Current projects

A compact capture process for industrial emissions: This EPSRC sponsored project combines the expertise of researchers across three universities (Edinburgh, Newcastle and Hull). At Edinburgh we are investigating the use of microwaves to regenerate the sorbent, an amine solution. Initial work has found that microwave regeneration can take place more quickly and at much lower temperatures than the usual thermal regeneration process. Our simulation work will help to inform experimental work in the research group of Xianfeng Fan (Edinburgh).

Equilibrium clustering in solution: Fluids with competing attractive short-range and repulsive long-range interaction display very rich behaviour, which is still not well understood. They are considered to be a suitable model for many soft/bio systems ranging from biomolecular solutions through to colloidal dispersions and sterically stabilised nanoparticles. With colleagues in the University of Strathclyde we have developed a novel thermodynamic model able to treat the low density phase behaviour of these systems, revealing micelle-like behaviour and new phase transitions. The model provides for a unified description of solution mesostructure and non-classical crystal nucleation.

These ideas are now being applied, via an EPSRC funded project (in collaboration with the Universities of Sheffield and Strathclyde), to study the formation of anomalously-large clusters in amine solutions and in peptide solutions, with application to the 'green' manufacture of silica and magnetite nanoparticles respectively. Equilibrium clustering in these solutions is thought to initiate the process of nanoparticle production.

Free energy calculation methods: We have developed a quite general approach to calculating the free energy of solids and fluids from Monte Carlo molecular simulations. This work has helped to understand how apparently different free energy methods are related, and among other things it could provide an opportunity to study crystallisation of framework materials and of fluids under confinement.

wetting layer absorption
polymer-platelet nanocomposites
novel free energy methods