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Abstract
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Abstract
Context The global greenhouse gas (GHG) emissions originate from five main economic sectors: energy, industry, construction,
transportation, and AFOLU (agriculture, forestry, and other land uses). The emissions of these gases from fossil fuels and land
use have reached their highest levels since the nineteenth century. Consequently, urgent actions are required to address this issue
worldwide to deal with specific challenges affecting air quality and weather conditions. For this purpose, the reduction of environmental
pollutants requires finding methods, including extraction techniques using green solvents (DESs). Understanding the
interactions between acid gases (
H2S/CO2) and the eutectic solvent components (HBA/HBD) determines how much pollutant is
absorbed by deep eutectic solvents (DESs). In this regard, to better comprehend the mechanism of H2S
gas absorption, we calculated
the combined distribution functions (CDFs) involving the radial distribution functions (RDFs) and the angular distribution functions
(ADFs). Additionally, we examined the hydrogen-bonding network, density profiles, spatial distribution functions (SDFs),
and the nonbonded energies between H2S
and DES (choline chloride (ChCl)-glucose (Glu)/fructose (Fru) with a molar ratio of
2:1) components were calculated at 333 K. Furthermore, at the pressure between 1 and 15 atm, we obtained the solubility of H2S/
CO2 gases, solubility selectivity, and diffusivity selectivity parameters as pressure functions to assess the efficacy of sugar-based
DES in natural gas sweetening procedures. By analyzing how the interaction of H2S
molecules with the DES components, we
concluded that the eutectic solvents based on glucose (Glu)/fructose (Fru) and choline chloride (ChCl) can absorb H2S
molecules.
Methods The molecular graphics program VMD and the PACKMOL package have been used to prepare DES components
and simulation boxes. First, initial configurations were minimized under the periodic boundary conditio
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