简介：MoleculardynamicssimulationsareperformedtostudythegrowthmechanismofCH4-CO2mixedhydrateinxCO2=75%,xCO2=50%,andxCO2=25%systemsatT=250K,255Kand260K,respectively.OursimulationresultsshowthatthegrowthrateofCH4-CO2mixedhydrateincreasesastheCO2concentrationintheinitialsolutionphaseincreasesandthetemperaturedecreases.Viahydrateformation,thecompositionofCO2inhydratephaseishigherthanthatininitialsolutionphaseandtheencagingcapacityofCO2inhydratesincreaseswiththedecreaseintemperature.ByanalysisofthecageoccupancyratioofCH4moleculesandCO2moleculesinlargecagestosmallcages,wefindthatCO2moleculesarepreferablyencagedintothelargecagesofthehydratecrystalascomparedwithCH4molecules.Interestingly,CH4moleculesandCO2moleculesfrequentlyreplacewitheachotherinsomeparticularcagesitesadjacenttohydrate/solutioninterfaceduringthecrystalgrowthprocess.Thesetwospeciesofguestmoleculeseventuallyacttostabilizethenewlyformedhydrates,withCO2moleculesoccupyinglargecagesandCH4moleculesoccupyingsmallcagesinhydrate.