实用教程检查数据库中的化合物热力学数据

TheViewDatamoduleUseViewDatatoexaminestoredcompounddata(H,S,Cp(T),G,etc.)inCompoundtypedatabasesandlistsolutionsandtheirconstituentsinSolutiontypedatabases.TableofcontentsSection1

TableofcontentsSection2

ActivatetheViewDatamoduleSection3

ViewDataofaCompoundDatabase

Section4 Generalinformationonacompound

Phases

and

ReferencesSection5

Heatcapacityexpressions–Cp(T)Section6

DataforH,S,andGfunctionsSection7

AdditionalDataentries

Magnetic

dataandCpexpressionsfor

Fe

Realgas

coefficientsforcarbondioxide

CO2

Volume

data-expansivities,compressivities

andderivativeof

bulkmodulus,Datafor

SiO2(continued)1.1Tableofcontents(continued)Section8

Executingcalculations:TheMenuBar

ThermodynamicDatafor

Cu:TabularOutput Tabularoutputfor

Fe

PlottedCpdatafor

FeSection9

Addingacompounddatabasetothelist

Datain

2ormorecompound

databasesSection10

ViewDataofaSolutionDatabase

ThesolutionphaselistwindowSection11

Addingasolutiondatabasetothelist

Datain2ormoresolutiondatabases.TheViewDatamodule1.2TheViewDatamodule1° ClickonViewDatainthemainFactSagewindow.2ViewDataofaCompoundDatabaseThefollowingtwoslidesshowhowasearchforalistofcompoundsinagivensystemispreparedandexecuted.TheresultinglistofspeciesisshownandthevariousoptionsintheMenubarareindicated.Notethatthesearchcanalsobeforasinglecompoundwithagivenformula.Theappropriateentryformatsareshowninthefirstofthetwoslides.3.0ViewDataofaCompoundDatabasePressureandEnergyunitsCompoundDatabasePossibilitytoaddotherdatabasesinthedatasearch-seeslide18Clickon«OK»toscantheMainFACTpuresubstancedatabaseforallspeciesofCuandOForexample,theelementsCuandO3.1TheMenuBar

UnitsMenu:EnergyPressureSummaryMenu:

AllspeciescontainingCuandOAllspeciescontainingCuAllspeciescontainingOEdit

Menu:File

Menu:Double-clickor«Enter»toviewthecompounddataofCuHelpisprovidedthroughaslideshowpresentation3.2PhasesandReferencesofacompoundThefollowingtwoslidesshowthedisplaywindowwiththebasicinformationonaparticularcompound.Thesubstancenameandthemolecularweightareshown.ThePhasesTabinthedisplaywindowisrelatedtothephasesandthetemperaturerangesforwhichdataareavailable.ThesecondslideshowstheresultwhenclickingontheRefs.Tab.4.0PhasesRetrievalofdataonCufromtheMainFACTpuresubstancesdatabase.Thereare2temperaturerangesforCu(liq)–eachhasitsownCPexpression.Cuhas3phases–S,LandG.3phasesSpeciesname,formulaweightanddensityReferences4.1ReferencesThefullnameofthedatabaseappearsintheStatusBar:[C:\FactWin\FACTDATA\FACTBASE.CDB].

Bibliographicdata4.2Thebasiccompounddata:H298,S298andCpcoefficientsThefollowingslideshowsthebasicdatathatarestoredforanycompoundinadatabase.Theseare:theenthalpyofformationDH298,theentropyS298andthecoefficientsoftheCp-polynomialInmanycasesitisnecessarytousemorethanonesetofcoefficientsofCpinordertodescribetheCp-curvewithsufficientaccuracy.Furthermore,ifacompoundundergoesphasechangeswithincreaseoftemperature,eachnewphasewillhaveatleastonenewCp-polynomial.5.0Heatcapacityexpressions–Cp(T)Notethatthe2ndCpexpressionfortheliquidisconstantattemperaturesover900K.Theheatcapacityexpressionofsolidcopperbetween298Kand1100Kis:Cp(T)=[33.5575315-9.13164780×10-3

T+212626.807T-2+6.86736674×10-6

T2

-2799.24538T-1](J/mol·K)5.1ThebasicdataDH298,S298andCp(T)canbeusedtoderivethetemperaturedependenceoftheenthalpy,H(T),theentropy,S(T)and,mostimportant,theGibbsenergy,G(T).CombinedintheGibbs-Helmholtzequation:Differentderivedthermodynamicfunctions:H(T),S(T)andG(T)6.0Enthalpy

expressions–H(T)H(T)= [7002.148876+33.55753148T-4.565823899×10-3

T2-212626.8066T-1 +2.289122247×10-6

T3-2799.245381lnT](J/mol)6.1Entropy

expressions–S(T)S(T)= [-163.8086625+33.55753148lnT-9.131647798×10-3

T-106313.4033T-2 +3.433683370×10-6

T2+2799.245381T-1](J/mol·K)at1bar6.2Gibbs

Energy

expressions–G(T)G(T)= [4202.903495+197.3661939T-4.565823899×10-3

T2-106313.4033T-1 + 1.144561123×10-6

T3-2799.245381lnT-33.55753148TlnT](J/mol)at1bar6.37.0AdditionalbasicdataofacompoundThecompounddatabaseformatpermitsnotonlythestorageofthestandarddatashowninthepreviousslides.ItisalsopossibletoenterdataforthemagneticGibbsenergyofasolidcompound,basicdatathepermitthecalculationofvirialcoefficientsofgaseouscompounds,anddatatotreatthepressuredependenceoftheGibbsenergyofcondensedcompoundsaccordingtotheBirch-Murnaghanapproach.MagneticdataandCpexpressionsforFeandpisthePFactorandbistheStructureFactorFe7.1RealgascoefficientsforcarbondioxideCO2Bisestimated(forpuregasesandmixtures)bytheTsonopoulosmethod*fromPc,Tcandomega(theacentricfactor)forthepuregases.Gasesaretreatedasnon-polar.Foridealgases,thevalueofBiszero.*«AnEmpiricalCorrelationofSecondVirialCoefficients»byC.Tsonopoulos,AIChEJournal,vol.20,No2,pp.263-271,1974.Thetruncatedvirialequationofstateisemployedtotreatrealgases:Forexample,CO27.2DataforSiO2Forexample,SiO27.3Volume

data-

expansivities,

compressivities

andderivativeof

bulk

modulusThermalexpansionexpression(expansivities):Compressibilityexpression(compressibilities):Derivativeofthebulkmodulusexpression:7.48.0UsingtheMenubartogeneratethermodynamicpropertyvaluesThefollowingslidesshowhowtheViewDatamodulecanalsobeusedtocalculatethethermodynamicpropertiesofacompound.Thepropertiesvaluescanbedisplayedintablesandalsoingraphs.TheMenubarcontainstheappropriateoptionbuttons.TheMenuBarTable

Menu:

DatabasesMenu:Selectionofthephase(s).Selectionofthetemperaturerangeandstep.GraphMenu: *Selectionofthermodynamicdata:Cp,H,GorS…vsT*8.1ThermodynamicDataforCu:TabularOutputClosePrintSaveOutputMenu:+thermodynamicdataatT=298.15KstandardstateFrom500K

to2500Kinstepsof500Kallphases(S,L,G)8.2TabularoutputforFeTheallotropictransformationS1

®

S2(alpha

®

gamma)at1184.81KAtthistemperatureG(S1)=G(S2)

(twophasesinequilibrium).Theenthalpyoffusionis13806.9Jat1810.95K.Theallotropictransitionreversesat1667.47K

whereS2

®S1(gamma

®

delta).

PhasetransitionsS1®S2®S1®L®GasTincreases.TheenthalpyofvaporizationtoformmonatomicFe(g)at1atmis(482861.0-133229.8)=349631.2Jat3131.93K.…withanassociatedenthalpyoftransformationof(34587.3-33574.4)=1012.9J8.3PlottedCpdataforFeCurietemperature=1043K8.4TheViewDatamodulelinksDatabaseswiththeFactSageprogram,IThefollowingslidesshowhowtheViewDatamoduleisusedinordertolinkadditionalCompounddatabaseswiththeFactSageprogram.OnceseveraldatabasesarelinkedwithFactSageitispossibletousethemincombinedsearchesforcompounds.Theresultofsuchacombinedsearchisshown.NOTE: Theadditionallylinkeddatabasesarealsoavailablefor useinothermodules.ThusViewDatacanbe consideredageneralentrypointfordatabases.9.0Addingacompounddatabasetothelist1.Pressthe«Add…»buttonintheCompoundDatabases(1)frame.3.Thisopensthedialogbox“Compound-listofdatabases”.Typeinthefullnameorbrowsetolocate.2.Select«compound»9.1Addingacompounddatabasetothelist(continued)4.Enteranickname(4characters). Enteradescription(oneline). Clickon«OK».5.TheSGTEdatabaseisnowincludedinthelistofcompounddatabases.9.2Datain2ormorecompounddatabases«AllDatabases»15compoundsfromtheFACTBASEdatabaseand2fromtheSGTEBASEdatabaseforatotalof17compounds.9.310.0UsingViewDatawithSolutiondatabasesInadditiontotheuseofViewDatafortheinspectionofCompounddatabasesitisalsopossibletoapplythismoduleforthesearchinSolutiondatabases.Thefollowingslideswillgiveanoverviewofthisapplication.ViewDataofaSolutionDatabasePressureandEnergyunitsSolutionDatabasePossibilitytoaddotherdatabasesinthedatasearch–seeslide23.Clickon«OK»toscantheMainFACTrealsolutionsdatabaseforallsolutionscontainingCu,

FeandS.Forexample,theelementsCu,

FeandS

10.1ThesolutiondatasetswindowHelpisprovidedthroughaslideshowpresentationSummary

Menu:

AllsolutionscontainingCu,

FeorOAllsolutionscontainingCuAllsolutionscontainingFeAllsolutionscontainingOUnits

Menu:EnergyPressureEdit

Menu:File

Menu:ThefullnameoftheMainFACTrealsolutionsdatabaseappearsintheStatusBar:

[C:\FactWin\FACTDATA\FACTSOLN.SDB].10.211.0TheViewDatamoduleli