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1、ComputationalMaterialsScience62(2012)221–226ContentslistsavailableatSciVerseScienceDirectComputationalMaterialsSciencejournalhomepage:www.elsevier.com/locate/commatsciMechanicalpropertiesandfailuremechanismofwoodcellwalllayersQianDeng⇑,ShiLi,YoupingChenDepartmentofMec
2、hanicalandAerospaceEngineering,UniversityofFlorida,Gainesville,FL32611,UnitedStatesarticleinfoabstractArticlehistory:Inthispaper,thedeformationandfailurebehaviorofamodelnanocompositethatmimicsthewoodcellReceived14February2012walllayerisstudiedusingmoleculardynamicssim
3、ulation.Theeffectofmicrofibrilangle(MFA)ontheReceivedinrevisedform9May2012mechanicalpropertiesofthecellulosemicrofibril-reinforcednanocompositeisinvestigated.Themea-Accepted18May2012suredelasticmodulusinthesimulationsisfoundtobecomparablewiththeestimationbasedonexper-Av
4、ailableonline20June2012imentalmeasurements.Furthermore,thesimulationresultsshowthatitisthelocalbucklingofcellulosemicrofibrilthatcausestheinitiationoffailureofthefiber-reinforcednanocomposites,i.e.,thewoodcellKeywords:walllayers.Sincekinkbandformationisthecompressivefai
5、luremodeofwoodcellwallsaswellastheMoleculardynamicssimulationmacroscopicwood,thissuggeststhatthecompressivefailureofthemicron-scalewoodcellwallaswellWoodcellwallBucklingasthemacroscopicwoodmayoriginateatthenanoscaleasaconsequenceofthebulkingofmicrofibrils.Failuremechan
6、ismTheeffectofwateronthemechanicalpropertiesofwoodcellwallisalsostudied.Ó2012ElsevierB.V.Allrightsreserved.1.Introductioninthematrixtolimitsthemobilityofthemicrofibrilsandmakethewallsmorehydrophobic[37].WoodisawellknownstructuralbiologicalmaterialthatisFromamaterialvie
7、wpoint,awoodcellwalllayerisafiber-rein-highlyporousyetlightweight,strong,stiff,hardandtough,acom-forcedcomposite.Inprimarylayers,thecellulosemicrofibrilsarebinationrarelyseeninman-madematerials[35].Ithasstrengthrandomlyoriented.Whileinsecondarylayers(S1,S2,andS3lay-peru
8、nitweightcomparablewiththatofthestrongeststeel[2]ers),themicrobirilsareparallel-orientedwithdifferentinclina-andfracturetoug
