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基于第一性原理的表面氟化聚乙烯界面势垒特性研究.docx

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基于第一性原理的表面氟化聚乙烯界面势垒特性研究 Title:InvestigationofInterfaceBarrierCharacteristicsinSurfaceFluorinatedPolyethyleneBasedonFirstPrinciples Abstract: Polyethylene(PE)haslongbeenawidelyusedmaterialduetoitsdesirablemechanicalproperties,suchaslowdensity,highchemicalresistance,andexcellentelectricalinsulation.Toenhanceitssurfaceproperties,surfacemodificationtechniques,includingsurfacefluorination,havebeenexplored.Inthisstudy,weinvestigatetheinterfacebarriercharacteristicsinsurfacefluorinatedpolyethyleneusingfirstprinciplescalculations.Theresearchfocusesonunderstandingtheimpactoffluorinationonthesurfacepropertiesandtheunderlyingmechanismsgoverningtheformationofinterfacebarriers. 1.Introduction Polyethyleneisaversatilepolymerwithvariousapplications,primarilyduetoitsdesirablepropertiessuchaslowcost,highmechanicalintegrity,andeaseofprocessability.However,itssurfaceproperties,suchaswettabilityandadhesion,havebeenalimitationforcertainapplications.Surfacemodificationtechniques,suchasfluorination,havebeenwidelyinvestigatedtoimprovethesesurfaceproperties.Inthissection,anoverviewofsurfacefluorinationtechniquesandtheirimpactonpolyethylenesurfacepropertiesisdiscussed. 2.Methodology Firstprinciplescalculations,basedondensityfunctionaltheory(DFT),areemployedtoinvestigatetheinterfacebarriercharacteristicsofsurfacefluorinatedpolyethylene.ThecomputationaldetailsoftheDFTcalculations,includingexchange-correlationfunctionals,basissets,andconvergencecriteria,arepresentedinthissection.ThetheoreticalbackgroundofDFTisalsobrieflyexplained. 3.SurfaceFluorinationofPolyethylene Thesurfacefluorinationprocessandtheresultingchemicalmodificationsatthepolymersurfacearediscussedinthissection.Themechanismofsurfacefluorination,theintroductionoffluorinefunctionalgroups,andthechangeinsurfaceenergyandwettabilityduetofluorinationareexplainedindetail. 4.InterfaceBarrierFormation Theformationofinterfacebarriersinsurfacefluorinatedpolyethyleneisinvestigatedinthissection.UsingDFTcalculations,theinteractionbetweenthefluori