Prediction of macroscopic properties of protic ionic liquids by ab initio calculations
Artikel i vetenskaplig tidskrift, 2007

We have systematically investigated combinations of anions and cations in a number of protic ionic liquids based on alkylamines and used ab initio methods to gain insight into the parameters determining their liquid range and their conductivity. A simple, almost linear, relation of the experimentally determined melting temperature with the calculated volume of the anion forming the ionic liquid is found, whereas the dependence of the melting temperature with increasing cation volume goes through a minimum for relatively short side chain length. On the basis of the present results, we propose a strategy to predict the nature of protic ionic liquids in terms of low vapor pressure and conductivity. Comparisons with previously reported strategies for prediction of melting temperatures for aprotic ionic liquids are also made. © 2007 American Chemical Society.


Henrik Markusson

Chalmers, Teknisk fysik, Kondenserade materiens fysik

J.P. Belieres

Arizona State University

Patrik Johansson

Chalmers, Teknisk fysik, Kondenserade materiens fysik

C.A. Angell


Per Jacobsson

Chalmers, Teknisk fysik, Kondenserade materiens fysik

Journal of Physical Chemistry A

1089-5639 (ISSN) 1520-5215 (eISSN)

Vol. 111 35 8717-8723


Annan teknik

Den kondenserade materiens fysik



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