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低浓度甲烷催化燃烧反应过程的多尺度模拟.docx

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低浓度甲烷催化燃烧反应过程的多尺度模拟 Title:MultiscaleSimulationofCatalyticCombustionReactionofLow-ConcentrationMethane Abstract: Thecatalyticcombustionoflow-concentrationmethaneisanimportantresearchareawithsignificantapplicationsinenvironmentalandenergyfields.Inthispaper,wepresentamultiscalesimulationapproachtoinvestigatethereactionprocessoflow-concentrationmethanecatalyticcombustion.Themultiscalesimulationincludesmoleculardynamicssimulationstostudytheinteractionsbetweenmethanemoleculesandthecatalystsurface,andcontinuum-levelsimulationstomodelthereactionkineticsandheattransferinthegasphase.Theresultsshowthatthemultiscalesimulationapproachcanprovidevaluableinsightsintotheunderlyingmechanismsofcatalyticcombustionreactions,allowingforthedesignofmoreefficientcatalystsandprocesses. 1.Introduction Thecombustionofmethane,themaincomponentofnaturalgas,isanimportantsourceofenergy.However,thecombustionprocesscanleadtotheemissionofgreenhousegases,suchascarbondioxideandnitrousoxides,whichcontributetoglobalwarmingandairpollution.Catalyticcombustionoffersapotentialsolutiontoreducetheseemissions,asitallowsforlowerreactiontemperaturesandhighercombustionefficiencycomparedtotraditionalcombustionmethods.Understandingthereactionprocessandmechanismsoflow-concentrationmethanecatalyticcombustioniscrucialforthedevelopmentofeffectivecatalystsandsustainableenergysolutions. 2.MultiscaleSimulationApproach Themultiscalesimulationapproachpresentedinthisstudycombinesmoleculardynamics(MD)simulationsandcontinuum-levelsimulationstocapturethecomplexnatureofthecatalyticcombustionreaction.MDsimulationsareusedtoinvestigatetheinteractionbetweenmethanemoleculesandthecatalystsurfaceattheatomiclevel.TheatomisticdetailsobtainedfromMDsimulationsarethenusedasinputforthecontinuum-levelsimulations,whichmodelthereactionkineticsandheattransferinthegasphase.Thismultiscaleapproachallowsforamorecomprehensiveunderstandingofthecatalyticcombustionreaction,takingintoaccountboththeatomic-scaleinteractionsandthemacroscopiceffects. 3.Molecul