title: 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.
authors.affiliation: Department of Chemistry, University of Burgos , 09001 Burgos, Spain.
authors.forename: Rafael
authors.initials: R
authors.lastname: Alcalde
authors.affiliation: Department of Chemical Engineering, Qatar University , P.O. Box 2713, Doha, Qatar.
authors.forename: Mert
authors.initials: M
authors.lastname: Atilhan
authors.affiliation: Departamento de Física, Universidad de Las Palmas de Gran Canaria , 35017 Las Palmas G.C., Spain.
authors.forename: José Luis
authors.initials: JL
authors.lastname: Trenzado
authors.affiliation: Department of Chemistry, University of Burgos , 09001 Burgos, Spain.
authors.forename: Santiago
authors.initials: S
authors.lastname: Aparicio