Connection between empty volume and solubility of light gases in [CnMIM][NTf2] ionic liquids

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Connection between empty volume and solubility of light gases in [C_nMIM][NTf₂] ionic liquids. / Shelepova, Ekaterina A.; Medvedev, Nikolai N.

In: Journal of Molecular Liquids, Vol. 368, 120740, 15.12.2022.

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

BibTeX

@article{0e4e1c5c035946e6baf689601b0dd4f1,

title = "Connection between empty volume and solubility of light gases in [CnMIM][NTf2] ionic liquids",

abstract = "The connection between empty intermolecular volume and gas solubility has been widely discussed. Recently, interest in this issue has increased concerning ionic liquids (ILs). In this work, we study the mixtures of gases (CO2, O2, N2, CH4) with ionic liquids ([CnMIM][NTf2], n = 2, 4, 6, 8) using molecular dynamics simulations and the Voronoi-Delaunay method for the empty volume analysis. We have shown that the gas molecules locally loosen the IL, forming an additional empty volume in the mixture. However, the CO2 molecule adds a significantly smaller empty volume compared to O2, N2, and CH4 molecules. This fact correlates with their solubility: the solubility of CO2 is higher compared to other studied gases. The distributions of dissolved molecules near different components of ionic liquids have also been studied. We showed that CO2 molecules are located closer to the anions than other gases.",

keywords = "Apparent volume, Carbon dioxide, Gas solubility, Intermolecular voids, Ionic liquids, Molecular dynamics, Voronoi-Delaunay method",

author = "Shelepova, {Ekaterina A.} and Medvedev, {Nikolai N.}",

note = "Funding Information: The reported study was funded by RFBR according to the research project № 20-33-90144. Publisher Copyright: {\textcopyright} 2022 Elsevier B.V.",

year = "2022",

month = dec,

day = "15",

doi = "10.1016/j.molliq.2022.120740",

language = "English",

volume = "368",

journal = "Journal of Molecular Liquids",

issn = "0167-7322",

publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Connection between empty volume and solubility of light gases in [CnMIM][NTf2] ionic liquids

AU - Shelepova, Ekaterina A.

AU - Medvedev, Nikolai N.

PY - 2022/12/15

Y1 - 2022/12/15

N2 - The connection between empty intermolecular volume and gas solubility has been widely discussed. Recently, interest in this issue has increased concerning ionic liquids (ILs). In this work, we study the mixtures of gases (CO2, O2, N2, CH4) with ionic liquids ([CnMIM][NTf2], n = 2, 4, 6, 8) using molecular dynamics simulations and the Voronoi-Delaunay method for the empty volume analysis. We have shown that the gas molecules locally loosen the IL, forming an additional empty volume in the mixture. However, the CO2 molecule adds a significantly smaller empty volume compared to O2, N2, and CH4 molecules. This fact correlates with their solubility: the solubility of CO2 is higher compared to other studied gases. The distributions of dissolved molecules near different components of ionic liquids have also been studied. We showed that CO2 molecules are located closer to the anions than other gases.

AB - The connection between empty intermolecular volume and gas solubility has been widely discussed. Recently, interest in this issue has increased concerning ionic liquids (ILs). In this work, we study the mixtures of gases (CO2, O2, N2, CH4) with ionic liquids ([CnMIM][NTf2], n = 2, 4, 6, 8) using molecular dynamics simulations and the Voronoi-Delaunay method for the empty volume analysis. We have shown that the gas molecules locally loosen the IL, forming an additional empty volume in the mixture. However, the CO2 molecule adds a significantly smaller empty volume compared to O2, N2, and CH4 molecules. This fact correlates with their solubility: the solubility of CO2 is higher compared to other studied gases. The distributions of dissolved molecules near different components of ionic liquids have also been studied. We showed that CO2 molecules are located closer to the anions than other gases.

KW - Apparent volume

KW - Carbon dioxide

KW - Gas solubility

KW - Intermolecular voids

KW - Ionic liquids

KW - Molecular dynamics

KW - Voronoi-Delaunay method

UR - http://www.scopus.com/inward/record.url?scp=85141527629&partnerID=8YFLogxK

U2 - 10.1016/j.molliq.2022.120740

DO - 10.1016/j.molliq.2022.120740

M3 - Article

AN - SCOPUS:85141527629

VL - 368

JO - Journal of Molecular Liquids

JF - Journal of Molecular Liquids

SN - 0167-7322

M1 - 120740

ER -

ID: 39335570