并行分子动力学优化与应用及固体热整流现象探讨

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1、东南大学硕士学位论文并行分子动力学优化与应用及固体热整流现象探讨姓名：刘正华申请学位级别：硕士专业：机械设计及理论指导教师：陈云飞20080516东南大学硕士论文TheoptimizationandapplicationofparallelmoleculardynamicssimulationandthestudyofthermalrectificationinsolidsAbstraetZhenghualiu，JuekuanYang,andYunfeiChen(DepartmentofMechanic

2、alEngineering,SoutheastUniversity,Nanjing210096)Abstraet：Toenhancethecateulatione币ciencyofmoleculardynamicssimulation．weuseparallelalgorithmtoreplacecalculatingonsinglePC．Asoneofthealgorithmsofparallelmoleculard3，namicssimulation．atom—decompositionalgori

3、thmisoftenadoptedbecauseofitssimplicityandhighparallele币encyjnsmall．scaleclusterandapplicabilitytosomeproblemssuchasthecalculationoflong-rangforces．Wehavestudyedatom．decompositionalgorithminthisPape‘optimizedtheforoecalculationof恍ryproeesserandglobalcomm

4、unicationwhichaffectstheparallelefficiencyseriously．Usepoint．to—pointnonblockingcommunicationthatrealizestheglobalcommunicationbesttoreplaceemploying“MPlAngather'’ofgather-to．alIfunotiondirectly．Whilebeingcommunicating．theparticlesofeachprocesswillbecatc

5、ulatedtheirinteractionswiththemselvesandtheparticlesthathadbeenreceivedatlaststep．whichwillenhancetheparallelefficiencytomoreIban30％．WecalculatethethermalcondactivityofsolidArgonbytheuseoftheoptimizedalgorithm．Thesimulationresultsareveryconsistentwiththe

6、experimentalones．andthesimulationtimehasreducedmuch．Itisprovedthattheoptimizedparallelalgorithmiscorrectandefficient．Inaddition．atom-decompositionalgorithmwillbenoteflicientenoughinlarge-scaleatomsystems．whichshouldbereplacedbvdomain-decompositionalgorit

7、hm．1nthisPapeLwetakethesimulationofcarbonnanotubesforexampleandemploydomain．decompositionalgorithmtorealizeitsparallization．Theresultsshowthattheparallelefficieneyisoiltheriseasthenumberofparticlesincreases．andalsoconfirmedthatthealgorithminthetheoretica

8、lstudyofcarbonnanotubesisinanimportantposition．Inthispaper,MDsimulationisusedtoevaluatetherrnalrectificationattheinteffaceofdouble-layerednanofilm．Thedouble．1ayerednanofilmiscomposedOftwodissimilarmaterials．0ursimulationre