On the Solvation Properties of Menthol-Thymol Mixtures. A Molecular Dynamics Investigation.

ABSTRACT: Using classical molecular dynamics, we have investigated the solvation of catechol, resorcinol, hydroquinone and 1,4-benzoquinone at infinite dilution, in a series of menthol - thymol mixtures in which the molar fraction of thymol (x_THY) has been increased by steps of 0.1, from 0 (pure menthol) to 1 (pure thymol). The evolution of the solvation shell around the solutes reveals that when x_THY is increased, the average number of hydrogen bonds (HB) where the solute acts as HB acceptor (HBA) and the solvent as HB donor (HBD) increases, while the amount of HB, in which the solute acts as HBD and the solvent as HBA, decreases. Overall, the total number of HBs between the different benzenediols and the solvent decreases with an increase of x_THY, while for benzoqu

SUBMITTER: Dorosh T 

PROVIDER: S-EPMC11747588 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature