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I am investigating the structural response of relatively simple molecular solids when exposed to extremes of pressure and
temperature.
This research falls into two areas:
High pressure crystallographic techniques and the PIXEL method are being employed to observe intermolecular interactions present in the solid state and thus rationalise changes in molecular conformation in terms of these forces (coulombic, polarisation, dispersive and repulsive). These studies highlight the potential for the use of pressure in the field of crystal engineering.
It is likely that phase transformations are manifested in localised regions of a crystal before propagation throughout the whole lattice. By modelling the pair distribution function from neutron total scattering data, changes in local structure (as opposed to the time-average structure) can be monitored as the material approaches a temperature-induced transition. Solid-state molecular dynamics simulations are also being used to calculate the predicted pair distribution functions for comparison with the experimental data.