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ByZ.M.庫(kù)和FTmisc數(shù)據(jù)庫(kù)。如果選取FTHelg數(shù)據(jù)庫(kù)時(shí)，[FThelg-AQID]、[FThelg-AQDH]、[FThelg-AQDD]三種水溶液一、FThelg[FThelg-AQID]Aqueousidealdilutesolutionofover1400solutespeciestakenfromtheGEOPIG-SUPCRTHelgesonpublicdatabase.Generallyvaliduptoapproximately0.001[FThelg-AQDH]AqueousDebye-Huckeldilutesolutionofover1400solutespecieswithinfinitedilutionpropertiestakenfromtheGEOPIG-SUPCRTHelgesonpublicdatabase.IncorporatingtheDebye-Huckelequation.Generallyvaliduptoapproximately0.02molal.[FThelg-AQDD]AqueousDebye-Huckel-Daviesdilutesolutionofover1400solutespecieswithinfinitedilutionpropertiestakenfromtheGEOPIG-SUPCRTHelgesonpublicdatabase.IncorporatingtheextendedDebye-Huckel(Davies)equation.Generallyvaliduptoapproximately0.5molal.FTmisc-PITZcontainsPitzerparameterstakenfromasurveyoftheliteratureuntil1996for49cationsand36anionsinH2O.Inaddition,thesolutioncontains2anionsand8neutralspeciesforwhichnoPitzerparameterswerefound,butwhichareimportantforcalculationsofhomogeneousequilibria.GovaluesforionsweretakenfromtheFACTcompounddatabase.FTmisc-PITZcontains650single-saltparametersand64interactionparameters.Forioncombinationsforwhichinteractionparametersarelacking,calculationswillbelessaccurate.AcompletelistofallinteractionparametersinFTmisc-PITZisgiveninthefollowingtables.ForthecomponentsNa,K,Mg,Ca,H,SO4,OH,HCO3,SO4,Pitzerparameters(single-saltparametersandinteractionparameters)weretakenfromHarvieetal,whodidextensiveoptimizationstotesttheirvalidityversusseveralsolubilityphasediagrams.(SeethesereferencesalsoforasummaryofthePitzerequations).DataforsomepuresolidsaltsandionsintheFACTcompounddatabasewereadjustedslightlytobeconsistentwiththisdatabase.Ifonlythesecomponentsarepresent,thencalculationswillbemoreaccurate.Pitzerparametersforothercomponentsweretakenmainlyfromisopiesticmeasurements.Thatis,theyhavenotbeenoptimizedtobenecessarilyconsistentwithsolubilitylimitsofsolidsalts.AllparametersinFTmisc-PITZarestrictlyvalidonlyat25oC.Theparametershaveeffectivelyzerotemperaturedependence.Calculationsattemperaturesotherthan25oCaredoneattheuser'srisk.TheFThelgdatabase,ontheotherhand,incorporatestheHelgesonequationofstatefortemperaturesupto350oCfor1440solutesandemploystheextendedDebye-Hückel(Davies)equationofstatetoestimatenon-idealinteractions.ItisalsoconsistentwiththeFThelgpuresolidcompounddatabase.Whenperformingcalculationsinvolvinganaqueousphase,youshouldfirstperformthecalculationsusingtheFThelgdatabase,selectingallaqueousspecies.IFyouthenfindthatALLmajorspeciescalculatedatequilibriumarealsoinFTmisc-PITZ,andIFthetemperatureiscloseto25oC,youcanrepeatthecalculationwithFTmisc-PITZforpossiblymorepreciseresultsathighsoluteAqueoussystemswhosePhaseDiagramswereTestedbyHarvieet CaSO4in CaSO4in Ca(OH)2in C

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