Title: Predictive solvent extraction: computational and experimental tools for understanding gold and rhodium recovery.

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A study using a combination of computational modelling (quantum mechanical calculations and classical molecular dynamics simulations) and experimental methods (reagent synthesis, liquid-liquid extraction tests and a range of analytical techniques, including acid/base, chloride and Karl Fischer titrations, nuclear magnetic resonance spectroscopy, mass spectrometry and extended X-ray absorption fine structure spectroscopy) to define the mode of action of reagents (both from the literature and those currently used industrially) in the recovery of gold and rhodium in hydrometallurgy processes. Elucidating the mode of action of these extractant reagents is key to facilitating the development of new, improved (e.g. more selective, stronger, more sustainable) versions or to improve upon processes using existing reagents. The research programme will investigate spontaneous assembly and anion recognition of the extractants and the metal species (and any additional components, such as water), aiming to determine the structure of the assemblies formed on metal extraction and to understand how this structure allows for the extraction characteristics observed. This work links closely to the "Synthetic Supramolecular Chemistry" research theme, an area of continuing investment by the EPSRC and to the Physical Science Directed Assembly Grand Challenge network. The work also ties closely with the "Manufacturing for the Future" theme, as understanding processes to obtain critical metals from scarce minerals and secondary mining sources, whilst reducing environmental impact, is a pressing issue for global manufacturing companies. The research falls under the general fields of: inorganic chemistry, analytical chemistry, computational modelling, supramolecular chemistry, and sustainable chemistry.