NDLI: Effect of dielectric constant on estimation of properties of ionic liquids: an analysis of 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide

Content Provider	Royal Society of Chemistry (RSC)
Author	Lage-Estebanez, Isabel Olmo, Lourdes del López, Rafael Vega, José M. García de
Copyright Year	2015
Abstract	A series of different cationic structures based on 1-alkyl-3-methylimidazolium were combined with a single anion, bis(trifluoromethylsulfonyl)imide (CnmimNTf2, n = 1 to 12) for analyzing the quality of COSMO-RS based estimations. For this purpose, we have studied the structure as well as the estimations of several properties of one ionic liquid (IL). These estimations are obtained from polarization charge distribution in which the IL is embedded. Special attention has been paid to the effect of the dielectric constant value in the predictions. For this purpose, polarization charge density has been modeled using several values of dielectric constant, and properties have been estimated in each case. Thus, σ-profiles and, σ-potentials have been computed and used with COSMO-RS for estimating vapor pressure, as a function of temperature, as well as theoretical values of vaporization enthalpy, density, and viscosity at 298.15 K. The influence of the length of the alkyl chain of ionic liquid in the estimation of these properties has also been tested. Finally, the results have been compared with experimental data.
Starting Page	72709
Ending Page	72715
Page Count	7
File Format	HTM / HTML PDF
ISSN	20462069
Volume Number	5
Issue Number	89
Journal	RSC Advances
DOI	10.1039/c5ra11425j
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Viscosity Imide Vapor pressure Alkyl Relative permittivity Enthalpy Ion Ionic liquid
Content Type	Text
Resource Type	Article
Subject	Chemistry Chemical Engineering

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