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Molecular Dynamics Simulation of Interfacial Dynamics and Micro-structural Evolution under Tension of Polymer Nanocomposites  
Molecular Dynamics Simulation of Interfacial Dynamics and Micro-structural Evolution under Tension of Polymer Nanocomposites
資料類型: PDF文件
關鍵詞: non-equilibrium  molecular  dynamics  payne  effect  "  polymer  
shell"  
資料大?。?/td> 104K
所屬學科: 分子表征
來源: 第六屆亞歐研討會上處理和性能增強聚合物會議文集(2013.6.2-6 武漢)
簡介:
Bybuildingapolymernanocomposite(PNC)system,adetailedcoarse-grainedmoleculardynamicssimulationisadoptedtoinvestigatethechangetrendofthemodulusandthemicro-structuralevolutionunderuniaxialtension.ThemechanicalbehaviorsofthePNCsystemarestudiedundernon-equilibriummoleculardynamics.Wecalculatethestress-strainrelation,andbyfittingthecurveweobtainthemodulus-strainrelation.Thephenomenonofthemodulus,drasticdecreaseduringl%-100%strain(similartoso-called"Payneeffect")isobserved.Wehavealsoemployedthevisualizationsnapshots,thenumberofneighboredfillers,thetotalinteractionenergybetweenfillersandpolymerchains,bridgingchainsinthesystemtoinvestigatewhatmicrostructureevolutioncausesthedramaticchangeinthemodulus.Oursimulatedresultsgenerallyindicatethatthebreakupofoverlapped"polymershell"aroundnanofillersisthemaincauseofPayneeffectifnanofillersaredisperseduniformly,whilethebreakupoffillernetworkisthemaincauseifnanofillersarespatialaggregations.Wealsofindthatwhenstrainislargerthan100%,themodulusofthePNCsystemdecaystoalittlevalueandhardlychanges,andourresultsindicatethatthemajormodulusisprovidedbythepolymer-mediatedfillernetwork.Ingeneral,ourcomprehensivesimulationresultsarebelievedtoprovideapreciseanddeepinsightintothemechanicalbehaviorsofPNCmaterials.
作者: J. X. Shen,Y. Y. Gao, L. Q. Zhang
上傳時間: 2013-07-03 15:30:09
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