Using molecular dynamics simulations to predict the effect of temperature on aqueous solubility for aromatic compounds

摘要: Abstract Since polyphenols are highly bioactive, their separation and purification active research topics. In the optimization of such processes, trend solubility at different conditions is major interest, although obtaining experimental data for lengthy costly. A simple previously explored thermodynamic integration (TI) procedure was applied to estimate Gibbs hydration free energies temperatures benzoic acid, (+)-catechin toluene. These were compared with solubilities. An extensive test 10 replications comprising a total 200 molecular dynamics (MD) TI simulations conducted. Linear trends observed estimated energy temperatures. Electrostatic contributions showed strong effect studied due hydrogen bonds. Lennard-Jones (LJ) small, being more significant toluene cavity formation. The presented an exponential acid when data. fitted empirical expression. To understand physical meaning fitting parameters, temperature in sublimation enthalpy entropy solid solute should be estimated.