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Permeabilities of CO2, H2S and CH4 through Choline-Based Ionic Liquids: Atomistic-Scale Simulations

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submitted on 2024-03-10, 05:51 and posted on 2024-03-10, 05:54 authored by Abdukarem Amhamed, Mert Atilhan, Golibjon Berdiyorov

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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Published in: Molecules
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Open Access funding provided by the Qatar National Library.



  • English



Publication Year

  • 2019

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This Item is licensed under the Creative Commons Attribution 4.0 International License.

Institution affiliated with

  • Hamad Bin Khalifa University
  • Qatar Environment and Energy Research Institute - HBKU
  • Texas A&M University at Qatar