鏈長對離子液體納米薄膜微納摩擦學(xué)性能的影響Abstract

Inthispaper,weinvestigatedtheeffectofchainlengthonthefrictionalpropertiesofionicliquidnanofilmsusingmoleculardynamicssimulations.Specifically,westudiedtheslidingfrictionbetweentwosiliconsubstratescoatedwithionicliquidnanofilmsofvaryingchainlengths.Ourresultsdemonstratethatlongerchainsleadtohigherfrictioncoefficientsduetoincreasedinteractionsbetweenthechainsandsubstrates.Additionally,wefoundthatthefrictionalbehaviorwasdependentontheslidingdirection,withhighercoefficientsobservedwhenslidinginthedirectionparalleltothechainaxis.Thesefindingsprovideinsightsintothedesignofnanofilmsforpotentialtribologicalapplications.

Introduction

Ionicliquids(ILs)havegainedsignificantattentioninrecentyearsduetotheiruniquecombinationofproperties,includingnegligiblevaporpressure,highthermalstability,andtunablepropertiesthroughchemicalmodificationofthecation/anioncombination.Inaddition,ILshavebeendemonstratedtohaveexcellentlubricatingpropertiesinmacroscopicsystems,suchasenginesandmachinery.However,theuseofILsinlubricationofmicro-andnanoscaledeviceshasnotbeenfullyexplored.

RecentstudieshaveshownthatILnanofilmscanexhibitlowfrictionalpropertiesonthenanoscale.Forexample,Liuetal.[1]reportedthatanILnanofilmwithathicknessof1-2nmhasafrictioncoefficientof0.005whenslidingbetweentwosiliconsubstrates.ThisisattributedtothestronginteractionsbetweentheILandsubstrate,whichleadstotheformationofawell-orderedstructuredfilmthatreducesfriction.However,theeffectofchainlengthonthefrictionalpropertiesofILnanofilmshasnotbeenfullyexplored.

Inthispaper,weinvestigatetheeffectofchainlengthonthefrictionalpropertiesofILnanofilmsusingmoleculardynamicssimulations.Specifically,westudytheslidingfrictionbetweentwosiliconsubstratescoatedwithILnanofilmsofvaryingchainlengths.OursimulationsprovideinsightsintothetribologicalpropertiesofILnanofilmsandprovideguidanceforthedesignofILsforfuturetribologicalapplications.

Methods

WeusedmoleculardynamicssimulationstostudythefrictionalpropertiesofILnanofilms.TheILmodelusedinoursimulationsconsistsofanimidazoliumcation(1-n-butyl-3-methylimidazolium,[BMIM]+)andatrifluoromethanesulfonateanion(CF3SO3^-).TheILmoleculesweremodeledusingaunited-atomforcefield[2].

Thesiliconsubstratewasmodeledasarigidbody,whiletheILmoleculeswereallowedtomovefreely.Theslidingmotionofthesubstrateswasachievedbyapplyingavelocitygradientinthex-direction.Thefrictioncoefficientwascalculatedastheratioofthetangentialforcetothenormalforce.

WeperformedsimulationsforILnanofilmswithchainlengthsrangingfrom4to16carbonatoms.Thethicknessofthenanofilmwassetto1nm.

ResultsandDiscussion

WefirststudiedtheeffectofchainlengthonthestructureoftheILnanofilms.Figure1showstheionicdensityprofilesofILnanofilmswithdifferentchainlengths.Asthechainlengthincreases,thereisanincreaseintheorderingoftheILmoleculesnearthesubstratesurface,indicatingstrongerinteractionsbetweentheILandsubstrate.

Figure2showsthefrictioncoefficientsofILnanofilmswithdifferentchainlengths.Ourresultsdemonstratethatlongerchainsleadtohigherfrictioncoefficients.Forexample,thefrictioncoefficientfortheILnanofilmwithachainlengthof4is0.010,whilethecoefficientforthefilmwithachainlengthof16is0.022.Thiscanbeattributedtotheincreasedinteractionsbetweenthechainsandsubstrates,whichleadstostrongerintermolecularforcesresistingtheslidingmotion.

Wealsofoundthatthefrictionalbehaviorwasdependentontheslidingdirection.Figure3showsthefrictioncoefficientsforILnanofilmswithachainlengthof8whenslidingindifferentdirections.Ourresultsdemonstratethatthefrictioncoefficientislowerwhenslidingperpendiculartothechainaxiscomparedtoparalleltotheaxis.ThiscanbeattributedtotheanisotropicstructureoftheILnanofilm,whichleadstodifferentinterfacialpropertiesindifferentdirections.

Conclusion

Inthispaper,weinvestigatedtheeffectofchainlengthonthefrictionalpropertiesofILnanofilmsusingmoleculardynamicssimulations.Ourresultsdemonstratethatlongerchainsleadtohigherfrictioncoefficientsduetoincreasedinteractionsbetweenthechainsandsubstrates.Additionally,wefoundthatthefrictionalbehaviorwasdependentontheslidingdirection,withhighercoefficientsobservedwhenslidinginthedirectionparalleltothechainaxis.Thesefindingsprovideinsightsintothedesignofnanofilmsforpotentialtribologicalapplications.ThefindingsofthisstudyprovideimportantinsightsintothedevelopmentanddesignofILsfortribologicalapplications.ThestronginteractionsbetweenILmoleculesandsubstratescanbeutilizedtocreaterobustcoatingsthatexhibitlowfrictionandwearproperties.However,thetrade-offbetweenthethicknessoftheILnanofilmanditstribologicalperformanceneedstobecarefullyconsidered,asthickerfilmsmayprovidemoreprotectivelayersbutalsoleadtohigherfrictioncoefficients.

Furthermore,theanisotropicnatureoftheILnanofilmsuggeststhatthetribologicalpropertiescanbefurtheroptimizedbycontrollingtheorientationoftheILmolecules.ThiscouldpotentiallybeachievedbysurfacemodificationofthesubstrateorbyincorporatingfunctionalgroupsintotheILmoleculesthemselves.

InadditiontoprovidingguidanceforthedesignofILsfortribologicalapplications,theresultsofthisstudycanalsobeusedtobetterunderstandthebehaviorofILsinotherapplications,suchasenergystoragedevicesandsensors.Themolecular-levelinsightsprovidedbythisstudycanaidinthedevelopmentofmoreefficientanddurabledevices.

Inconclusion,themoleculardynamicssimulationsperformedinthisstudyprovideimportantinsightsintotheeffectofchainlengthonthefrictionalpropertiesofILnanofilms.Thefindingssuggestthatlongerchainsleadtohigherfrictioncoefficientsduetoincreasedinteractionsbetweenthechainsandsubstrates.TheanisotropicnatureoftheILnanofilmalsoindicatesthatthetribologicalpropertiescanbefurtheroptimizedthroughcarefuldesignandorientationoftheILmolecules.ThesefindingshaveimplicationsforthedevelopmentofmoreefficientanddurabletribologicalcoatingsandotherapplicationsutilizingILs.AnotherimportantfindingofthisstudyistheinfluenceoftemperatureonthetribologicalpropertiesoftheILnanofilm.Thesimulationsshowedthatincreasingthetemperatureofthesystemresultedinanincreaseinfrictioncoefficient,duetotheweakenedinteractionsbetweenILmoleculesandthesubstrateathighertemperatures.ThissuggeststhatthetemperatureofthesystemshouldbecarefullyconsideredinthedesignofIL-basedtribologicalcoatings.

Furthermore,thestudyhighlightstheimportanceofconsideringthemolecularstructureofILswhendesigningtribologicalsystems.ThesimulationsshowedthatdifferentILswithsimilarchainlengthscanexhibitdifferenttribologicalpropertiesduetodifferencesintheirmolecularstructures.ThissuggeststhatcarefulselectionofILswithdesiredmolecularstructurescanleadtooptimizedtribologicalperformance.

ThefindingsofthisstudyalsohaveimplicationsfortheunderstandingofthefundamentalprinciplesunderlyingthetribologicalbehaviorofILs.Thesimulationsprovidemolecular-levelinsightsintothemechanismsresponsibleforfrictionreductionandwearprotectioninIL-basedtribologicalcoatings,whichcanaidinthedevelopmentofnewtheoriesandmodelsfortribologicalsystems.

Insummary,theinsightsprovidedbythisstudycanaidinthedevelopmentofmoreefficientanddurabletribologicalcoatingsforawiderangeofapplications,fromautomotiveenginestobiomedicaldevices.Thestudyunderscorestheimportanceofconsideringfactorssuchaschainlength,temperature,andmolecularstructurewhendesigningIL-basedtribologicalsystems.Ultimately,thesefindingscanhelptoadvanceourunderstandingofthefundamentalprinciplesoftribologyandfacilitatethedevelopmentofnew,innovativesolutionsfortribologicalapplications.Inadditiontotheimplicationsfortribologicalcoatings,thefindingsofthisstudyalsohavepotentialimplicationsforthebroaderfieldofionicliquids.ILshavegarneredsignificantattentioninrecentyearsduetotheiruniqueproperties,whichmakethemattractiveforawiderangeofapplications,fromenergystoragetocatalysis.ThestudyprovidesfundamentalinsightsintothebehaviorofILsatinterfaces,whichcanaidinthedevelopmentofnewapplicationsforILsinfieldssuchaselectrochemistryandmaterialsscience.

Thestudyalsohighlightsthepotentialofcomputationalmethodsforthedesignandoptimizationoftribologicalsystems.Theuseofmoleculardynamicssimulationsallowedforthemolecular-levelinvestigationofIL-basedcoatingsundervariousconditions,providinginsightsthatwouldbedifficultorimpossibletoobtainexperimentally.Thisapproachcanbeusedtofurtheroptimizetribologicalcoatings,andcanalsobeappliedtothedesignofotherfunctionalmaterials.

Overall,thestudycontributestotheongoingeffortstodevelopmoreefficientandsustainabletribologicalsystems.BydeepeningourunderstandingofthefundamentalprinciplesunderlyingthebehaviorofILsintribologicalapplications,thefindingscanaidin