Solving the Problem of Building Models of Crosslinked Polymers An Example Focussing on Validation of the Properties of Crosslinked Epoxy Resins 英文参考文献.docVIP

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Solving the Problem of Building Models of Crosslinked Polymers An Example Focussing on Validation of the Properties of Crosslinked Epoxy Resins 英文参考文献.doc

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Solving the Problem of Building Models of Crosslinked Polymers An Example Focussing on Validation of the Properties of Crosslinked Epoxy Resins 英文参考文献

SolvingtheProblemofBuildingModelsofCrosslinked Polymers:AnExampleFocussingonValidationofthe PropertiesofCrosslinkedEpoxyResins StephenA.Hall1,BrendanJ.Howlin1*,IanHamerton1,AlexBaidak,ClaudeBillaud2,StevenWard2 1ChemicalSciencesDivision, FacultyofHealthandMedicalSciences, UniversityofSurrey,Guildford,UnitedKingdom,2CytecEngineeredMaterials,R422TheWilton Centre,Cleveland,Ohio,UnitedStatesofAmerica Abstract Theconstructionofmolecularmodelsofcrosslinkedpolymersisanareaofsomedifficultyandconsiderableinterest.We reporthereanewmethodofconstructingthesemodelsandvalidatethemethodbymodellingthreeepoxysystemsbased ontheepoxymonomersbisphenolFdiglycidylether(BFDGE)andtriglycidyl-p-aminophenol(TGAP)withthecuringagent diaminodiphenylsulphone(DDS).Themainemphasisoftheworkconcernstheimprovementofthetechniquesforthe molecular simulation of these epoxies and specific attention is paid towards model construction techniques, including automatedmodelbuildingandpredictionofglasstransitiontemperatures(Tg).Typicalmodelscomprisesome4200–4600 atoms(ca.120–130monomers).Inaparallelempiricalstudy,thesesystemshavebeencast,curedandanalysedbydynamic mechanical thermal analysis (DMTA) to measure Tg. Results for the three epoxy systems yield good agreement with experimentalTgrangesof200–220uC,270–285uCand285–290uCwithcorrespondingsimulatedrangesof210–230uC,250– 300uC,and250–300u Crespectively. Citation:HallSA,HowlinBJ,HamertonI,BaidakA,BillaudC,etal.(2012)SolvingtheProblemofBuildingModelsofCrosslinkedPolymers:AnExampleFocussing onValidationofthePropertiesofCrosslinkedEpoxyResins.PLoSONE7(8):e42928.doi:10.1371/journal.pone.0042928 Editor:FrancaFraternali,King’sCollegeLondon,UnitedKingdom ReceivedNovember15,2011;AcceptedJuly15,2012;PublishedAugust20,2012 Copyright: ? 2012 Stephen et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricteduse,distribution,andreproductioninanymedium,providedtheoriginalauthorandsourceare