Advanced search
Start date
Betweenand
Related content
(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Local solvent properties of imidazolium-based ionic liquids

Full text
Author(s):
Veldhorst, Arno A. ; Faria, Luiz F. O. ; Ribeiro, Mauro C. C.
Total Authors: 3
Document type: Journal article
Source: JOURNAL OF MOLECULAR LIQUIDS; v. 223, p. 283-288, NOV 2016.
Web of Science Citations: 5
Abstract

Solubility parameters such as Hildebrand's solubility parameter or its square, the cohesive energy density ced are often not able to predict solubilities of organic compounds in ionic liquids accurately. It has been suggested that this is an effect of the structural heterogeneity that many ionic liquids exhibit due to the non-polar alkyl chains forming separate domains from the charged parts of the cation and the anion. We here calculated the partial volumes of the polar and non-polar domains in Molecular Dynamics simulations of several 1-alkyl-3-methylimidazolium nitrates and 1-octyl-3-methylimidazolium hexafluorophosphate. We used these partial volumes to calculate the ced of the polar and non-polar domains. For 1-octyl-3-methylimidazolium nitrate the internal pressures Pi of the domains were also calculated. Our results show that ced and 1); are indeed very different in the domains, and that the domains containing the hydrophobic alkyl chains have solvent parameters similar to alkanes. For the domains that contain the charged part of the ions, ced and P-i are much higher, and P-i is comparable to what is found for high temperature molten salts. The results provide a possible explanation why solubility parameters seem incorrect for many ionic liquids, and may be useful in estimating more useful values using computer simulations. (C) 2016 Elsevier B.V. All rights reserved. (AU)

FAPESP's process: 12/13119-3 - Vibrational spectroscopy in condensed phases
Grantee:Mauro Carlos Costa Ribeiro
Support Opportunities: Research Projects - Thematic Grants
FAPESP's process: 15/05803-0 - Ionic liquid structure under high pressure
Grantee:Luiz Felipe de Oliveira Faria
Support Opportunities: Scholarships in Brazil - Post-Doctoral
FAPESP's process: 14/13134-8 - A study by computational simulation of ionic liquids stress heterogeneity
Grantee:Arnold Adriaan Veldhorst
Support Opportunities: Scholarships in Brazil - Post-Doctoral