Permeabilities of CO2, H2S and CH4 through Choline-Based Ionic Liquids: Atomistic-Scale Simulations.
Molecular dynamics simulations are used to study the transport of CO 2 , H 2 S and CH 4 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 CH 4 , whereas more than 5 orders of magnitude larger permeability coefficients are obtained for the other two gas molecules. The CO 2 /CH 4 and H 2 S/CH 4 selectivity was estimated to be more than 10 4 and 10 5 , respectively. These results indicate the great potential of the considered ILs for greenhouse gas control.
['Amhamed|Abdukarem|A|0000-0003-1679-4127', 'Atilhan|Mert|M|0000-0001-8270-7904', 'Berdiyorov|Golibjon|G|0000-0003-4483-4800']
D001565:Benzoates D002245:Carbon Dioxide D002794:Choline D004058:Diffusion D006862:Hydrogen Sulfide D052578:Ionic Liquids D019344:Lactic Acid D008697:Methane D056004:Molecular Dynamics Simulation D010539:Permeability D013816:Thermodynamics
ionic liquid molecular dynamics gas separation