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Citation: WU Xiao-ping, LIU Zhi-ping, WANG Wen-chuan. Molecular Dynamics Simulation of Gas Solubility in Room Temperature Ionic Liquids[J]. Acta Physico-Chimica Sinica, ;2005, 21(10): 1138-1142. doi: 10.3866/PKU.WHXB20051015 shu

Molecular Dynamics Simulation of Gas Solubility in Room Temperature Ionic Liquids

1.
Division of Molecular and Materials Simulation, Key Laboratory of Nanomaterials, Ministry of Education, Institute of Chemical Engineering, Beijing University of Chemical Technology, Beijing 100029

Received Date: 4 March 2005
Available Online: 15 October 2005

The solubilities of five gases, CO₂, N₂, O₂, Ar and CH₄, in room temperature ionic liquids were studied by Widom test-particle insertion method. A number of 200000 insertions of the solute was decided. The solubility of CO₂ in 1-butyl-3-methylimidazolium tetrafluoroborate ([bmim][BF₄]) obtained in this work is superior to that of Pádua et al. As for CO₂ in 1-butyl-3-methylimidazolium hexafluorophosphate ([bmim][PF₆]), the result in this work is similar to previous studies. Furthermore, the solubilities of CO₂ in [bmim][BF₄] and [bmim][PF₆] at high temperatures were predicted. The experimental relative solubility order for the 5 gases in [bmim][PF₆] is reproduced by simulation. In addition, the solubility of 5 gases in different ionic liquids shows that it is bigger in ionic liquids with long alkyl chain or with bis((trifluoromethyl)sulfonyl) amide anion than in [bmim][BF₄].
- Room temperature ionic liquid;Molecular dynamics simulation;Test- particle insertion method;Gas solubility
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