Structural features of binary mixtures of supercritical CO2 with polar entrainers by molecular dynamics simulation

Solvation of o-hydroxybenzoic acid in pure and modified supercritical carbon dioxide, according to numerical modeling data

“…It was shown that adding a polar mod- ifier has no effect on interactions between CO 2 molecules: RDF I-I were identical for all of the systems under study. The presence of a dissolved substance results in no changes: the RDF I-I for the systems SC CO 2 -o-HBA and SC CO 2 -methanol-o-HBA obtained in this work coincided completely with those calculated in [25] for pure SC CO 2 and are not given here. This confirms that the structure of SC CO 2 is indifferent to the addition of polar compounds.…”

“…Earlier, we performed a comparative analysis of the structures of pure SC CO 2 and samples modified by cosolvents [25]. It was shown that adding a polar mod- ifier has no effect on interactions between CO 2 molecules: RDF I-I were identical for all of the systems under study.…”

How Entrainers Enhance Solubility in Supercritical Carbon Dioxide

“…On the basis of the KB theory, we have identified the driving force of entrainer-induced solubilization which is preferential entrainer–solute interaction. − In addition, there is a small effect that reduces solubilization via self-aggregation of the entrainers, in stark contrast to the classical hypothesis that self-aggregation is the driving force for solubilization. ,,− …”

“…Preferential entrainer–solute interaction compared to CO 2 –solute interaction. Because of the favorable entrainer–solute interaction, the more entrainer in the solution, the more soluble the solute. − …”

Modeling Solvation in Supercritical CO2

“…In the case of mixtures of water,m ethanola nd ethanol, a classical and Car-Parrinello MD study by Gurina, Petrenko and co-workersc oncluded that the changes in the structure of scCO 2 in the presence of the polar co-solvent are negligible and that the roles of the co-solvent and the supercritical mediuma re quite distinct. [121] Only the polar co-solvent would be responsible for an increased solubility of polar molecules, whereas the role of carbon dioxide would be limited to providing as upercritical phase. The same group also worked on parabens as solutes,s howingt hat hydrogen bonds between these molecules and methanola sac o-solvent enhances the solubility of such molecules with respect to the use of acetone.…”