Quantifying the Effect of Polymer Blending through Molecular Modelling of Cyanurate Polymers 英文参考文献.docVIP

QuantifyingtheEffectofPolymerBlendingthrough MolecularModellingofCyanuratePolymers AlasdairO.Crawford,IanHamerton,GabrielCavalli,BrendanJ.Howlin* DepartmentofChemistry,UniversityofSurrey,Guildford,Surrey,UnitedKingdom Abstract Modificationofpolymerpropertiesbyblendingisacommonpracticeinthepolymerindustry.Wereporthereastudyof blendsofcyanuratepolymersbymolecularmodellingthatshowsthatthefinalexperimentallydeterminedpropertiescan be predicted from first principles modelling to a good degree of accuracy. There is always a compromise between simulation length, accuracy and speed of prediction. A comparison of simulation times shows that 125ps of molecular dynamics simulation at each temperature provides the optimum compromise for models of this size with current technology. This study opens up the possibility of computer aided design of polymer blends with desired physical and mechanicalproperties. Citation: Crawford AO, Hamerton I, Cavalli G, Howlin BJ (2012) Quantifying the Effect of Polymer Blending through Molecular Modelling of Cyanurate Polymers.PLoSONE7(9):e44487.doi:10.1371/journal.pone.0044487 Editor:EmanuelePaci,UniversityofLeeds,UnitedKingdom ReceivedMarch30,2012;AcceptedAugust3,2012;PublishedSeptember6,2012 Copyright: ? 2012 Crawford et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricteduse,distribution,andreproductioninanymedium,providedtheoriginalauthorandsourcearecredited. Funding:TheauthorsthankLonzaAGforfundingthisworkintheformofaPhDstudentship(AOC).Thefundershadnoroleinstudydesign,datacollectionand analysis,decisiontopublish,orpreparationofthemanuscript. CompetingInterests:Theauthorshavedeclaredthatnocompetinginterestsexist. *E-mail:b.howlin@surrey.ac.uk Introduction propertiesandmoisturediffusioninepoxyresins[7,8–13].Other thermosetting polymers have also been modelled including, polycyanurates [14], polybenzoxazines [15], polyimides (in par- ticulargaspermeationacros