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1、CHAPTER1DeterminingtheGlassTransitioninPolymerMeltsWolfgangPaulInstitutfu¨rPhysik,JohannesGutenberg-Universita¨t,Mainz,GermanyINTRODUCTIONInthelast15years,computersimulationstudiesoftheglasstransitioninpolymermeltshavecontributedsignificantlytoadvanceou
2、runderstandingofthisphenomenon,whichisatthesametimeoffundamentalscientificinterestandofgreattechnicalimportanceforpolymermaterials,mostofwhichareamorphousoratbestsemi-crystalline.Thisprogresshasbeenpossible,ontheonehand,becauseofimprovedmodelsandsimulat
3、ionalgorithmsand,ontheotherhand,becauseoftheoreticaladvancesinthedescriptionofthe1structuralglasstransitioningeneral.Muchofthisdevelopmenthasbeenmir-roredinaseriesofconferencesonrelaxationsincomplexsystemstheproceed-ingsofwhichmightserveasagoodentrypoi
4、ntintotheliteratureontheglass2,3transitioningeneral.Insteadofprovidingadetailedoverviewofallsimulationworkper-formedontheglasstransitioninpolymermelts,thisreviewhastwogoals.Thefirstgoalistoprovideanovicetothefieldwiththenecessarybackgroundtounderstandthe
5、modelbuildingandchoiceofsimulationtechniqueforstu-diesofthepolymerglasstransition.Inparticular,anovicemodelerneedstobeawareofthestrengthsandlimitationsofthedifferentapproachesusedinthesimulationofglass-formingpolymersandtobeabletojudgethevalidityoftheo
6、riginalliterature.ThesecondgoalistopresentapersonalviewoftheReviewsinComputationalChemistry,Volume25editedbyKennyB.LipkowitzandThomasR.CundariCopyrightß2007Wiley-VCH,JohnWiley&Sons,Inc.12DeterminingtheGlassTransitioninPolymerMeltscontributionthatcomput
7、ersimulationshavemadetoourunderstandingofdifferentaspectsofthepolymerglasstransition,rangingfromthermodynamictodynamicproperties.Thispartofthereviewwillpresentourcurrentunder-standingofglasstransitionsinpolymericmeltsbasedonsimulation,experi-ment,andth
8、eory.Wewillillustratethisunderstandingbasedmainlyonourowncontributionstothefield.Inthenextsection,ashortsummaryofthephenomenologyoftheglasstransitionispresented.Thefollowingsectiononmodelsthenexplainsthevar-ioustypesofmodelsemployedinthe
