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Molecular Simulation on Microstructure of Ionic Liquids in Capture of CO_2
Yue ZG(岳振国); Liu XM(刘晓敏); Zhao YL(赵玉灵); Zhang XC(张晓春); Lv XM(吕兴梅); Zhang SJ(张锁江)
2011
Source Publication过程工程学报
Issue04Pages:652-659
AbstractMolecular 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.
KeywordIonic Liquid Molecular Dynamics Simulation Co2 Capture Microstructure
Document Type期刊论文
Version出版稿
Identifierhttp://ir.ipe.ac.cn/handle/122111/6996
Collection研究所(批量导入)
Recommended Citation
GB/T 7714
Yue ZG,Liu XM,Zhao YL,et al. Molecular Simulation on Microstructure of Ionic Liquids in Capture of CO_2[J]. 过程工程学报,2011(04):652-659.
APA Yue ZG,Liu XM,Zhao YL,Zhang XC,Lv XM,&Zhang SJ.(2011).Molecular Simulation on Microstructure of Ionic Liquids in Capture of CO_2.过程工程学报(04),652-659.
MLA Yue ZG,et al."Molecular Simulation on Microstructure of Ionic Liquids in Capture of CO_2".过程工程学报 .04(2011):652-659.
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