Physicochemical Insights on Alkylcarbonate-Alkanol Solutions

Abstract

Macroscopic properties and structuring at the molecular level of dialkylcarbonate + 1-alkanol mixed fluids have been studied as a function of alkyl chain lengths in 1-alkanol and dialkylcarbonate, mixture composition, and temperature. A combined experimental and computational approach was considered for studying the relationships between the nanoscopic structure of the mixed fluids; nature, extension, and organization of hydrogen bonding; and physicochemical properties. Thermodynamics characterization, using excess and mixing properties, are related with the strength and characteristics of intermolecular forces. Classic molecular dynamics simulations and quantum chemistry calculations provide a detailed picture of the mixed fluids' structuring and dynamic behavior. 2016 American Chemical Society.