Permeabilities of CO2, H2S and CH4 through choline-based ionic liquids: Atomistic-scale simulations

Abdukarem Amhamed; Mert Atilhan; Golibjon Berdiyorov

doi:10.3390/molecules24102014

Permeabilities of CO₂, H₂S and CH₄ through choline-based ionic liquids: Atomistic-scale simulations

Abdukarem Amhamed^*, Mert Atilhan, Golibjon Berdiyorov

^*Corresponding author for this work

QEERI - Energy Center

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

19 Citations (Scopus)

Abstract

Molecular dynamics simulations are used to study the transport of CO₂, H₂S and CH₄ molecules across environmentally friendly choline-benzoate and choline-lactate ionic liquids (ILs). The permeability coefficients of the considered molecules are calculated using the free energy and diffusion rate profiles. Both systems show the largest resistance to CH₄, whereas more than 5 orders of magnitude larger permeability coefficients are obtained for the other two gas molecules. The CO₂/CH₄ and H₂S/CH₄ selectivity was estimated to be more than 10⁴ and 10⁵, respectively. These results indicate the great potential of the considered ILs for greenhouse gas control.

Original language	English
Article number	2014
Journal	Molecules
Volume	24
Issue number	10
DOIs	https://doi.org/10.3390/molecules24102014
Publication status	Published - 2019

Keywords

Gas separation
Ionic liquid
Molecular dynamics

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10.3390/molecules24102014

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title = "Permeabilities of CO2, H2S and CH4 through choline-based ionic liquids: Atomistic-scale simulations",

abstract = "Molecular dynamics simulations are used to study the transport of CO2, H2S and CH4 molecules across environmentally friendly choline-benzoate and choline-lactate ionic liquids (ILs). The permeability coefficients of the considered molecules are calculated using the free energy and diffusion rate profiles. Both systems show the largest resistance to CH4, whereas more than 5 orders of magnitude larger permeability coefficients are obtained for the other two gas molecules. The CO2/CH4 and H2S/CH4 selectivity was estimated to be more than 104 and 105, respectively. These results indicate the great potential of the considered ILs for greenhouse gas control.",

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T1 - Permeabilities of CO2, H2S and CH4 through choline-based ionic liquids

T2 - Atomistic-scale simulations

AU - Amhamed, Abdukarem

AU - Atilhan, Mert

AU - Berdiyorov, Golibjon

PY - 2019

Y1 - 2019

N2 - Molecular dynamics simulations are used to study the transport of CO2, H2S and CH4 molecules across environmentally friendly choline-benzoate and choline-lactate ionic liquids (ILs). The permeability coefficients of the considered molecules are calculated using the free energy and diffusion rate profiles. Both systems show the largest resistance to CH4, whereas more than 5 orders of magnitude larger permeability coefficients are obtained for the other two gas molecules. The CO2/CH4 and H2S/CH4 selectivity was estimated to be more than 104 and 105, respectively. These results indicate the great potential of the considered ILs for greenhouse gas control.

AB - Molecular dynamics simulations are used to study the transport of CO2, H2S and CH4 molecules across environmentally friendly choline-benzoate and choline-lactate ionic liquids (ILs). The permeability coefficients of the considered molecules are calculated using the free energy and diffusion rate profiles. Both systems show the largest resistance to CH4, whereas more than 5 orders of magnitude larger permeability coefficients are obtained for the other two gas molecules. The CO2/CH4 and H2S/CH4 selectivity was estimated to be more than 104 and 105, respectively. These results indicate the great potential of the considered ILs for greenhouse gas control.

KW - Gas separation

KW - Ionic liquid

KW - Molecular dynamics

UR - http://www.scopus.com/inward/record.url?scp=85066234108&partnerID=8YFLogxK

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AN - SCOPUS:85066234108

SN - 1420-3049

VL - 24

JO - Molecules

JF - Molecules

IS - 10

M1 - 2014

ER -

Permeabilities of CO₂, H₂S and CH₄ through choline-based ionic liquids: Atomistic-scale simulations

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Keywords

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