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Title: Structure of alkylcarbonate + n-alkane mixed fluids
Authors: García, Gregorio
Trenzado, José L. 
Alcalde, Rafael
Rodríguez-Delgado, Ana
Atilhan, Mert
Aparicio, Santiago
UNESCO Clasification: 2210 Química física
Keywords: Fluídos
Issue Date: 2014
Publisher: 1520-6106
Project: Estudio Experimental Teórico de Diversas Propiedades Termofísicas de Sistemas Líquidos Binarios Carbonato de Alquilo+Alcano en Un Intervalo Moderado de Temperaturas. 
Journal: Journal of Physical Chemistry B 
Abstract: The properties of dialkylcarbonate + n-alkane mixed fluids were studied both from macroscopic and from microscopic viewpoints using thermophysical measurements combined with classic molecular dynamics simulations and DFT quantum chemistry studies. The objective of this study is a whole range characterization of dialkylcarbonate-containing systems as fuel oxygenated additives. The reported results allowed analyzing the structure, dynamics, and intermolecular forces in these systems as a function of composition and temperature, paying attention to the mechanism of carbonate–n-alkane interaction for understanding the role of dialkylcarbonates in fuel properties.
ISSN: 1520-6106
DOI: 10.1021/jp506791m
Source: Journal of Physical Chemistry B [ISSN 1520-6106], v. 118, p. 11310-11322
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