3154F.Zhangetal./ProceedingsoftheCombustionInstitute33(2011)3151–3158

toluene(C7H8,aromaticrepresentative),and1-hexene(IC6H12,alkenerepresentative).Theiso-octaneand1-hexenemechanismsarebasedonCurranetal.[18]mechanism.Thetoluenemecha-nismisobtainedfromGustavssonandGolovit-chev[19]mechanism.Theproposedmethanol-gasolinemechanismhas113speciesand669reversiblereactions.Thebasechemistryofthemethanol-gasolinemechanismisthesamewiththatofthemethanolmechanism.Thus,thecom-binationwiththesurrogatedfuelmechanismwillnota ectthepredictabilitywiththemethanolmechanism.Thefullmechanism,includingther-mochemicaldata,isavailableasSupplementalmaterial.

Inthedetailedmechanism,CH3OH rstlyreactswithsmallmolecular(H,OH,HO2andO2)bythedehydrogenationorthermalpyrolysisreac-tion.CH2OHandCH3Oaregeneratedbythedehy-drogenation.Themainformationofmethanol

F.Zhangetal./ProceedingsoftheCombustionInstitute33(2011)3151–3158

Table3

InitialconditionsoftheM85surrogatemixturesinajet-stirredreactor.U12

CH3OH0.0038050.003805

IC8H180.0000980.000098

C7H80.0000680.000068

IC6H120.0000290.000029

O20.0078080.003904

N20.988260.992164

3155

P(atm)1010

thermalcrackingisCH2(S).Afterthefurtheroxi-dationofCH2OHandCH3O,theimportantmid-dleproductCH2Oisgenerated.HCOisgeneratedbythefurtherdehydrogenation.HCOistrans-formedintoCObythedehydrogenation.Eventu-allyCOisoxidizedintoCO2.TheoxidationreactionapproachofIC8H18andairhasastrongselectivityvariedwiththetemperature.Itcanbedividedintolowtemperature,intermediatetemper-atureandhightemperaturereactionphases.Inthelowtemperaturestage(600K<T<900K),aftertwostageofoxygenationIC8H18isdecomposedintoaldehydeandOH.Inintermediatestage(900K<T<1050K),thehydroxylC8H17istrans-formedintoole nsandH2O2.Inthehightempera-turestage(T>1050K),OHisgeneratedinalargenumber.FuelmoleculesarequicklytransformedbyOH.ThegeneratedCOreactswithOHunderhightemperatureandCO2isgenerated.C7H8 rst

reactswithO2,OH,O,andHtogenerateC7H7bythedehydrogenation.C7H7istransformedintoC6H5afterthefurtherdehydrogenation.ThedecompositionofC6H5formsC2H2andC4H3low-carbonhydrocarbons.Aftertheoxidationreaction,COandCO2aregenerated.C6H11is rstlygeneratedbythereactionbetweenIC6H12andOH,CH3.AfterthefurtherpyrolysisreactionC3H7andC3H5low-carbonhydrocarbonsaregen-erated.CH3CHOandCH2Oareformedbytheoxi-dationreactions.FinallyCO2isgeneratedaftertheoxidationreaction.

Inthestudy,thedetailedmethanol-gasolineoxidationmechanismisusedtosimulatetheoxida-tionofM85surrogatemixturesinajet-stirredreac-tor(JSR).InitialconditionsoftheM85surrogatemixturesaregiveninTable3.TheoxidationofthesemixturesisperformedinaJSRata xedres-idencetimeof0.7sandat10atm[15].Figures5