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Title: Physicochemical insights on alkylcarbonate-alkanol solutions
Authors: Alcalde, Rafael
Atilhan, Mert
Trenzado, José Luis 
Aparicio, Santiago
UNESCO Clasification: 2204 Física de fluidos
Keywords: Molecular-Dynamics Simulations
Dimethyl Carbonate
Thermodynamic Properties
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.
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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