News

Hongjun Liu publishes paper on vaporization enthalpy of ionic liquids in J. Phys. Chem. B

We published a paper with several collaborators (Sergey Verevkin and co-workers in Rostock, Ingo Krossing and co-workers in Freiburg and Roland Kalb at Proionic in Austria) showing that the highly scattered experimental data on enthalpy of vaporization for a series of alkylimidazolium NTf2 ionic liquids can be made to appear much less "scattered" if the data are properly analyzed when extrapolating to a reference temperature of 298K. Two simple methods for doing the temperature adjustment are proposed. We also find that, although our molecular simulations see evidence for aggregation of alkyl tails when chains are longer than C4, this does not result in any breaks in the linear dependence of vaporization enthalpy of chain length. Both the simulations and experiments predict that vaporization enthalpy follows a simple group additivity rule not so different from many common liquids.

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The figure on the left shows the contributions to the enthalpy of vaporization for alkylimidazolium NTf2 ionic liquids from van der Waals interactions (circles), Coulombic interactions (squares) and intramolecular contributions (diamonds). The total enthalpy is shown as triangles.

For more information, see:Sergey P. Verevkin, Dzmitry H. Zaitsau, Vladimir N. Emel’yanenko, Andrei V. Yermalayeu, Christoph Schick, Hongjun Liu and Edward J. Maginn, Safak Bulut and Ingo Krossing, and Roland Kalb “Making Sense of Enthalpy of Vaporization Trends for Ionic Liquids: New Experimental and Simulation Data Show a Simple Linear Relationship and Help Reconcile Previous Data”,Journal of Physical Chemistry B,2013, 117, 6473-6486.http://dx.doi.org/10.1021/jp311429r

Marta Batista joins the group

Marta Batista, a graduate student in Prof. Joao Coutinho's group at the University of Aveiro. She is visiting our group for several months and is working on simulations of sugars dissolved in ionic liquids. Welcome Marta!

Amir Vahid takes postdoc at Northwestern

Dr. Amir Vahid left the group recently to take a postdoc position with Prof. Bartosz Grzybowski at Northwestern University. We wish Amir all the best!

Edward Maginn 2014ed@nd.edu