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1、~hemicolEngineeringScience,Vol.43,No.8,pp.1837-1841,1988.cn3o%2509/88E3.00+0.00PrintedinGreatBritam.PergamonPressplcCHEMICALREACTIONEQUILIBRIUMATSUPERCRITICALCONDITIONSSaidSaimandBalaSubremaniamDepartmentofChemicalandPetroleumEngineering,UniversityofKansas,Lawrence,Kansas66045ABSTRACTAth
2、eoreticalprocedureforinvestigatingtheeffectsofpressure,temperatureandinitialreactantcompositiononsupercriticalfluidreactionequilibriumispresented.Theprocedureinvolvesasimultaneoussolutionofthereactionequilibriumandphaseequilibriumequations.Thepredictionofreactionequilibriumisbasedonthemi
3、nimizationofGibbsenergymethod.ThePeng-Robinsonequationisemployedtodescribethestateofthereactionmixture.Simulatedequilibriumconversionandyieldplotsarepresentedasafunctionofbothpressureandtemperatureforthreemodelreactionnetworks,vie.,iaomerimationofn-hexane,isomerieationof1-hexeneandoxidat
4、ionofisobutane.Simulatedresultscomparewellwithreportedexperimentalones.Basedonourtheoreticalprocedure,someimportantcriteriaforrationalevaluationofSCFsolventsaspotentialreactionmediaareintroduced.KEYWORDSsupercriticalfluids;chemicalreactions;equilibrium.INTRODUCTIONInrecentyears,supercrit
5、icalfluid(SCF)extractionhasemergedasanimportantseparationtechnique.ThefundamentalsandtheapplicationsofSCFextractiontechnologyaredescribedinseveralrecentreviewarticlesandbooks(McHughandKrukonis,1986;McHugh,1985;SquiresandPaulaitia,1987;Paulaitisetal.,1983).Duringthisdecade,therehasbeenagr
6、owingresearchinterestinexploitingtheuniquesolventandtransportpropertiesofSCFsolventsinchemicalreactionengineering.Bysolubilizingreactantsandcatalyststhatotherwisehaveverylimitedsolubilitiesinacondensedphase,SCFsolventsoffertheadvantageofbeingabletoruncertainreactionsinasingle,homogeneous
7、phase.AlSO,selectivelyseparatingproductsfromreactantscanbegreatlyfacilitatedbytheeasewithwhichthesolventpoweroftheSCFcanbeadjustedtoinduceaphase-splitinthereactionmixture.However,thereisonlyaverylimitednumberofreportedapplicationsoftheuseofSCF'sinchemicalreactionschemes.T
