A theoretical study on screening ionic liquids for SO2 capture under low SO2 partial pressure and high temperature

Computer Simulations of Deep Eutectic Solvents: Challenges, Solutions, and Perspectives

“…DFT approaches have not only been fruitful for studies of distribution patterns of DES components, but also in studies of interactions of DESs with various functional substances in gas separation. In particular, free energy changes and structural analyses have been used to develop new solutions towards desulfurization of liquid fuels [ 73 , 78 , 85 , 86 , 89 ], capturing greenhouse gases such as CO 2 or SO 2 [ 72 , 79 , 90 , 91 ], metronidazole extraction from plasma [ 92 ], developing efficient mercury removal strategies from different gases [ 93 ], extractive detoxification of feedstocks for the production of biofuels using new hydrophobic DESs [ 74 ], capturing NH 3 [ 94 ], and for separating phenolic compounds from oil mixtures [ 95 ].…”

“…The use of NMR chemical shift deviations, relaxation, nuclear Overhauser effect, and diffusion experiments allows for advanced studies of interactions between cation, anion and solute, and, consequently, facilitates the molecular design of DESs. Li et al [ 89 ] used the B3LYP/6-311+G(2d,p) level with the self-consistent reaction field solvation model to study the solvation effects of dimethylsulfoxide (DMSO). They calculated the NMR shielding constants of hydrogen atoms by the gauge-including atomic orbitals (GIAO) method [ 98 ] for different SO 2 − anion adducts of DESs and revealed molecular details of sorption.…”

Computer Simulations of Deep Eutectic Solvents. Challenges, Solutions, and Perspectives

“…DFT approaches have not only been fruitful for studies of distribution patterns of DES components, but also in studies of interactions of DESs with various functional substances in gas separation. In particular, free energy changes and structural analyses have been used to develop new solutions towards desulfurization of liquid fuels [56,61,68,69,72], capturing greenhouse gases such as CO2 or SO2 [55,62,73,74], metronidazole extraction from plasma [75], developing efficient mercury removal strategies from different gases [76], extractive detoxification of feedstocks for the production of biofuels using new hydrophobic DESs [57], capturing NH3 [77] and for separating phenolic compounds from oil mixtures [78].…”

“…The use of NMR chemical shift deviations, relaxation, nuclear Overhauser effect, and diffusion experiments allows for advanced studies of cation-anion-solute interactions, and consequently, facilitates the molecular design of DESs. Li et al [72] used the B3LYP/6-311+G(2d,p) level with the self-consistent reaction field solvation model to study the solvation effects of dimethylsulfoxide (DMSO). They calculated the NMR shielding constants of hydrogen atoms by the gauge-including atomic orbitals (GIAO) method [81] for different SO2-anion adducts of DESs and revealed molecular details of sorption.…”

Cation functional group effect on SO2 absorption in amino acid ionic liquids

“…ILs based on imidazolium ( Li et al, 2021a ; Doblinger et al, 2021 ), guanidinium ( Wang et al, 2007 ; Geng et al, 2022 ), and pyridinium ( Zeng et al, 2014 ; Yan et al, 2019 ) can physically dissolve the gas. In addition to experimental efforts ( Huang et al, 2014 ; Cui et al, 2020 ; Wang et al, 2021a ; Cui et al, 2021b ; Geng et al, 2021 ; Liu et al, 2022b ; Hou et al, 2022 ) and theoretical and computational studies ( Wang et al, 2007 ; Wang et al, 2022a ; Mohammadi et al, 2022 ) to investigate the solubility of gases in ILs, ab initio and first principle investigations have also been conducted to inspect the structure and mechanism of the complex of IL and SO 2 gas ( Gu et al, 2013 ; Herrera et al, 2017 ; Cui et al, 2020 ; Wang et al, 2020 ; Li et al, 2021a ; Li et al, 2021b ; Yin et al, 2021 ; Zhu et al, 2021 ; Liu et al, 2022b ). For example, Wang et al (2007) simulated the solubility of CO 2 and SO 2 in guanidium-based IL and Zhang et al (2020) investigated the stability effect of ILs during the CO 2 absorption process in the presence of SO 2 .…”