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1、CHAPTER2AtomisticModelingofFrictionabNicholasJ.MoseyandMartinH.Mu¨seraDepartmentofChemistry,UniversityofWesternOntario,London,Ontario,CanadabDepartmentofAppliedMathematics,UniversityofWesternOntario,London,Ontario,CanadaINTRODUCTIONFrictionisawell-known,butpoorlyunderstood,phen
2、omenonthataffectsvirtuallyallaspectsofdailylife.Insomecases,frictionisdesirable;e.g.,highfrictioninclutchesleadstotheeffectivetransmissionofforcesbetweenanautomobilesengineanditswheels,whereasinothercasesfrictionisasignificantdrawback,e.g.,frictionbetweenthepistonandcylinderwall
3、decreasestheefficiencyofautomobileengines.Althoughmacroscopicfriction1lawswereintroducedafewcenturiesago,andtheexistenceoffrictionwasrecognizedlongbeforethat,theunderlyingatomic-levelmechanismsleadingtofrictionhaveremainedelusive.Theidentificationofthesemechanismshasemergedasatop
4、icofsignificantinterest,whichhasbeendrivenbytheminiaturizationofmechanicaldevices,thepeculiarbehaviorofcondensedmatteratthenanoscale,andadvancesinsimulatingchemicallycomplex24lubricantsandsurfaceswithever-increasingaccuracy.Althoughagreatdealofresearchhasbeendirectedtowardelucid
5、atingthefundamental,atomic-leveloriginsoffrictioninrecentyears,manykeyquestionsremainunanswered.Atomic-levelsimulationhasbeenusedextensivelyinthestudyoffriction,notsimplyasameansofsupplementingexperimentalstudies,butReviewsinComputationalChemistry,Volume25editedbyKennyB.Lipkowi
6、tzandThomasR.CundariCopyrightß2007Wiley-VCH,JohnWiley&Sons,Inc.6768AtomisticModelingofFrictionalsoasapowerfultoolforgaininguniqueinsightintotherelevantprocesses.Indeed,simulationsallowonetostudywell-definedsystemsunderavarietyofconditionsthatmaybedifficult,orevenimpossible,toexam
7、ineinreallabora-toryexperiments.Assuch,simulationshaveshedmuch-neededlightonfunda-mentalaspectsoffrictionand,insomecases,haveevenoverturnedconventionalwisdomregardingtheoriginsoffriction.Inthischapter,wedis-cussthekeypointsassociatedwithperformingtribologicalsimulations(tribol-
8、ogyisthescienceofsurfacesinrelativemotion,sometimesals
