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1、Copyrightc2004TechSciencePressCMC,vol.1,no.1,pp.59-90,2004ComputationalNano-mechanicsandMulti-scaleSimulationShengpingShen1andS.N.Atluri1Abstract:Thisarticleprovidesareviewofthecom-guishthemfrommicro-andmarco-scalesystems.putationalnanomechanics,fromtheabinitiomethodsAnunderlyingissueinmo
2、delingthemacroscopicme-toclassicalmoleculardynamicssimulations,andmulti-chanicalbehaviorofnano-materials,basedonmolecu-temporalandspatialscalesimulations.Therecentlarstructure,isthelargedifferenceintemporalandspa-improvementsanddevelopmentsarebrieflydiscussed.tialscales.Computationalmolecul
3、ardynamicsandcon-Theirapplicationsinnanomechanicsandnanotubesaretinuummechanicsareontheoppositeendsofthetem-alsosummarized.poralandspatialscalespectrum,andconsistofhighlydevelopedandreliablemodelingmethods.Computa-1Introductiontionalcontinuummechanicsmethodspredictthemacro-scopicmechanical
4、behaviorofmaterialsidealizedascon-Duetotheirpotentiallyremarkablemechanicalproper-tinuousmedia,basedonknownconstitutiverelation-ties,nano-structuredmaterialshavestimulatedalotofin-shipsofthebulkmaterial,whilecomputationalmolec-terestinthematerialsresearchcommunityinthelastfewulardynamicmod
5、elspredictmolecularpropertiesbasedyears.Thedesignandfabricationofthesematerialsareonknownquantuminteractions.However,acorrespond-performedonthenanometerscale,withtheultimategoalingmodeldoesnotexistintheintermediatetimeandofobtaininghighlydesirablemacroscopicproperties.Inlengthscalerange,wh
6、erethedisparatelengthsealsas-particular,materialssuchasnanotubes,nanoparticle-sociatedwithmolecularandcontinuumphenomena,andreinforcedpolymersandmetals,andnano-layeredma-disparatetime-scalesofthemolecularandcontinuumterialshaveshownconsiderablepromise.Withthead-phenomena,maybepresentsimult
7、aneously.Ifahierar-vancesinmaterialssynthesisanddeviceprocessingca-chicalapproachisusedtomodelthemacroscopicbehav-pabilities,theimportanceofdevelopingandunderstand-iorofnano-materials,thenamethodologyisneededtoingnanoscaleengineeringdeviceshasdramaticallyin-li
