Water effect on CO₂ absorption for hydroxylammonium based ionic liquids: A molecular dynamics study

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• 作者：Santiago Aparicio^a ; ^sapar@ubu.es ; Mert Atilhan^b
• 关键词：Hydroxylammonium ionic liquids ; CO2 absorption ; Water ; Molecular dynamics
• 刊名：Chemical Physics
• 出版年：2012
• 期刊代码：18_03010104
• 类别：ch
• 出版时间：25 May, 2012
• 卷：400
• 期：Complete
• 页码：118-125
• 文件大小：1121 K

摘要

The effect of water content on CO₂ absorption in 2-hydroxyethyl-trimethylammonium L-(+)-lactate and tris(2-hydroxyethyl)methylammonium methylsulfate ionic liquids was studied using classical molecular dynamics simulations. The analysis of structural and dynamic properties, together with the energy contributions, showed that molecular-level structuring of CO₂-ionic liquids is not affected by the presence of water molecules. Ion-water interactions are developed while maintaining the previous fluids鈥?structuring. The predicted dynamic properties show decreasing molecular mobility, that should lead to increasing viscosity upon water addition for the studied concentration range. Nevertheless, water has a moderate effect on CO₂ transport within the studied hydroxylammonium fluids.