Molecular Simulation on Microstructure of Ionic Liquids in Capture of CO_2
Molecular Simulation on Microstructure of Ionic Liquids in Capture of CO2

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 ov...