Lead Chief Investigator

Drew F Parsons Applied Mathematics, RSPhysSE, Australian National University

Project Title

Subtle quantum mechanical forces of ions in solution.

Brief Description for General Publications

The project undertakes quantum chemical ab initio calculations of the dynamic polarisabilites of complex ions. These are crucial in understanding the role of nonelectrostatic van der Waals interactions between ions and surfaces, and enable the development of the theory of ion-specific effects. Applications include predicting ion specific effects on pH measurements and surface forces, central to a wide range of fields, covering biologicial systems, membranes, industrial chemistry, mining and agriculture. This project also incorporates computer simulations of polymers Polymers are an excellent example of a physical system that has been exploited industrially and is also found in nature. In particular our interest is in copolymers, where the chain is comprised of two different types of monomer. In this case some unusual and unexpected behaviour can occur depending on the properties of each of the monomer types.