Abstract
Abstract In this work, the theoretical solubility of CO2 into different choline chloride and phosphonium based deep eutectic solvents (DESs) was successfully calculated using COSMO-RS method. FTIR spectrums of the seven DESs were calculated in order to investigate and check out their structure. There was a good agreement between the predicted values and the experimental results reported in the literature. The Sigma profiles analysis showed the possibility of formation of H-bonding between CO2 and the DESs which favors increasing the solubility of CO2. Molecular dynamics simulation was performed to investigate the molecular interaction between the different DESs and CO2. The actual approach can be used in the estimation of different physicochemical properties of DESs especially the capture of undesirable molecules like H2S, NOx, H2O and CO2.
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