Aspen中NIST使用方法文档格式.docx

Aspen中NIST使用方法文档格式.docx

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YoucanusetheThermoDataEngine（TDE）fromtheNationalInstituteofStandardsandTechnology（NIST）toestimatepropertyparametersforanycomponentorpairofcomponentsgivenoneofthefollowingforeachcomponent:

∙CASnumber

∙Molecularstructure.TDEcanonlyusemolecularstructuresavedinanMDLfile（*.mol）orspecifiedusingthedrawingtoolintheUserDefinedComponentWizard.Itcannotusemolecularstructurespecifiedbyatomandconnectivity.

Note:

OnlyMDLfilesofversionV2000aresupported.TheversionV3000files,sometimescalledExtendedMDLfiles,arenotsupported.

TDEhasavarietyofgroupcontributionmethodsavailabletoestimatepurecomponentpropertyparametersbasedonmolecularstructure.BasedonTDE'

slargedatabaseofexperimentaldata,thesemethodshavebeenrankedforaccuracyfordifferentcompoundclasses.Foreachpurecomponentparameterestimated,thebestmethodforwhichdataisavailableisautomaticallyselected.

TorunTDE:

1.Specifythecomponent（s）ontheComponents|Specifications|Selectionsheet.

2.OntheHometaboftheribbon,intheDataSourcegroup,clickNIST.TheNISTThermoDataEnginedialogboxappears.

3.ChoosePureorBinarymixture.

4.Selectthecomponentfromthelistinthedialogbox.Forbinarymixturepropertiesselectacomponentfromthesecondlistaswell.

5.IftheCASnumberormolecularstructureisspecifiedforeachcomponent,thentheEvaluateNowbutton（forpurecomponentproperties）orRetrieveDatabutton（forbinarymixtureproperties）isenabled.Clickittoestimatepropertyparameters.

OR

Forpurecomponentparameters,ifneitherCASnumbernormolecularstructureisspecified,clickEnterAdditionalData.TheUserDefinedComponentWizardappears,allowingyoutospecifythemolecularstructureandoptionallyotherdataaboutthecomponent.YouwillbegiventheoptiontorunTDEtoestimateparametersafterspecifyingdata.

ThefollowingdatacanbesenttoTDE:

∙Vaporpressuredata

∙Liquiddensity

∙Idealgasheatcapacity

∙Normalboilingpoint

∙Molecularstructure（ifspecifiedusingaversionV2000MDLfileorusingthedrawingtoolintheUserDefinedComponentWizard）

TDEtakesacoupleminutestorunonatypicalcomputer.

6.WhenTDEisfinished,theresultswillappearintheTDEPurewindowortheTDEBinarywindow.

AbouttheNISTThermoDataEngine（TDE）

UserDefinedComponentWizard

NISTTDEDataEvaluationMethodology

NISTTDEvs.NIST-TRCDatabank

UsingTDEResults

TheThermoDataEngine（TDE）isathermodynamicdatacorrelation,evaluation,andpredictiontoolprovidedwithAspenPlusandAspenPropertiesthroughalong-termcollaborationagreementwiththeNationalInstituteofStandardsandTechnology（NIST）.

ThepurposeoftheThermoDataEnginesoftwareistoprovidecriticallyevaluatedthermodynamicandtransportpropertydatabasedontheprinciplesofdynamicdataevaluation.

Criticalevaluationisbasedon:

∙Publishedexperimentaldatastoredinaprogramdatabase

∙Predictedvaluesbasedonmolecularstructureandcorresponding-statesmethods

∙Usersupplieddata,ifany

Theprimaryfocusofthecurrentversionispureorganiccompoundscomprisedoftheelements:

C,H,N,O,F,Cl,Br,I,S,andP.TheprinciplesuponwhichtheThermoDataEnginesoftwarearebasedarefullydiscussedintwoarticles.1,2ThefirstarticledescribesthefoundationsofTDEwhiletheseconddescribestheextensionofTDEfordynamicequation-of-stateevaluationandonlineupdating.OnlineupdatingisnotavailableinAspenPlus.

ThermoDataEngineisthefirstsoftwarefullyimplementingallmajorprinciplesoftheconceptofdynamicdataevaluationformulatedatNISTThermodynamicResearchCenter（TRC）.Thisconceptrequiresthedevelopmentoflargeelectronicdatabasescapableofstoringessentiallyallrawexperimentaldataknowntodatewithdetaileddescriptionsofrelevantmetadataanduncertainties.Thecombinationofthesedatabaseswithexpertsoftwaredesignedprimarilytogeneraterecommendeddatabasedonavailablerawexperimentaldataandtheiruncertaintiesleadstothepossibilityofproducingdatacompilationsautomaticallytoorder,formingadynamicdatainfrastructure.TheNISTTRCSOURCEdataarchivalsystemcurrentlycontainingmorethan3millionexperimentaldatapointsisusedinconjunctionwithThermoDataEngineasacomprehensivestoragefacilityforexperimentalthermophysicalandthermochemicalpropertydata. 

TheSOURCEdatabaseiscontinuallyupdatedandisthesourcefortheexperimentaldatabaseusedwithTDE.

TheThermoDataEnginesoftwareincorporatesallmajorstagesoftheconceptimplementation,includingdataretrieval,grouping,normalization,sorting,consistencyenforcement,fitting,andprediction.TheThermoDataEngineemphasizesenforcementofconsistencybetweenrelatedproperties（includingthoseobtainedfrompredictions）,andincorporatesalargevarietyofmodelsforfittingproperties.PredictedvaluesareprovidedusingthefollowingsetofPredictionMethods

Theexperimentaldatabasecontainingrawpropertydataforaverylargenumberofcomponents（over17,000compounds）isincludedautomaticallywithAspenPlus/AspenProperties. 

ResultsoftheTDEevaluations–modelparameters–canbesavedtotheAspenPlussimulationandusedinprocesscalculations. 

ExperimentaldatacanalsobesavedtothesimulationandusedwiththeAspenPlusDataRegressionSystem,ifneeded,forexample,tofitotherpropertymodels,ortofitdataoverlimitedtemperaturerangesthatcorrespondtotheprocessconditionsofinterest.

AspenTechhasprovidedtheregressionresultsformuchofthisdataintheNIST-TRCdatabank.YoucanusethisdatabanktogainmostoftheadvantageofNISTwithoutspendingthetimetorunTDEdynamically.Themodelslinkedbelow（usedinmanypropertymethods）provideaccesstothesepropertieswhentheNIST-TRCdatabankisused.SeeNISTTDEvs.NIST-TRCDatabankformoreinformation.

NISTTDEisacomplementarytechnologyoftheexistingPropertyEstimationSystemofAspenPlus. 

Thetwofeaturesworkindependentlyofeachotherandwillco-exist. 

However,weanticipatethatTDEwillcontinuetobeenhancedwithadditionalrawdataandneworimprovedestimationmethodsandwillbeusedinpreferencetothePropertyEstimationSysteminthefuture.

TheAspenPlus-TDEinterfacecoversthefollowingpropertiesofpuremolecularcompounds.Mostofthemcanbeestimatedfornewcompoundsbasedonmolecularstructure,usingthemethodslistedbelow.Wheremultiplemethodsarelistedforaproperty,theyarerankedforaccuracyforeachcompoundclassbasedonthedataintheexperimentaldatabase,andthehighest-rankedoneforthegivenstructureisautomaticallyselected.

Single-ValuedProperties

Property

GroupContributionMethods

NormalBoilingPoint,K

Joback3,Constantinou-Gani4,Marrero-Pardillo5

CriticalTemperature,K

Joback3,Constantinou-Gani4,Marrero-Pardillo5,Wilson-Jasperson6

CriticalPressure,kPa

CriticalDensity,kgm-3

Triple-pointTemperature,K（crystal-liquid-gastypetransitions）

N/A

Enthalpyofformation,kJmol-1

Benson10（idealgas）,N/A（solid）

Gibbsfreeenergyofformation,kJmol-1

Temperature-DependentProperties

CorrespondingStatesMethods

VaporPressure,kPa

Ambrose-Walton7

Density（saturatedliquidandgas）,kgm-3

ModifiedRackett8,Riedel9（liquid）,N/A（gas）

EnthalpyofVaporization,kJmol-1

HeatCapacity（saturatedliquidandgas）,JK-1mol-1

ModifiedBondi10（liquid）,N/A（gas）

SurfaceTension,N/m

Viscosity（saturatedliquid）,Pas

Sastri-Rao11（combinedcorrespondingstates&

groupcontributionmethod）

ThermalConductivity（saturatedliquid）,Wm-1K-1

Chung-198412

Ideal-GasHeatCapacity,JK-1mol-1

Joback3 

Viscosity（gas）,Pas

Lucas13

ThermalConductivity（gas）,Wm-1K-1

Chung-198414

References

1.ThermoDataEngine（TDE）:

SoftwareImplementationoftheDynamicDataEvaluationConcept,J.Chem.Inf.Model.,45（4）,816-838,2005.http:

//trc.nist.gov/TDEarticle.pdf

2.ThermoDataEngine（TDE）:

SoftwareImplementationoftheDynamicDataEvaluationConcept.2.EquationsofStateonDemandandDynamicUpdatesovertheWeb,J.Chem.Inf.Model.,47,1713-1754,2007.http:

//trc.nist.gov/TDEarticle2.pdf

3.K.G.Joback,R.C.Reid.EstimationofPure-ComponentPropertiesfromGroup-Contributions.Chem.Eng.Comm.1987,57,233-243.

4.L.Constantinou,R.Gani.NewGroup-ContributionMethodforEstimatingPropertiesofPureCompounds.AIChEJ.19