Aspen中NIST使用方法

可编辑可编辑------------------------------------------------------------------------------可编辑---------------------------------------NISTThermoDataEngineUsethisdialogboxtoestimatepurecomponentparametersusingtheNISTThermoDataEngine(TDE),orretrievebinaryparametersfromNIST.Ifatleasttwocomponentsaredefined,youcanchooseatthetoptoevaluateeitherpurepropertiesorbinarymixtureproperties.Ifyouchoosedatabankcomponent(s)orone(s)whichhavealreadyhadtheirstructuralformulaspecified,youcanclickEvaluateNowtorunTDEtoestimatepropertiesimmediately.Ifyouchooseauser-definedcomponent,youcanclickEnterAdditionalDatatoopentheUser-DefinedComponentWizardforthatcomponent.Onceyouhavespecifiedthestructuralformulaandoptionaladditionaldata,youwillbeabletorunTDEfromwithinthewizard.TDEtakesafewminutestorun.Whenitfinishesrunning,theTDEPureResultsorTDEBinaryResultswindowwillappearwiththeresultsoftheestimation.SeeAlsoHYPERLINK"apr-ug2.chm::/html/Using_the_NIST_Thermo_Data_Engine_(TDE).htm"UsingtheNISTThermoDataEngine(TDE)HYPERLINK"mk:@MSITStore:C:\\PROGRA~1\\ASPENT~1\\APRSYS~1.4\\GUI\\XEQ\\cmpnts.chm::/html/user_definedcomponentwizard.htm"User-DefinedComponentWizard UsingtheNISTThermoDataEngine(TDE)YoucanusetheThermoDataEngine(TDE)fromtheNationalInstituteofStandardsandTechnology(NIST)toestimatepropertyparametersforanycomponentorpairofcomponentsgivenoneofthefollowingforeachcomponent:CASnumberMolecularstructure.TDEcanonlyusemolecularstructuresavedinanMDLfile(*.mol)orspecifiedusingthedrawingtoolintheUserDefinedComponentWizard.Itcannotusemolecularstructurespecifiedbyatomandconnectivity.可编辑可编辑------------------------------------------------------------------------------可编辑---------------------------------------Note:OnlyMDLfilesofversionV2000aresupported.TheversionV3000files,sometimescalledExtendedMDLfiles,arenotsupported.TDEhasavarietyofgroupcontributionmethodsavailabletoestimatepurecomponentpropertyparametersbasedonmolecularstructure.BasedonTDE'slargedatabaseofexperimentaldata,thesemethodshavebeenrankedforaccuracyfordifferentcompoundclasses.Foreachpurecomponentparameterestimated,thebestmethodforwhichdataisavailableisautomaticallyselected.TorunTDE:Specifythecomponent(s)ontheComponents|Specifications|Selectionsheet.OntheHometaboftheribbon,intheDataSourcegroup,clickNIST.TheNISTThermoDataEnginedialogboxappears.ChoosePureorBinarymixture.Selectthecomponentfromthelistinthedialogbox.Forbinarymixturepropertiesselectacomponentfromthesecondlistaswell.IftheCASnumberormolecularstructureisspecifiedforeachcomponent,thentheEvaluateNowbutton(forpurecomponentproperties)orRetrieveDatabutton(forbinarymixtureproperties)isenabled.Clickittoestimatepropertyparameters.ORForpurecomponentparameters,ifneitherCASnumbernormolecularstructureisspecified,clickEnterAdditionalData.TheUserDefinedComponentWizardappears,allowingyoutospecifythemolecularstructureandoptionallyotherdataaboutthecomponent.YouwillbegiventheoptiontorunTDEtoestimateparametersafterspecifyingdata.ThefollowingdatacanbesenttoTDE:VaporpressuredataLiquiddensityIdealgasheatcapacityNormalboilingpointMolecularstructure(ifspecifiedusingaversionV2000MDLfileorusingthedrawingtoolintheUserDefinedComponentWizard)Note:TDEtakesacoupleminutestorunonatypicalcomputer.可编辑可编辑------------------------------------------------------------------------------可编辑---------------------------------------WhenTDEisfinished,theresultswillappearintheTDEPurewindowortheTDEBinarywindow.SeeAlsoHYPERLINK"mk:@MSITStore:C:\\PROGRA~1\\ASPENT~1\\APRSYS~1.4\\GUI\\XEQ\\apr-ug2.chm::/html/About_the_NIST_ThermoData_Engine_(TDE).htm"AbouttheNISTThermoDataEngine(TDE)HYPERLINK"cmpnts.chm::/html/user_definedcomponentwizard.htm"UserDefinedComponentWizardHYPERLINK"mk:@MSITStore:C:\\PROGRA~1\\ASPENT~1\\APRSYS~1.4\\GUI\\XEQ\\apr-ug2.chm::/html/NIST_TDE_Data_Evaluation.htm"NISTTDEDataEvaluationMethodologyHYPERLINK"mk:@MSITStore:C:\\PROGRA~1\\ASPENT~1\\APRSYS~1.4\\GUI\\XEQ\\apr-ug2.chm::/html/NIST_TDE_vs._NIST-TRC_Databank.htm"NISTTDEvs.NIST-TRCDatabankHYPERLINK"mk:@MSITStore:C:\\PROGRA~1\\ASPENT~1\\APRSYS~1.4\\GUI\\XEQ\\apr-ug2.chm::/html/Using_TDE_Results.htm"UsingTDEResults AbouttheNISTThermoDataEngine(TDE)TheThermoDataEngine(TDE)isathermodynamicdatacorrelation,evaluation,andpredictiontoolprovidedwithAspenPlusandAspenPropertiesthroughalong-termcollaborationagreementwiththeNationalInstituteofStandardsandTechnology(NIST).ThepurposeoftheThermoDataEnginesoftwareistoprovidecriticallyevaluatedthermodynamicandtransportpropertydatabasedontheprinciplesofdynamicdataevaluation.Criticalevaluationisbasedon:PublishedexperimentaldatastoredinaprogramdatabasePredictedvaluesbasedonmolecularstructureandcorresponding-statesmethodsUsersupplieddata,ifanyTheprimaryfocusofthecurrentversionispureorganiccompoundscomprisedoftheelements:C,H,N,O,F,Cl,Br,I,S,andP.TheprinciplesuponwhichtheThermoDataEnginesoftwarearebasedarefullydiscussedintwoarticles.HYPERLINK"mk:@MSITStore:C:\\PROGRA~1\\ASPENT~1\\APRSYS~1.4\\GUI\\XEQ\\apr-ug2.chm::/html/About_the_NIST_ThermoData_Engine_(TDE).htm"\l"ref1"1,HYPERLINK"mk:@MSITStore:C:\\PROGRA~1\\ASPENT~1\\APRSYS~1.4\\GUI\\XEQ\\apr-ug2.chm::/html/About_the_NIST_ThermoData_Engine_(TDE).htm"\l"ref2"2ThefirstarticledescribesthefoundationsofTDEwhiletheseconddescribestheextensionofTDEfordynamicequation-of-stateevaluationandonlineupdating.OnlineupdatingisnotavailableinAspenPlus.可编辑可编辑------------------------------------------------------------------------------可编辑---------------------------------------ThermoDataEngineisthefirstsoftwarefullyimplementingallmajorprinciplesoftheconceptofdynamicHYPERLINK"mk:@MSITStore:C:\\PROGRA~1\\ASPENT~1\\APRSYS~1.4\\GUI\\XEQ\\apr-ug2.chm::/html/NIST_TDE_Data_Evaluation.htm"dataevaluationformulatedatNISTThermodynamicResearchCenter(TRC).Thisconceptrequiresthedevelopmentoflargeelectronicdatabasescapableofstoringessentiallyallrawexperimentaldataknowntodatewithdetaileddescriptionsofrelevantmetadataanduncertainties.Thecombinationofthesedatabaseswithexpertsoftwaredesignedprimarilytogeneraterecommendeddatabasedonavailablerawexperimentaldataandtheiruncertaintiesleadstothepossibilityofproducingdatacompilationsautomaticallytoorder,formingadynamicdatainfrastructure.TheNISTTRCSOURCEdataarchivalsystemcurrentlycontainingmorethan3millionexperimentaldatapointsisusedinconjunctionwithThermoDataEngineasacomprehensivestoragefacilityforexperimentalthermophysicalandthermochemicalpropertydata. TheSOURCEdatabaseiscontinuallyupdatedandisthesourcefortheexperimentaldatabaseusedwithTDE.TheThermoDataEnginesoftwareincorporatesallmajorstagesoftheconceptimplementation,includingdataretrieval,grouping,normalization,sorting,consistencyenforcement,fitting,andprediction.TheThermoDataEngineemphasizesenforcementofconsistencybetweenrelatedproperties(includingthoseobtainedfrompredictions),andincorporatesalargevarietyofmodelsforfittingproperties.PredictedvaluesareprovidedusingthefollowingsetofPredictionMethodsTheexperimentaldatabasecontainingrawpropertydataforaverylargenumberofcomponents(over17,000compounds)isincludedautomaticallywithAspenPlus/AspenProperties. ResultsoftheTDEevaluations–modelparameters–canbesavedtotheAspenPlussimulationandusedinprocesscalculations. ExperimentaldatacanalsobesavedtothesimulationandusedwiththeAspenPlusDataRegressionSystem,ifneeded,forexample,tofitotherpropertymodels,ortofitdataoverlimitedtemperaturerangesthatcorrespondtotheprocessconditionsofinterest.Note:AspenTechhasprovidedtheregressionresultsformuchofthisdataintheNIST-TRCdatabank.YoucanusethisdatabanktogainmostoftheadvantageofNISTwithoutspendingthetimetorunTDEdynamically.Themodelslinkedbelow(usedinmanypropertymethods)provideaccesstothesepropertieswhentheNIST-TRCdatabankisused.SeeHYPERLINK"mk:@MSITStore:C:\\PROGRA~1\\ASPENT~1\\APRSYS~1.4\\GUI\\XEQ\\apr-ug2.chm::/html/NIST_TDE_vs._NIST-TRC_Databank.htm"NISTTDEvs.NIST-TRCDatabankformoreinformation.Note:NISTTDEisacomplementarytechnologyoftheexistingPropertyEstimationSystemofAspenPlus. Thetwofeaturesworkindependentlyofeachotherandwillco-exist. However,weanticipatethatTDEwillcontinuetobeenhancedwithadditionalrawdataandneworimprovedestimationmethodsandwillbeusedinpreferencetothePropertyEstimationSysteminthefuture.可编辑可编辑------------------------------------------------------------------------------可编辑---------------------------------------TheAspenPlus-TDEinterfacecoversthefollowingpropertiesofpuremolecularcompounds.Mostofthemcanbeestimatedfornewcompoundsbasedonmolecularstructure,usingthemethodslistedbelow.Wheremultiplemethodsarelistedforaproperty,theyarerankedforaccuracyforeachcompoundclassbasedonthedataintheexperimentaldatabase,andthehighest-rankedoneforthegivenstructureisautomaticallyselected.Single-ValuedPropertiesPropertyGroupContributionMethodsNormalBoilingPoint,KJobackHYPERLINK"mk:@MSITStore:C:\\PROGRA~1\\ASPENT~1\\APRSYS~1.4\\GUI\\XEQ\\apr-ug2.chm::/html/About_the_NIST_ThermoData_Engine_(TDE).htm"\l"ref3"3,Constantinou-GaniHYPERLINK"mk:@MSITStore:C:\\PROGRA~1\\ASPENT~1\\APRSYS~1.4\\GUI\\XEQ\\apr-ug2.chm::/html/About_the_NIST_ThermoData_Engine_(TDE).htm"\l"ref4"4,Marrero-PardilloHYPERLINK"mk:@MSITStore:C:\\PROGRA~1\\ASPENT~1\\APRSYS~1.4\\GUI\\XEQ\\apr-ug2.chm::/html/About_the_NIST_ThermoData_Engine_(TDE).htm"\l"ref5"5CriticalTemperature,KJobackHYPERLINK"mk:@MSITStore:C:\\PROGRA~1\\ASPENT~1\\APRSYS~1.4\\GUI\\XEQ\\apr-ug2.chm::/html/About_the_NIST_ThermoData_Engine_(TDE).htm"\l"ref3"3,Constantinou-GaniHYPERLINK"mk:@MSITStore:C:\\PROGRA~1\\ASPENT~1\\APRSYS~1.4\\GUI\\XEQ\\apr-ug2.chm::/html/About_the_NIST_ThermoData_Engine_(TDE).htm"\l"ref4"4,Marrero-PardilloHYPERLINK"mk:@MSITStore:C:\\PROGRA~1\\ASPENT~1\\APRSYS~1.4\\GUI\\XEQ\\apr-ug2.chm::/html/About_the_NIST_ThermoData_Engine_(TDE).htm"\l"ref5"5,Wilson-JaspersonHYPERLINK"mk:@MSITStore:C:\\PROGRA~1\\ASPENT~1\\APRSYS~1.4\\GUI\\XEQ\\apr-ug2.chm::/html/About_the_NIST_ThermoData_Engine_(TDE).htm"\l"ref6"6CriticalPressure,kPaJobackHYPERLINK"mk:@MSITStore:C:\\PROGRA~1\\ASPENT~1\\APRSYS~1.4\\GUI\\XEQ\\apr-ug2.chm::/html/About_the_NIST_ThermoData_Engine_(TDE).htm"\l"ref3"3,Constantinou-GaniHYPERLINK"mk:@MSITStore:C:\\PROGRA~1\\ASPENT~1\\APRSYS~1.4\\GUI\\XEQ\\apr-ug2.chm::/html/About_the_NIST_ThermoData_Engine_(TDE).htm"\l"ref4"4,Marrero-PardilloHYPERLINK"mk:@MSITStore:C:\\PROGRA~1\\ASPENT~1\\APRSYS~1.4\\GUI\\XEQ\\apr-ug2.chm::/html/About_the_NIST_ThermoData_Engine_(TDE).htm"\l"ref5"5,Wilson-JaspersonHYPERLINK"mk:@MSITStore:C:\\PROGRA~1\\ASPENT~1\\APRSYS~1.4\\GUI\\XEQ\\apr-ug2.chm::/html/About_the_NIST_ThermoData_Engine_(TDE).htm"\l"ref6"6CriticalDensity,kgm-3JobackHYPERLINK"mk:@MSITStore:C:\\PROGRA~1\\ASPENT~1\\APRSYS~1.4\\GUI\\XEQ\\apr-ug2.chm::/html/About_the_NIST_ThermoData_Engine_(TDE).htm"\l"ref3"3,Constantinou-GaniHYPERLINK"mk:@MSITStore:C:\\PROGRA~1\\ASPENT~1\\APRSYS~1.4\\GUI\\XEQ\\apr-ug2.chm::/html/About_the_NIST_ThermoData_Engine_(TDE).htm"\l"ref4"4,Marrero-PardilloHYPERLINK"mk:@MSITStore:C:\\PROGRA~1\\ASPENT~1\\APRSYS~1.4\\GUI\\XEQ\\apr-ug2.chm::/html/About_the_NIST_ThermoData_Engine_(TDE).htm"\l"ref5"5Triple-pointTemperature,K(crystal-liquid-gastypetransitions)N/AEnthalpyofformation,kJmol-1BensonHYPERLINK"mk:@MSITStore:C:\\PROGRA~1\\ASPENT~1\\APRSYS~1.4\\GUI\\XEQ\\apr-ug2.chm::/html/About_the_NIST_ThermoData_Engine_(TDE).htm"\l"ref10"10(idealgas),N/A(solid)Gibbsfreeenergyofformation,kJmol-1BensonHYPERLINK"mk:@MSITStore:C:\\PROGRA~1\\ASPENT~1\\APRSYS~1.4\\GUI\\XEQ\\apr-ug2.chm::/html/About_the_NIST_ThermoData_Engine_(TDE).htm"\l"ref10"10(idealgas),N/A(solid)Temperature-DependentPropertiesPropertyCorrespondingStatesMethodsHYPERLINK"ref2.chm::/html/extendedantoine_wagner_ik_cape.htm"VaporPressure,kPaAmbrose-WaltonHYPERLINK"mk:@MSITStore:C:\\PROGRA~1\\ASPENT~1\\APRSYS~1.4\\GUI\\XEQ\\apr-ug2.chm::/html/About_the_NIST_ThermoData_Engine_(TDE).htm"\l"ref7"7Density(HYPERLINK"ref2.chm::/html/rackett_dippr_ik_capepurecomponentliquidvolume.htm"saturatedliquidandgas),kgm-3ModifiedRackettHYPERLINK"mk:@MSITStore:C:\\PROGRA~1\\ASPENT~1\\APRSYS~1.4\\GUI\\XEQ\\apr-ug2.chm::/html/About_the_NIST_ThermoData_Engine_(TDE).htm"\l"ref8"8,RiedelHYPERLINK"mk:@MSITStore:C:\\PROGRA~1\\ASPENT~1\\APRSYS~1.4\\GUI\\XEQ\\apr-ug2.chm::/html/About_the_NIST_ThermoData_Engine_(TDE).htm"\l"ref9"9(liquid),N/A(gas)HYPERLINK"ref2.chm::/html/nist_tde_watson_heat_of_vaporization_equation.htm"EnthalpyofVaporization,kJmol-1N/AHeatCapacity(HYPERLINK"ref2.chm::/html/nist_liquid_heat_capacity.htm"saturatedliquidandgas),JK-1mol-1ModifiedBondiHYPERLINK"mk:@MSITStore:C:\\PROGRA~1\\ASPENT~1\\APRSYS~1.4\\GUI\\XEQ\\apr-ug2.chm::/html/About_the_NIST_ThermoData_Engine_(TDE).htm"\l"ref10"10(liquid),N/A(gas)可编辑可编辑------------------------------------------------------------------------------可编辑---------------------------------------HYPERLINK"ref2.chm::/html/hakim_steinberg_stiel_dippr_ik_cape.htm"SurfaceTension,N/mN/AHYPERLINK"ref2.chm::/html/andrade_dippr_ik_capeliquidviscosity.htm"Viscosity(saturatedliquid),PasSastri-RaoHYPERLINK"mk:@MSITStore:C:\\PROGRA~1\\ASPENT~1\\APRSYS~1.4\\GUI\\XEQ\\apr-ug2.chm::/html/About_the_NIST_ThermoData_Engine_(TDE).htm"\l"ref11"11(combinedcorrespondingstates&groupcontributionmethod)HYPERLINK"ref2.chm::/html/sato_riedel_dippr_ik_capeliquidthermalconductivity.htm"ThermalConductivity(saturatedliquid),Wm-1K-1Chung-1984HYPERLINK"mk:@MSITStore:C:\\PROGRA~1\\ASPENT~1\\APRSYS~1.4\\GUI\\XEQ\\apr-ug2.chm::/html/About_the_NIST_ThermoData_Engine_(TDE).htm"\l"ref12"12HYPERLINK"ref2.chm::/html/idealgasheatcapacity_dippr.htm"Ideal-GasHeatCapacity,JK-1mol-1JobackHYPERLINK"mk:@MSITStore:C:\\PROGRA~1\\ASPENT~1\\APRSYS~1.4\\GUI\\XEQ\\apr-ug2.chm::/html/About_the_NIST_ThermoData_Engine_(TDE).htm"\l"ref3"3 HYPERLINK"ref2.chm::/html/chapman_enskog_brokaw_dippr_ik_cape.htm"Viscosity(gas),PasLucasHYPERLINK"mk:@MSITStore:C:\\PROGRA~1\\ASPENT~1\\APRSYS~1.4\\GUI\\XEQ\\apr-ug2.chm::/html/About_the_NIST_ThermoData_Engine_(TDE).htm"\l"ref13"13HYPERLINK"ref2.chm::/html/stiel_thodos_dippr_ik_capevaporthermalconductivity.htm"ThermalConductivity(gas),Wm-1K-1Chung-1984HYPERLINK"mk:@MSITStore:C:\\PROGRA~1\\ASPENT~1\\APRSYS~1.4\\GUI\\XEQ\\apr-ug2.chm::/html/About_the_NIST_ThermoData_Engine_(TDE).htm"\l"ref14"14ReferencesThermoDataEngine(TDE):SoftwareImplementationoftheDynamicDataEvaluationConcept,J.Chem.Inf.Model.,45(4),816-838,2005.HYPERLINK"http://trc.nist.gov/TDEarticle.pdf"http://trc.nist.gov/TDEarticle.pdfThermoDataEngine(TDE):SoftwareImplementationoftheDynamicDataEvaluationConcept.2.EquationsofStateonDemandandDynamicUpdatesovertheWeb,J.Chem.Inf.Model.,47,1713-1754,2007.HYPERLINK"http://trc.nist.gov/TDEarticle2.pdf"http://trc.nist.gov/TDEarticle2.pdfK.G.Joback,R.C.Reid.EstimationofPure-ComponentPropertiesfromGroup-Contributions.Chem.Eng.Comm.1987,57,233-243.L.Constantinou,R.Gani.NewGroup-ContributionMethodforEstimatingPropertiesofPureCompounds.AIChEJ.1994,40,1697-1710.J.Marrero-Morejon,E.Pardillo-Fontdevila.EstimationofPureCompoundPropertiesUsingGroup-InteractionContributions.AIChEJ.1999,45,615-621.G.M.Wilson,L.V.Jasperson.CriticalConstantsTc,Pc.EstimationBasedonZero,First,Second-OrderMethods.AIChEMeeting,NewOrleans,LA,1996.D.Ambrose,J.Walton.Vapor-PressuresuptoTheirCritical-TemperaturesofNormalAlkanesandAlkanols.PureAppl.Chem.1989,61,1395-1403.T.Yamada,R.D.Gunn.SaturatedLiquidMolarVolumes.TheRackettEquation.J.Chem.Eng.Data1973,18,234-236.L.Riedel.Chem.-Ing.-Tech.1954,26,259-264.Asmodifiedin:J.L.Hales,R.Townsend.J.Chem.Thermodyn.1972,4,763-772.B.E.Poling,J.M.Prausnitz,J.P.O'Connell.ThePropertiesofGasesandLiquids,5thed.;McGraw-Hill:NewYork,2001.S.R.S.Sastri,K.K.Rao.ANewGroupContributionMethodforPredictingViscosityofOrganicLiquids.Chem.Eng.J.Bio.Eng.J.1992,50,9-25.可编辑可编辑------------------------------------------------------------------------------可编辑---------------------------------------T.H.Chung,M.Ajlan,L.L.Lee,K.E.Starling,GeneralizedMultiparameterCorrelationforNonpolarandPolarFluidTransport-Properties.Ind.Eng.Chem.Res.1988,27,671-679.B.E.Poling,J.M.Prausnitz,J.P.O'Connell.ThepropertiesofGasesandLiquids,5thed.;McGraw-Hill:NewYork,2001(page9.9forlow-pressuregasandpage9.35Lucasmodelforhigh-pressure).T.H.Chung,L.L.Lee,K.E.Starling.ApplicationsofKineticGasTheoriesandMultiparameterCorrelationforPredictionofDiluteGasViscosityandThermal-Conductivity.Ind.Eng.Chem.Fund.1984,23,8-13.SeeAlsoHYPERLINK"mk:@MSITStore:C:\\PROGRA~1\\ASPENT~1\\APRSYS~1.4\\GUI\\XEQ\\apr-ug2.chm::/html/NIST_TDE_vs._NIST-TRC_Databank.htm"NISTTDEvs.NIST-TRCDatabankHYPERLINK"mk:@MSITStore:C:\\PROGRA~1\\ASPENT~1\\APRSYS~1.4\\GUI\\XEQ\\apr-ug2.chm::/html/Using_the_NIST_Thermo_Data_Engine_(TDE).htm"UsingtheNISTThermoDataEngineHYPERLINK"mk:@MSITStore:C:\\PROGRA~1\\ASPENT~1\\APRSYS~1.4\\GUI\\XEQ\\apr-ug2.chm::/html/NIST_TDE_Data_Evaluation.htm"NISTTDEDataEvaluation  NISTTDEDataEvaluationMethodologyTheNISTThermoDataEngine(TDE)usesdynamicdataevaluationtodeterminethedatatobeusedinregressingpropertyparametersfromthecollectedrawexperimentaldatainNIST'sdatabase.Thedataevaluationisbrokenintoseveralphases.Thedataarebrokenintofourblocks:Phasediagram:triplepoint,criticaltemperature,phaseboundarypressureVolumetric:criticaldensity,saturated&singlephasedensity,volumetriccoefficientsEnergetic:energydifferences,energyderivatives,speedofsoundOther:transportproperties,surfacetension,refraction可编辑可编辑------------------------------------------------------------------------------可编辑---------------------------------------Theblocksarefirstprocessedindividually.Thefollowingthermodynamicconsistencytestsareperformedwithinthephasediagram,volumetric,andenergeticdata:Vaporpressuresofphasesmustbeequalattriplepoints,andslope/enthalpychangemustbeconsistentCondensedphaseboundariesmustconvergetothetriplepointGasandliquidsaturationdensitycurvesmustconvergeatthecriticaltemperatureFirstderivativeofsaturateddensitymusttrendtowardinfinityatthecriticaltemperatureSingle-phasedensitiesmustconvergetosaturateddensitiesThen,thevaporpressure,saturateddensity,andenthalpyofvaporizationarecheckedforconsistency,andtheotherdataisprocessed.SeeAlsoHYPERLINK"mk:@MSITStore:C:\\PROGRA~1\\ASPENT~1\\APRSYS~1.4\\GUI\\XEQ\\apr-ug2.chm::/html/About_the_NIST_ThermoData_Engine_(TDE).htm"AbouttheNISTThermoDataEngine(TDE) NISTTDEvs.NIST-TRCDatabankInadditiontotherawpropertydataavailablewithNISTTDE,theAspenPhysicalPropertySystemincludestheHYPERLINK"physprop.chm::/html/nist_trc_databank.htm"NIST-TRCdatabank,whichcontainsparametersregressedwithTDEforcompoundsforwhichasignificantamountofdatawasavailable.NIST-TRCandassociatedpropertymodelsavailableinAspenPlusprovideallthatmostusersneedtousepropertydatafromNISTintheirsimulations.NISTTDEprovidesadditionalcapabilitiesforuserswhoneedthem:YoucanperformdynamicdataevaluationusingtherawpropertydatabasedeliveredwithAspenPhysicalPropertySystem.Youcantracebacktotheoriginaldatasources.YoucansavethedataintoAspenPlustoperformadditionaldataregressionsbeyondthoseautomatedbyTDE,suchasfittingtoadifferentpropertymodelorfittingdataoveradifferenttemperaturerangewhichcorrespondstotheprocessconditionsofinterest.可编辑可编辑------------------------------------------------------------------------------可编辑---------------------------------------Note:TheNIST-TRCdatabankisonlyavailablewhenusingtheAspenPropertiesEnterpriseDatabase.StartinginversionV7.0,AspenPlusandAspenPropertiesareconfiguredtousetheenterprisedatabasewheninstalled. UsingTDEResultsPurecomponentresultsOntheleftsideoftheTDEPureResultswindowunderPropertiesforcomponentIDisalistofthepropertyparametersavailable,withAllatthetop.SelectingAlldisplaysasummaryoftheparameterresults.ForT-dependentparameters,a+isdisplayed;youcanclickthistoopenthedisplayoftheestimatedvaluesforeachelementoftheseparameters.Selectinganyparameterdisplaysdetailsaboutthatparameteronamulti-tabdisplay,includinganyexperimentaldataandestimatedpropertyvalues.Inthedisplayofexperimentaldata,onecolumnindicateswhichdatapointswereusedinregressionandwhichwererejectedasoutliers.WiththeExperimentalData,PredictedValues,orEvaluatedResultstabofa