SPC-SPC-E和TIP3P模型水的结构和性质

SPC、SPC/ETIP3P*121．5500252．330000SPC、SPC/ETIP3P、。gr。O561．1O561．2A1002－6886201104－0092－03StructuresandPropertiesofSPCSPC/ETIP3PWaterTANRongriSHAOJianqunAbstractThethermodynamicpropertiesofSPCSPC/EandTIP3Pwaterincludingdensityandself－diffusioncoefficientarestudiedusingmoleculardynamicssimulations．TheradialdistributionfunctionscalculatedindicatethattheRDFsofthethreewatersarealmostidentical．InadditionthefirstpeakoftheRDFsbecomeshigherandhigherwiththetemperaturedecreasing．Itsuggeststhatthestructuresofwatermoleculesaremorepronouncedandtheactionofthehydrogenbondgetsstrongerandstrongerwhichcausesthepo-larityofwatermoleculesincreasing．Keywordswatermodelthermodynamicpropertiesmoleculardynamicssimulations0X1、23。。。AbinitioMCYSPCsimplepointcharge4、SPC/Eextendedsimplepointcharge5、TIP3Ptransferableintermolecularpotential3points6、TIP4P7TIP5P8。、SPCTIP3P。TIP3PH－O－H104．52°109．47°。。、DNA。SPC5．22kJ/molSPC/E5。H－O－HTIP4P7OPLS。TIP5PH－O。4－9。。SPC、SPC/ETIP3P、。。1MDMDLennard－JonesLJ。5mn=4εmnσmnr()mn12－σmnr()mn[]6+qmqn4πε0rmn1εmn、σmnLJrmnqm、qnε0。SPC、SPC/ETIP3P1。rO－H、θH－O－HO－H、H－O－HqO、qH、ε、σLJ。STFCDL_POLY10。256。358K93K。20K1．0fs·29·2011410．0A。EWARD11。SHAKE12。1atm、NPT2ns0．01%。NVT4ns100fs800ps。1SPC、SPC/ETIP3PrO－HAθH－O－H°qOeqHeε10－6kJ·mol－1σASPC1．000109．47－0．820．410．65023．1656SPC/E1．000109．47－0．84760．42380．65073．166TIP3P0．9572104．52－0．8340．4170．63673．150722.1SPC、SPC/ETIP3P93－358K1。。Kell131atmT=277Kρ=0．9999g/cm3．T=298KSPCρ=1.0041g/cm3Mahoney8TIP3Pρ=1．0024g/cm3ρ=0．9970g/cm30．71%0．54%．Mahoney。298KSPC。SPC/ESPC。2.2t。MSD=r2t=1N∑Ni=1rit－ri0[]22Nrit－ri0it。D。14r2t=2dDt3dd=3D=16tlimt→∞1N∑Ni=1rit－ri02=16ddtr2t42。SPC、SPC/ETIP3PD213KD。。298KSPCD=2．31×10－9m2/sPrice32．30×10－9m2/s。SPC/E、TIP3P0．91×10－9m2/s3．29×10－9m2/s。Mark15SPC、SPC/ETIP3PD2．76×10－9m2/s4．20×10－9m2/s5.65×10－9m2/s。SPC/E。SPCTIP3PSPC。2.3。3298Kgr。SPC/ETIP3Pgr24。3aSPC、SPC/E、TIP3PgOOr2．85A、2．75A、2．77ATIP3P。14r=2．75AgOOrSPC/EgOOr。gOOrMark15SPCgOOr·39·5%。3bSPC、SPC/E、TIP3PgOHr1．85A、1．65A、1．75ATIP3P1．76A。MarkSPC/ETIP3PgOHrSPCMark。gOHr3．25A。gHHrSPC/Er=2．35AgHHrMark3c。TIP3PMark。gr。SPCgr4。3SPC、SPC/ETIP3P、。。298KSPCρ=1．0041g/cm3SPCD=2．31×10－9m2/s。grSPC/ETIP3P。gr。1CorongiuGClementiE．LiquidWaterwithanAbInitioPotentialX－rayandNeutronScatteringfrom238Kto368K．J．Chem．Phys．1992972030-20382NeilsonGWandEnderbyJE．AqueousSolutionsandNeutronScattering．J．Phys．Chem．199610041317-13223PriceWSIdeHandArataY．Self－DiffusionofSupercooledWa-terto238KUsingPGSENMRDiffusionMeasurements．J．Phys．Chem．A1999103448-4504BerendsenHJCPostmaJPMandGunsterenWFVetat．．In-teractionModelsforWaterinRelationtoProteinHydrationInIn-termolecularForceseditedbyB．Pullmann．DordrechtD．ReidelPublishingCompany1981pp331-3425BerendsenHJCGrigeraJRandStraatsmaTP．TheMissingTerminEffectivePairPotentials．J．Phys．Chem1987916269-62716JorgensenWLMaduraJDandImpeyRWetal．．ComparisonofSimplePotentialFunctionsforSimulatingLiquidWater．J．Chem．Phys．198379926-9357HornHWSwopeWCandPiteraJW．DevelopmentofanIm-provedFour－siteWaterModelforBiomolecularSimulationsTIP4P－Ew．J．Chem．Phys．20041209665-96788MahoneyMWJorgensenWL．Afive-siteModelforLiquidWaterandtheReproductionoftheDensityAnomalybyRigidNonpolariz-ablePotentialFunctions．J．Chem．Phys．20001128910-89229VegaCAbascalJLFandCondeMM．WhatIceCanTeachusWaterInteractionsaCriticalComparisonofthePerformanceofDif-ferentWaterModels．FaradayDiscuss．2009141251-27610TodorovITSmithWTrachenkoKandDoveMT．DL_POLY_3NewDimensionsinMolecularDynamicsSimulationsViaMassiveParallelism．J．Mater．Chem．2006161611-161811EssmannUPereraLandBerkowitzMLetal．．ASmoothParti-cleMeshEwaldMethod．J．Chem．Phys．1995103198577-859312MiyamotoSandKollmanPA．SettleAnAnalyticalVersionoftheSHAKEandRATTLEAlgorithmforRigidWaterModels．J．Com-put．Chem．1992138952-96213KellGS．DensityThermalExpansivityandCompressibilityofLiquidWaterfrom0℃to150℃CorrelationsandTablesforAtmos-phericPressureandSaturationReviewedandExpressedon1968TemperatureScale．J．Chem．Eng．Data197520197-10514AllenMPandTildesleyDJ．ComputerSimulationofLiquidsLsted．LondonClarendonPressOxford198715MarkPandNilssonL．StructureandDynamicsofTIP3PSPCandSPC/EWaterModelsat298K．J．Phys．Chem．A20011059954-996016SoperAKBruniFandRicciMA．Site-sitePairCorrelationFunctionsofWaterfrom25to400℃RevisedAnalysisofNewandOldDiffractionData．J．Chem．Phys．1997106247-2511047022J20102141。1977－。2011－3－15·49·20114