Thermodynamics of the polymerisation of polyglycerols in an acidic and micellar environment

Abstract

This work consisted of studying polyglycerols in an acidic and micellar environment. The effects on surface tension, micellisation, and the Gibbs free energy of interface liquid-liquid (w/o) for directing the etherification of monomer glycerol with n-hexanol, n-octanol, n-decanol, n-dodecanol, and micellar solutions of sodium dodecylsulfate and dodecylbenzenesulfonic acid were studied at 70, 90 and 130°C . Polyglycerols with low weights and prepolymers were obtained. Theoretical methods such as density functional theory and molecular dynamics simulations were used to examine the effects of surface tension, the conformations of glycerol, and the position of the hydroxyl group of alcohols. A theoretical analysis (DFT/B3LYP) of the potential energy surface of glycerol and alcohols allowed finding stable conformations of the molecule, differing in the relative arrangement of hydroxyl groups. Our results helped achieve a better understanding of the interaction complex process of surfactant/catalyst of glycerol reactions in biphasic systems.