%0 Journal Article
%T MolecularSimulationonMicrostructureofIonicLiquidsinCaptureofCO2
%A 岳振国
%A 刘晓敏
%A 赵玉灵
%A 张晓春
%A 吕兴梅
%A 张锁江
%J 过程工程学报
%D 2011
%X Moleculardynamicsimulationisusedtostudythemicrostructureoffourkindsofionicliquids(ILs),[Emim]PF6,[Emim][Tf2N],[PC6,6,6,14]PF6and[PC6,6,6,14][Tf2N]inthecaptureprocessofCO2.Radialdistributionfunction(RDF)andspatialdistributionfunction(SDF)areusedtoanalyzethemicroscopicpropertiesofthesesystems.ThecalculatedresultsshowthatthespacedistributionofCO2aroundILsdeterminesthecapabilityofionicliquidsforcapturingCO2.BasedontheanalysisofSDF,CO2andPF6-areoverlappedpartiallyaround[Emim]+in[Emim]PF6-CO2mixture.Whentheanionis[Tf2N]-,cationsaremainlydistributedononesideof[Tf2N]-nearNatom,andCO2isconcentratedontwosidesnearthefluoroalkylgroup(?CF3),andthereislittleoverlappeddistrictbetweencationandCO2.In[PC6,6,6,14]PF6-CO2mixture,layeredstructureisfoundandCO2ismuchnearertoPF6-than[PC6,6,6,14]+.BasedontheanalysisofRDF,inthephosphonium-basedILs,thehighestdistributiondensitiesofanionsandCO2aroundcationsareabout6and3timesastheiraverageonesrespectively,whileintheimidazolium-basedILs,theyareabout3and2respectively,thismeansthatthedistributionsofCO2andanionsaroundtheimidazolium-basedILsaremoreevenlydistributedthanthosearoundthephosphonium-basedILs.
%K ionicliquid
%K moleculardynamicssimulation
%K CO2
%K capture
%K microstructure
%U http://www.jproeng.com/qikan/Cpaper/zhaiyao.asp?bsid=16249