Size dependency and potential field influence on deriving mechanical properties of carbon nanotubes using molecular dynamics-中国期刊网

摘要 Athoroughunderstandingonthemechanicalpropertiesofcarbonnanotube(CNT)isessentialinextendingtheadvancedapplicationsofCNTbasedsystems.However,conductingexperimentstoestimatemechanicalpropertiesatthisscaleisextremelychallenging.Therefore,developmentofmechanisticmodelstoestimatethemechanicalpropertiesofCNTsalongwiththeintegrationofexistingcontinuummechanicsconceptsiscriticallyimportant.ThispaperpresentsacomprehensivemoleculardynamicssimulationstudyonthesizedependencyandpotentialfunctioninfluenceofmechanicalpropertiesofCNT.Commonlyusedreactivebondorder(REBO)andadaptiveintermolecularreactivebondorder(AIREBO)potentialfunctionswereconsideredinthisregard.Young'smodulusandshearmodulusofCNTsarederivedbyintegratingclassicalcontinuummechanicsconceptswithmoleculardynamicssimulations.TheresultsindicatethatthepotentialfunctionhasasignificantinfluenceontheestimatedmechanicalpropertiesofCNTs,andtheinfluenceofpotentialfieldismuchhigherwhenstudyingthetorsionalbehaviourofCNTsthanthetensilebehaviour.

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Size dependency and potential field influence on deriving mechanical properties of carbon nanotubes using molecular dynamics

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Size dependency and potential field influence on deriving mechanical properties of carbon nanotubes using molecular dynamics

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