhibitnon-planarconformations,suchascurvature,whichcanhaveaprofoundimpactontheirproperties.Inthisstudy,weemploymoleculardynamicssimulationstoinvestigatethebehaviorofcurvedgrapheneandexploreitsstructuralandmechanicalproperties. 1.Introduction Grapheneisrenownedforitsuniqueproperties,includingsuperiorstrength,highthermalconductivity,andremarkableelectronmobility.However,toharnessthesepropertiesfully,itiscrucialtounderstandtheeffectsofcurvatureongraphene'sstructuralintegrityandmechanicalresponse.Curvedgraphenestructurescanbeutilizedinvariousapplications,suchasgasseparation,energystorage,andnanoelectronics.Inthispaper,wepresentadetailedinvestigationofthecurvature-inducedeffectsonthestructureandmechanicalpropertiesofgrapheneusingmoleculardynamicssimulations. 2.Methods 2.1MolecularDynamicsSimulationSetup Wemodeledasingle-layergraphenesheetusingawell-establishedforcefieldandimplementedtheLAMMPSsoftwarepackageformoleculardynamicssimulations.Tointroducecurvature,weapplieddistortionforcesalongtheedgesofthegraphenesheettoachievethedesiredcurvatureradius.Thesystemwasthenequilibratedataspecifictemperatureandpressureusingaseriesofenergyminimizationandequilibrationsteps,followingwhich,productiondynamicswereperformedtocapturethestructuralandmechanicalpropertiesinthecurvedgraphene. 2.2StructuralAnalysis Toinvestigatethestructuralchangesinducedbycurvature,weanalyzedparameterssuchasbondlength,bondangle,andout-of-planedisplacementinthecurvedgraphenestructure.Wecomparedthesevalueswiththoseofflatgraphenesheetstoidentifyanydeviationscausedbythecurvature. 2.3MechanicalProperties Tounderstandthemechanicalbehaviorofcurvedgraphene