Atomistic simulation of ionic liquids containing pyridinium and triazolium cations

I&EC 41

Edward J. Maginn, ed@nd.edu, Department of Chemical and Biomolecular Engineering, University of Notre Dame, 182 Fitzpatrick Hall, Notre Dame, IN 46556
We present the results of atomistic simulations of pyridinium- and triazolium-based ionic liquids. We model thermophysical properties and phase behavior of these liquids and compare our results with experimental data. The simulations give insight into the structure of these liquids as well as the chemical characteristics responsible for their macroscopic properties.
 

Ionic Liquids: Not Just Solvents Anymore OR Ionic Liquids: Parallel Futures (Sponsored by Green Chemistry and Engineering, Separation Science and Technology and Novel Chemistry with Industrial Applications Sub-Divisions)
1:30 PM-5:45 PM, Sunday, 26 March 2006 Georgia World Congress Center -- B314, Oral

Division of Industrial and Engineering Chemistry

The 231st ACS National Meeting, Atlanta, GA, March 26-30, 2006