Solubility of gases in a common ionic liquid from molecular dynamics based free energy calculations

Hongjun Liu; Sheng Dai; De En Jiang

doi:10.1021/jp500137u

Solubility of gases in a common ionic liquid from molecular dynamics based free energy calculations

Hongjun Liu, Sheng Dai, De En Jiang

Chemical Sciences Division

Research output: Contribution to journal › Article › peer-review

70 Scopus citations

Abstract

Solubility of eight common gases in the 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide, [emim][Tf₂N], ionic liquid was systematically investigated based on alchemical free energy calculations from molecular dynamics simulations. The simulated solubilities and trend in terms of Henry's law constants agree qualitatively with the experiment. Polar gases such as H₂S and nonpolar gases with a large quadrupole moment such as CO₂ show the highest solubility, while nonpolar gases of small quadrupole moments (such as N₂ and H₂) are least soluble. The solute-ionic liquid interaction correlates with the observed solubility order. We also examined the temperature dependence of solubility for CO ₂ and N₂ and found that the CO₂ solvation in IL is exothermic with a negative solvation enthalpy, while the N₂ solvation is endothermic, in agreement with the experiment.

Original language	English
Pages (from-to)	2719-2725
Number of pages	7
Journal	Journal of Physical Chemistry B
Volume	118
Issue number	10
DOIs	https://doi.org/10.1021/jp500137u
State	Published - Mar 13 2014

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title = "Solubility of gases in a common ionic liquid from molecular dynamics based free energy calculations",

abstract = "Solubility of eight common gases in the 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide, [emim][Tf2N], ionic liquid was systematically investigated based on alchemical free energy calculations from molecular dynamics simulations. The simulated solubilities and trend in terms of Henry's law constants agree qualitatively with the experiment. Polar gases such as H2S and nonpolar gases with a large quadrupole moment such as CO2 show the highest solubility, while nonpolar gases of small quadrupole moments (such as N2 and H2) are least soluble. The solute-ionic liquid interaction correlates with the observed solubility order. We also examined the temperature dependence of solubility for CO 2 and N2 and found that the CO2 solvation in IL is exothermic with a negative solvation enthalpy, while the N2 solvation is endothermic, in agreement with the experiment.",

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doi = "10.1021/jp500137u",

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T1 - Solubility of gases in a common ionic liquid from molecular dynamics based free energy calculations

AU - Liu, Hongjun

AU - Dai, Sheng

AU - Jiang, De En

PY - 2014/3/13

Y1 - 2014/3/13

N2 - Solubility of eight common gases in the 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide, [emim][Tf2N], ionic liquid was systematically investigated based on alchemical free energy calculations from molecular dynamics simulations. The simulated solubilities and trend in terms of Henry's law constants agree qualitatively with the experiment. Polar gases such as H2S and nonpolar gases with a large quadrupole moment such as CO2 show the highest solubility, while nonpolar gases of small quadrupole moments (such as N2 and H2) are least soluble. The solute-ionic liquid interaction correlates with the observed solubility order. We also examined the temperature dependence of solubility for CO 2 and N2 and found that the CO2 solvation in IL is exothermic with a negative solvation enthalpy, while the N2 solvation is endothermic, in agreement with the experiment.

AB - Solubility of eight common gases in the 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide, [emim][Tf2N], ionic liquid was systematically investigated based on alchemical free energy calculations from molecular dynamics simulations. The simulated solubilities and trend in terms of Henry's law constants agree qualitatively with the experiment. Polar gases such as H2S and nonpolar gases with a large quadrupole moment such as CO2 show the highest solubility, while nonpolar gases of small quadrupole moments (such as N2 and H2) are least soluble. The solute-ionic liquid interaction correlates with the observed solubility order. We also examined the temperature dependence of solubility for CO 2 and N2 and found that the CO2 solvation in IL is exothermic with a negative solvation enthalpy, while the N2 solvation is endothermic, in agreement with the experiment.

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DO - 10.1021/jp500137u

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ER -

Solubility of gases in a common ionic liquid from molecular dynamics based free energy calculations

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