分子模拟第一章

分子模拟牛继南[e-mail]2011.3课程公邮：[e-mail]：zgkydx第一章引言•分子模拟(molecularsimulation)根据物理和化学的基本原理,建立一种以计算数据(由计算机来执行)来代替实验测量的研究方法,获取相关的物理和化学信息.•分子模拟的作用①模拟材料的结构②计算材料的性质③预测材料行为④验证试验结果(重现试验过程)⑤从微观角度认识材料总之,是为了更深层次理解结构,认识各种行为.•分子模拟的优势:可以降低试验成本具有较高的安全性实现通常条件下较难或无法进行的试验超低温(低于-100℃)超高压(大于100Mpa)研究过快或过慢的反应“让飞一会儿……”时间“时间,你妈喊回家吃饭……”从微观角度认识材料•分子模拟的重要性:总之,我愿意强调我的信念:计算化学的年代已经到来,成千上百的化学家以计算机代替实验室,来获得众多的化学信息.唯一的障碍是你必须偿付机时费.-R.S.Mulliken的诺贝尔获奖感言(1966年)1980年以来全球每年关于”MolecularSimulation”的文章(EngineeringVillage)•分子模拟的应用情况1980年以来各国关于”MolecularSimulation”的文章(EngineeringVillage)EngineeringVillageSearchquery:(molecularsimulation)Sourcetitle•JournalOfChemicalPhysics6019•JournalOfPhysicalChemistryB3700•PhysicalReviewLetters1544•PhysicalReviewE-Statistical,Nonlinear,AndSoftMatterPhysics1487•JournalOfPhysicalChemistryA1238•Macromolecules1173•JournalOfTheAmericanChemicalSociety1108•JournalOfPhysicsCondensedMatter876•ProceedingsOfSpie-TheInternationalSocietyForOpticalEngineering813•MaterialsResearchSocietySymposium–Proceedings778•SurfaceScience756•MolecularSimulation755•Langmuir726•NuclearInstrumentsAndMethodsInPhysicsResearch,SectionB:BeamInteractionsWithMaterialsAndAtoms642•JournalOfNon-CrystallineSolids608•JournalOfPhysicalChemistryC604•JournalOfComputationalChemistry570•JournalOfAppliedPhysics569•MolecularPhysics563•Biochemistry505•ComputationalMaterialsScience499•ComputerPhysicsCommunications488•FluidPhaseEquilibria488•ChemicalPhysicsLetters483•Polymer468•JournalOfBiologicalChemistry435•AppliedPhysicsLetters431•MaterialsResearchSocietySymposiumProceedings388•AicheAnnualMeeting,ConferenceProceedings383•Biopolymers376•AppliedSurfaceScience344•物理：•AIP（AmericanInstituteofPhysics）美国物理联合会•IOP（InstituteofPhysics）英国物理学会•APS（AmericanphysicalSociety）美国物理学会•化学：•ACS（AmericanChemicalSociety）美国化学学会•RSC（RoyalSocietyofchemistry）英国皇家化学协会•机械：•ASME（AmericanSocietyofMechanicalEngineers）美国机械工程师学会•计算机：•ACM（AssociationforComputingMachinery）美国计算机协会•地质、地球化学：•GSW（GeoScienceWorld）地球科学世界电子期刊（NSTL订购）•建筑/土木：•ASCE（AmericanSocietyofCivilEngineers）美国土木工程师协会•电气：•IEL（IEEE/IETElectricLibrary）美国电子电气工程师协会（IEEE）和英国工程技术学会（IET）题外话:文献数据库•综合类：•Nature•Science•WileyInterScience•Taylor&FrancisSTJournals（Informaworld）•IngentaConnect•Elsevier•Springer•检索类：•ISIwebofscience：科学索引(包括SCIE,SSCI,AHCI,CPCI-S,CPCI-SSH,CCR,IR)•CSA:CambridgeScientificAbstracts剑桥科学文摘,包含60多个数据库•CA：化学文摘•EI：工程索引•INSPEC：科学文摘•ISTP：科学技术会议索引EngineeringVillageSearchquery:(molecularsimulation)Authoraffiliation•DepartmentOfChemistry,UniversityOfCalifornia223•SandiaNationalLaboratories179•UnivOfCalifornia138•TheoreticalDivision,LosAlamosNationalLaboratory114•DepartmentOfChemicalEngineering,UniversityOfCalifornia109•LawrenceLivermoreNationalLaboratory108•DepartmentOfChemistry,UniversityOfCambridge103•LosAlamosNationalLaboratory98•PacificNorthwestNationalLaboratory75•DepartmentOfChemistry,StanfordUniversity74•DepartmentOfEngineeringMechanics,TsinghuaUniversity73•DepartmentOfChemicalEngineering,VanderbiltUniversity72•AcceleratorLaboratory,UniversityOfHelsinki72•DepartmentOfChemicalEngineering,PrincetonUniversity71•KyotoUniv71•DepartmentOfChemistry,NorthwesternUniversity71•PennsylvaniaStateUniv70•DepartmentOfChemistry,NewYorkUniversity69•Aiaa69•DepartmentOfChemistryAndBiochemistry,UniversityOfCalifornia66•CornellUniv65•DepartmentOfChemicalAndBiomolecularEngineering,NationalUniversityOfSingapore64•CentreForMolecularSimulation,SwinburneUniversityOfTechnology63•LawrenceLivermoreNatl.Laboratory62•OsakaUniv62•DepartmentOfPhysicsAndAstronomy,UniversityCollegeLondon62•DepartmentOfChemistry,PrincetonUniversity62•DepartmentOfChemistry,ColumbiaUniversity61•DepartmentOfChemicalEngineering,UniversityOfMassachusetts61•MassachusettsInstOfTechnology61•InstituteForMaterialsResearch,TohokuUniversity60•DepartmentOfChemicalEngineering,UniversityOfMichigan60•MaterialsScienceDivision,ArgonneNationalLaboratory60•TohokuUniv59•DepartmentOfChemistry,IndianInstituteOfTechnology59•DivisionOfPhysicalChemistry,ArrheniusLaboratory,StockholmUniversity57•DepartmentOfChemicalEngineering,MassachusettsInstituteOfTechnology57•CenterForMolecularModeling,DepartmentOfChemistry,UniversityOfPennsylvania56•DepartmentOfChemicalEngineering,TsinghuaUniversity56•DivisionOfEngineering,BrownUniversity55•DepartmentOfChemistry,UniversityCollegeLondon55•InstituteOfFluidScience,TohokuUniversity55•InstituteOfPhysics,UniversityOfSilesia55•SchoolOfMaterialsScienceAndEngineering,GeorgiaInstituteOfTechnology54•ResearchSchoolOfChemistry,AustralianNationalUniversity54•Ieee53•DepartmentOfChemistry,UniversityOfMichigan53•InstitutLaue-Langevin53•DepartmentOfMaterialsScienceAndEngineering,UniversityOfFlorida52•OakRidgeNationalLaboratory52•Max-Planck-InstitutFurPolymerforschung51•UnivOfTokyo50•ArgonneNationalLaboratory50•DepartmentOfChemicalEngineering,UniversityOfTennessee49•DepartmentOfChemistry,ZhejiangUniversity49•GraduateSchool,ChineseAcademyOfSciences48•DepartmentOfMechanicalEngineering,UniversityOfTokyo47•DepartmentOfBiochemistry,UniversityOfOxford46•CenterForPolymer