Research interests
We are interested in studying ionic liquids from first principles. Ab initio-based methods are used to provide fundamental understanding of molecular, thermodynamic and transport properties of ionic liquids with the view to designing novel ionic liquids with task-specific properties. Ionic liquids of low melting point, low viscosity, high conductivity and high electrochemical stability are of particular interest as they can potentially replace traditional electrolytes/solvents in Li-metal batteries, PEM fuel cells and solar cells.
We are also interested in applying the Fragment MO approach to perform large-scale calculations of ionic liquids to study their properties in the bulk. We are looking at the long-range and short-range interactions of ionic liquids and their effect on melting point and transport properties.
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