|Title:||Physicochemical insights on alkylcarbonate-alkanol solutions||Authors:||Alcalde, Rafael
Trenzado, José Luis
|UNESCO Clasification:||2204 Física de fluidos||Keywords:||Molecular-Dynamics Simulations
Intermolecular Interactions, et al
|Issue Date:||2016||Journal:||Journal of Physical Chemistry B||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.||URI:||http://hdl.handle.net/10553/52498||ISSN:||1520-6106||DOI:||10.1021/acs.jpcb.6b02961||Source:||Journal of Physical Chemistry B[ISSN 1520-6106],v. 120, p. 5015-5028|
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