SALR fluids: Fluids with competing attractive short-range and repulsive long-range interactions (SALR) display very rich behaviour, which we are only now uncovering. They are considered to be a suitable model for many soft/bio systems ranging from small molecule, biomolecular and polymer solutions through to colloidal dispersions. Ongoing work aims to understand the behaviour of SALR mixtures, including SALR mixtures at surfaces. We use a range of techniques, from Monte Carlo and molecular dynamics simulations through to density functional theory and integral equation methods.
Adsorption: The adsorption of fluids within porous materials is important for many technologies, from carbon capture to micro-sensors. Again, a range of methods are available to study equilibrium adsorption, from Monte Carlo simulation to density functional theory.
Free energy calculation methods: We have developed a quite general approach for 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.
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