Reveal the molecular mechanism of cosolvency behaviors of proline in alcohol plus acetone binary mixed solvent

Cosolvency is a thermodynamic phenomenon of great research significance. But the current theoretical research is still not comprehensive. In this paper, L-proline, (R)-beta-proline and (S)-beta-proline were used as model materials to reveal the mechanism of cosolvency interaction at the molecular level. By means of spectral analysis and molecular simulation, the effects of aggregates, coordination numbers and interactions on cosolvency were systematically studied. The results show that with the change of solvent composition, the aggregation form and coordination number of solute change, which leads to the change of the interaction between solute and solvent, and finally leads to the cosolvency phenomenon.