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Molecular Simulation on Microstructure of Ionic Liquids in Capture of CO2 被引量:1

Molecular Simulation on Microstructure of Ionic Liquids in Capture of CO_2
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摘要 Molecular dynamic simulation is used to study the microstructure of four kinds of ionic liquids(ILs),[Emim]PF6,[Emim][Tf2N],[PC6,6,6,14]PF6 and [PC6,6,6,14][Tf2N] in the capture process of CO2.Radial distribution function(RDF) and spatial distribution function(SDF) are used to analyze the microscopic properties of these systems.The calculated results show that the space distribution of CO2 around ILs determines the capability of ionic liquids for capturing CO2.Based on the analysis of SDF,CO2 and PF6-are overlapped partially around [Emim]+ in [Emim]PF6-CO2 mixture.When the anion is [Tf2N]-,cations are mainly distributed on one side of [Tf2N]-near N atom,and CO2 is concentrated on two sides near the fluoroalkylgroup(?CF3),and there is little overlapped district between cation and CO2.In [PC6,6,6,14]PF6-CO2 mixture,layered structure is found and CO2 is much nearer to PF6-than [PC6,6,6,14]+.Based on the analysis of RDF,in the phosphonium-based ILs,the highest distribution densities of anions and CO2 around cations are about 6 and 3 times as their average ones respectively,while in the imidazolium-based ILs,they are about 3 and 2 respectively,this means that the distributions of CO2 and anions around the imidazolium-based ILs are more evenly distributed than those around the phosphonium-based ILs. Molecular dynamic simulation is used to study the microstructure of four kinds of ionic liquids (ILs), [Emim]PF6, [Emim][Tf2N], [PC6,5,6,14]PF6 and [PC6,6,6,14][Tf2N] in the capture process of CO2. Radial distribution function (RDF) and spatial distribution function (SDF) are used to analyze the microscopic properties of these systems. The calculated results show that the space distribution of CO2 around ILs determines the capability of ionic liquids for capturing CO2. Based on the analysis of SDF, CO2 and PF6- are overlapped partially around [Emim]+ in [Emim]PF6-CO2 mixture. When the anion is [Tf2N]-, cations are mainly distributed on one side of [Tf2N]- near N atom, and CO2 is concentrated on two sides near the fluoroalkylgroup (-CF3), and there is little overlapped district between cation and CO2. In [PC6,6,6,14]PF6-CO2 mixture, layered structure is found and CO2 is much nearer to PF6- than [PC6,6,6,14]+. Based on the analysis of RDF, in the phosphonium-based ILs, the highest distribution densities of anions and CO2 around cations are about 6 and 3 times as their average ones respectively, while in the imidazolium-based ILs, they are about 3 and 2 respectively, this means that the distributions of CO2 and anions around the imidazolium-based ILs are more evenly distributed than those around the phosphonium-based ILs.
出处 《过程工程学报》 CAS CSCD 北大核心 2011年第4期652-659,共8页 The Chinese Journal of Process Engineering
基金 Supported by National Basic Research Program of China(No.2009CB219902) National Natural Scientific Fund of China(No.20903098 No.20873152)
关键词 ionic liquid molecular dynamics simulation CO2 CAPTURE MICROSTRUCTURE ionic liquid molecular dynamics simulation CO2 capture microstructure
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