摘要
Athoroughunderstandingonthemechanicalpropertiesofcarbonnanotube(CNT)isessentialinextendingtheadvancedapplicationsofCNTbasedsystems.However,conductingexperimentstoestimatemechanicalpropertiesatthisscaleisextremelychallenging.Therefore,developmentofmechanisticmodelstoestimatethemechanicalpropertiesofCNTsalongwiththeintegrationofexistingcontinuummechanicsconceptsiscriticallyimportant.ThispaperpresentsacomprehensivemoleculardynamicssimulationstudyonthesizedependencyandpotentialfunctioninfluenceofmechanicalpropertiesofCNT.Commonlyusedreactivebondorder(REBO)andadaptiveintermolecularreactivebondorder(AIREBO)potentialfunctionswereconsideredinthisregard.Young'smodulusandshearmodulusofCNTsarederivedbyintegratingclassicalcontinuummechanicsconceptswithmoleculardynamicssimulations.TheresultsindicatethatthepotentialfunctionhasasignificantinfluenceontheestimatedmechanicalpropertiesofCNTs,andtheinfluenceofpotentialfieldismuchhigherwhenstudyingthetorsionalbehaviourofCNTsthanthetensilebehaviour.
出版日期
2015年04月14日(中国期刊网平台首次上网日期,不代表论文的发表时间)