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1、IntroductiontoMolecularSimulationandStatisticalThermodynamicsThijsJ.H.VlugtDelftUniversityofTechnologyProcess&EnergyLaboratoryLeeghwaterstraat442628CADelft,TheNetherlandsJanP.J.M.vanderEerdenCondensedMatterandInterfaces(CMI)DepartmentofChemistryUtrechtUniversityUtrech
2、t,TheNetherlandsMarjoleinDijkstraSoftCondensedMatterGroupDepartmentofPhysicsUtrechtUniversityUtrecht,TheNetherlandsBerendSmitDepartmentofChemicalEngineering201GilmanHallUniversityofCaliforniaBerkeley,CA94720-1462DaanFrenkelFOMInstituteforAtomicandMolecularPhysicsP.O.B
3、ox418831009DBAmsterdamTheNetherlandsii•Firstedition2008,lastupdateJune15,2009•Copyrightc2008byT.J.H.Vlugt,J.P.J.M.vanderEerden,M.Dijkstra,B.Smit,D.Frenkel.Allrightsreserved.Nopartofthispublicationmaybereproducedortransmittedinanyfororbyanymeanswithoutpermissionfromthe
4、publisher.•ISBN:978-90-9024432-7•Thisbookandaccompanyingsoftwarecanbedownloadedfromhttp://www.phys.uu.nl/∼vlugt/imsst•Pleasereporterrors,corrections,andothersuggestionstot.j.h.vlugt(at)tudelft.nl•Disclaimer:Neitherthepublishernoranyoftheauthorsguaranteethatthisbookisf
5、reefromerror.Neitherdotheyacceptresponsibilityforanylossordamage(directorconse-quential)thatresultsfromitsuse.•Pleasecitethisbookas:IntroductiontoMolecularSimulationandStatisticalThermodynamicsThijsJ.H.Vlugt,JanP.J.M.vanderEerden,MarjoleinDijkstra,BerendSmit,DaanFrenk
6、elavailablefromhttp://www.phys.uu.nl/∼vlugt/imsstISBN:978-90-9024432-7Delft,TheNetherlands,2008ContentsPrefaceviiIStatisticalThermodynamics11ProbabilityofStatesinIsolatedSystems31.1IsolatedSystems......................................31.2HarmonicOscillators...........
7、........................41.3TheIdealGas.......................................61.4EntropyandtheMostProbableDistribution.....................81.4.1BoltzmannDistributioncorrespondstoaMaximuminlnW(N)......111.5TheTemperatureofaDistribution...........................132Sy
8、stemsatConstantTemperature152.1BoltzmannProbabilityintheCanonicalEnsemble..................152.2ThermodynamicVariablesFollow
