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分子模拟牛继南njn0516@cumt.edu.cn2011.3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•AppliedSurfaceScience344EngineeringVillageSearchquery:(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•CenterForPolymerStudies,DepartmentOfPhysics,BostonUniversity44•UnivOfMichigan38•PhysicalChemistry38725•ComputerApplications29119•AtomicandMolecularPhysics22202•Mechanics16094•PhysicalPropertiesofGases,LiquidsandSolids15486•OrganicCompounds13792•ChemicalReactions11443•ChemicalOperations10703•ChemicalProductsGenerally10607•Mathematics9635•InorganicCompounds8927•Thermodynamics7951•MathematicalStatistics7896•CrystallineSolids7283•NumericalMethods6268•Electricity:BasicConceptsandPhenomena6154•Chemistry5962•OrganicPolymers5795•Light/Optics5341•CrystalLattice5075•ChemicalAgentsandBasicIndustrialChemicals4968•QuantumTheory;QuantumMechanics4435•ProbabilityTheory4262•SemiconductorDevicesandIntegratedCircuits4114•BiologicalMaterialsandTissueEngineering3979•PolymericMaterials3955•Mate