Computational study of the structures and dynamics of ions in solution

Theoretical and computational study of the hydration (in finite nano-droplets and in bulk solutions) of complex flexible molecules, including polymers (e.g. polymer brushes) and biomolecules - investigating conformational structure, dynamical and diffusion properties. The effect of adding other species (e.g. ions), and the dependence on ionic concentration, pH, temperature etc. will also be studied. Computations will involve a combination of force field and Density Functional Theory calculations, global optimisation (using Monte Carlo and Genetic Algorithm methods), energy landscape exploration and molecular dynamics simulations. Computational results will be compared with experimental measurements (e.g. solution NMR and gas phase experiments), as appropriate.