Acta Phys. -Chim. Sin. ›› 2005, Vol. 21 ›› Issue (10): 1138-1142.doi: 10.3866/PKU.WHXB20051015

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Molecular Dynamics Simulation of Gas Solubility in Room Temperature Ionic Liquids

WU Xiao-ping; LIU Zhi-ping; WANG Wen-chuan   

  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:2005-03-04 Revised:2005-05-27 Published:2005-10-15
  • Contact: LIU Zhi-ping

Abstract: 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].

Key words: Room temperature ionic liquid, Molecular dynamics simulation, Test- particle insertion method, Gas solubility