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Physicochemical Insights on Alkylcarbonate-Alkanol Solutions
Rafael Alcalde1, Mert Atilhan2, José Luis Trenzado3
1Department of Chemistry, University of Burgos , 09001 Burgos, Spain.
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.
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