資源描述：
《method for selection of solvents for promotio》由會(huì)員上傳分享，免費(fèi)在線閱讀，更多相關(guān)內(nèi)容在學(xué)術(shù)論文-天天文庫(kù)。
1、ComputersandChemicalEngineering29(2005)16611676MethodforselectionofsolventsforpromotionoforganicreactionsRa?qulGania,?,ConcepcionJim′enez-Gonz′alez′b,DavidJ.C.ConstablecaCAPEC,DepartmentofChemicalEngineering,TechnicalUniversityofDenmark,Building229,DK-
2、2800Lyngby,DenmarkbGlaxoSmithKline,CEHS,5MooreDrive,ResearchTrianglePark,NC27709,USAcGlaxoSmithKline,CEHS,2200RenaissanceBlvd.Suite105,KingofPrussia,PA19406,USAReceived7July2004;receivedinrevisedform17December2004;accepted7February2005Availableonline17
3、March2005AbstractAmethodtoselectappropriategreensolventsforthepromotionofaclassoforganicreactionshasbeendeveloped.Themethodcombinesknowledgefromindustrialpracticeandphysicalinsightswithcomputer-aidedpropertyestimationtoolsforselection/designofsolvents.
4、Inparticular,itemploysestimatesofthermodynamicpropertiestogenerateaknowledgebaseofreaction,solventandenvironmentrelatedpropertiesthatdirectlyorindirectlyin?uencetherateand/orconversionofagivenreaction.Solventsareselectedusingarules-basedprocedurewheret
5、heestimatedreaction-solventpropertiesandthesolvent-environmentalpropertiesguidethedecisionmakingprocess.Thecurrentmethodisapplicableonlytoorganicreactionsoccurringintheliquidphase.Anothergasorsolidphase,whichmayormaynotbeatequilibriumwiththereactingliq
6、uidphase,mayalsobepresent.Theobjectiveofthismethodistoproduce,foragivenreaction,ashortlistofchemicalsthatcouldbeconsideredaspotentialsolvents,toevaluatetheirperformanceinthereactingsystem,and,basedonthis,torankthemaccordingtoascoringsystem.Severalexamp
7、lesofapplicationaregiventoillustratethemainfeaturesandstepsofthemethod.?2005ElsevierLtd.Allrightsreserved.PACS:07.05.TpKeywords:Solventselection;Organicreactions;CAMD;Greenchemistry;Computermodelingandsimulation1.Introductionremovedbyallowingthesolvent
8、toboilorabsorbheat.Ifreac-tionsinvolvesolidreactants,solventscouldbeusedtocreateaSolventscanin?uencereactionsinanumberofways.Sol-solution(reaction)mediumthroughwhichthesolidreactantsventsmaybeusedasareactionmediumtobringreactantscanbebr
