Permeabilities of CO2, H2S and CH4 through Choline-Based Ionic Liquids: Atomistic-Scale Simulations
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.
Other Information
Published in: Molecules
License: https://creativecommons.org/licenses/by/4.0/
See article on publisher's website: https://dx.doi.org/10.3390/molecules24102014
Funding
Open Access funding provided by the Qatar National Library.
History
Language
- English
Publisher
MDPIPublication Year
- 2019
License statement
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
