Arrhenius kinetic parameters.pdf

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1、ArrheniuskineticparametersforareversedequilibriumreactionAuthor:GuilhemLACAZEDate:November20,2006Reference:WN/CFD/07/39Tabledesmati`eres1Introduction32Methodtoreversetheequilibriumreaction33TestofthereversedreactionwithCOSILAB74TestofthereversedreactionwithAVBP105Conclusion12AInputpremix.datfileoft

2、heCM2scheme13BInputpremix.datfileofthe”reversed”CM2scheme1421IntroductionTheuseofArrheniuslawrequiressometimestoknowthekineticparametersofareversiblereactionwritteninthereversedirection.Concretely,thescopeofthisreportistoderivethepre-exponentialfactorA’andtheactivationenergyEa’ofthereactionC+D⇔A+Bk

3、nowingthose(AandEa)ofthereactionA+B⇔C+D.2MethodtoreversetheequilibriumreactionThisstudyisbasedonthefollowingsetofreactions(CM2mechanismseeapendixA):CH4+1.5O2⇒CO+2H2OCO+0.5O2⇔CO2Theaimofthisreportistofindoutthekineticparametersofthereaction1.CO+0.5O2⇔CO2(1)A1[cgs]βEa1[cal/mol]2.0e90.012000Tab.1–kine

4、ticparametersForwardOrderReverseOrderCO1.0CO21.0O20.5Tab.2–kineticordersInordertofindoutthekineticparametersofthereaction1writteninthereversedirec-tion:CO2⇔CO+0.5O2(2)ItisnecessarytoknowthevariationoftheequilibriumconstantK1ofthereaction1withthetemperature:3T[K]log(K1)29845.04340032.4160020.0780013

5、.9100010.19912007.74214005.99216004.68418003.67220002.86322002.20624001.66226001.20328000.80730000.46932000.1753500-0.2014000-0.6994500-1.0815000-1.387Tab.3–Logarithmstothebase10oftheequilibriumconstantK1forthereaction1(basedoninformationprovidedbytheNationalBureauofStandards)4Thevariationofequili

6、briumconstantagainstthetemperaturecanbedeterminedthankstoa1D-flameusingtheequation(3).Q(X)νjjjK=Q(3)(Xi)νiiWhereXiandXjarerespectivelythemolarfractionsofthereactantiandproductj.νiandνjarerespectivelythestoichiometriccoefficientsofthereactantiandproductj.Forthereaction1theequilibriumconstantKisdefineda

7、s(4):(X)νCO2X1CO2CO2K1==(4)(X)νO2(X)νCOX0.5X1O2COO2COAwaytofindouttheArrheniusparametersofthereversereactionistostartfromtheassumption:”reaction1isequivalenttoreaction2if(forexample)theproductionrateofthespeciesCO