Computational modelling can both fill in the gaps left by experiment and guide new experimental research. The Morrison group aims to improve efficiency and understanding in research in key areas by exploiting the synergistic relationship between computation and experiment. Current projects have a strong industry focus.
Exploring structure-property relationships
Work involves modelling the response of molecular crystalline materials, including energetic materials, to mechanical impact, heat, pressure and light. This is crucial to enhance our understanding of the properties of new and existing materials, as well as to developing new materials with targeted applications.
Developing computational screening capacities for new energetic materials applications
This work focusses on using computational methods to guide research into new materials with targeted applications. One major focus is on double base propellants, which are highly dependent on lead-based additives to control the propellant burn rate. In-coming legislation will soon ban the use of these additives, however, and with few suitable alternatives, work here has focused on developing computational models that account for the combustion chemistry; the resulting markers are then exploited to screen lead-free materials as potential replacements.
Metal recovery by solvent extraction processes
It is crucially important to efficiently recover waste metals from ores and technology waste for the many uses that precious and rare earth metals have in our daily lives. Hydrometallurgy is a widely adopted industrial method to recover metals from acid-leached solutions using ligands that selectively bind to different metal ions according to differences in their size, shape and charge. Here, computational modelling directly feeds into ligand design, as well as rationalising the structures of complex aggregates that form in the solution.