Please use this identifier to cite or link to this item: http://hdl.handle.net/10553/35715
Title: Insights into glycol ether-alkanol mixtures from a combined experimental and theoretical approach
Authors: Alcalde, Rafael
Gutiérrez, Alberto
Atilhan, Mert
Trenzado, José Luis 
Aparicio, Santiago
UNESCO Clasification: 2204 Física de fluidos
Keywords: Molecular-Dynamics
Solvents
Density
1-Octanol
Package
Liquids
Issue Date: 2017
Journal: Journal of Physical Chemistry B 
Abstract: The binary liquid mixtures of glycol ethers (glymes) + 1-alkanol were characterized from the microscopic and macroscopic viewpoints through a combined experimental and theoretical study. Structuring, dynamics, and intermolecular forces were determined using density functional theory and classical molecular dynamics methods. The macroscopic behavior was studied though the measurement of relevant physicochemical properties and Raman IR studies. The changes in intermolecular forces with mixture composition, temperature, and the effects from the types of glymes as well as 1-alkanols were considered. Hydrogen bonding in the mixed fluids, its changes upon mixing, and mixture composition showed a large effect on fluids' structure and determined most of the fluids' properties together with the presence of hydrophobic domains from long 1-alkanols.
URI: http://hdl.handle.net/10553/35715
ISSN: 1520-6106
DOI: 10.1021/acs.jpcb.7b03598
Source: Journal of Physical Chemistry B[ISSN 1520-6106],v. 121, p. 5601-5612
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