Solubility of CO 2 and H 2 S in carbonates solvent: Experiment and quantum chemistry calculation

Computer-Aided Design of New Physical Solvents for Hydrogen Sulfide Absorption

“…38 The above observations are in line with the paper by Bryk et al 2 in which the cohesive energy density and the solvent basicity were identified as two most important factors contributing to H 2 S solubility. The latter property is directly related to the ability of the solvent to form strong hydrogen bonds with H 2 S. This has been supported by results of quantum chemical calculations by Zhao et al 48 in which the energy of H 2 S−carbonates bonding was consistent with the experimentally observed H 2 S solubility. Similar structure− property relationships were observed for a quite different class of solvents−ionic liquids (IL).…”

Investigating equilibrium in the system of a hydrogen sulfide-quinhydrone absorbing solution

“…The above processes, as well as the dissolution of H 2 S in certain carbonate solvents (propylene carbonate, dimethyl carbonate, etc.) [16], occur according to the mechanism of physical dissolution.…”

Solubilities of gases in cycloethers. The solubility of 13 nonpolar gases in 2,5-dimethyltetrahydrofuran at 273.15 to 303.15 K and 101.32 kPa

“…Then, the calculations become prohibitively expensive for an exclusive quantum chemical method. Due to these difficulties, some researchers have used quantum calculations considering only the interactions between the solute-solvent pairs of molecules [60,61] or, at most, considering small cluster models in order either to report trends or to obtain semi-quantitative results of solubilities of gases [59]. To advance in this purpose, quantum chemical calculations are used in combination with other approximations or models to predict the solubilities.…”

“…A modern and common approach to obtain values of solubility of gases is that based on the COSMO model developed by Klamt and Schürmann [62]. As in the case of UNIFAC, COSMO, conveniently implemented, has been widely used in the last years to correlate and predict the solubility of CO 2 and other gases in liquids, especially in relation with the CO 2 capture by reversible ionic liquids and other solvents [61,63], but in this work, electrically neutral solvents are considered. In this way, calculations with the version COSMO-RS (short for COnductor like Screening MOdel for Real Solvents) [64][65][66], a quantum mechanical continuum solvation model with DFT (Density Functional Theory), were performed in order to predict the solubility of gases in the cycloethers.…”