Structure of Alkylcarbonate plus n-Alkane Mixed Fluids

被引：11

作者：

Garcia, Gregorio ^{[1
]}

Trenzado, Jose L. ^{[2
]}

Alcalde, Rafael ^{[1
]}

Rodriguez-Delgado, Ana ^{[2
]}

Atilhan, Mert ^{[3
]}

Aparicio, Santiago ^{[1
]}

机构：

[1] Univ Burgos, Dept Chem, Burgos 09001, Spain

[2] Univ Las Palmas Gran Canaria, Dept Fis, Las Palmas Gran Canaria 35017, GC, Spain

[3] Qatar Univ, Dept Chem Engn, Doha 2713, Qatar

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2014年 / 118卷 / 38期

关键词：

LIQUID DIMETHYL CARBONATE; DIETHYL CARBONATE; BINARY-MIXTURES; DIALKYL CARBONATES; ORGANIC CARBONATES; ENERGIES; BEHAVIOR; DENSITY; THERMODYNAMICS; CHEMISTRY;

D O I：

10.1021/jp506791m

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：11310 / 11322

页数：13

共 58 条

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