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The second main part of our work relates to applications involving industrial and other applied chemistry problems. Many different tools are used in projects in which the aim is often to correlate observed chemical behaviour with calculated molecular properties. Examples are:

One project is concerned with potential replacements for CFCs (chlorofluorocarbons), such as partially fluorinated alkanes and ethers, and we developed a structure-activity relationship for the residence time of these molecules in the troposphere. This project is with David Cooper (Liverpool) and now also with Dudley Shallcross at Bristol.
Together with David Cooper (Liverpool) novel techniques based on momentum-space concepts have been used to rationalise biological activity. Applications here include the anti-HIV activity of various phospholipids in C8166 T-lymphoblastoid cells.
We have also developed a general purpose equations of state code for minerals and melts of importance to the commercial explosives industry and now part of a general hydrodynamics code used by engineers in the field.
Our most recent project is the atomistic simulation, via molecular dynamics, of wetting of surfaces and the effect of adding surfactants to these droplets (sponsored by SYNGENTA), with Terry Cosgrove.

A droplet

Collaborators

A very important aspect of all this work is the close collaboration with many other research groups, in particular the theory groups of Dr. D.L. Cooper (Liverpool), Dr. W.C. Mackrodt (St. Andrews), Dr. John Purton (Daresbury), and the Theoretical Chemistry Groups at the University of Buenos Aires and Comodoro Rivadavia, in particular Drs. G.D. Barrera, J.A.O. Bruno and M.R. Soriano. A new pastime has been long timescale simulations with Prof. John Harding (Sheffield)

Links with experimentalists include collaborative projects with Prof. J.D. Blundy (Bristol), Prof. Mike Ashfold and Dr. Paul May (Bristol), and Prof. Svein Stølen (Oslo).

This is by no means a completel list, there are more underway!