PhD Studentship: Modelling Actinide Speciation in Solution with Multiconfigurational Quantum Chemistry Techniques

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Nuclear power is a central part of the UK’s plans for energy security and net zero, but the legacy of the nuclear fuel cycle remains a major challenge, with waste management alone estimated to cost over £120bn. Decommissioning, waste treatment and disposal all rely on understanding the chemical form of actinides in solution and in the environment. Oxidation state and coordination environment determine how these elements behave in the environment, and the ability to characterise actinide species with high accuracy has become increasingly important.

X-ray absorption and emission spectroscopies are highly sensitive to oxidation state, local structure and bonding. Actinide spectra are notoriously difficult to interpret due to strong multiplet and spin-orbit effects, leading to a rich spectrum. In solution the picture is further complicated by solvent, counter-ions and coordinating ligands. Multiconfigurational relativistic methods can treat these effects explicitly, and they are now the state of the art for simulating X-ray spectra of heavy elements.

In this project, the student will develop and apply multiconfigurational approaches to study actinide speciation in solution. A key part of the work will be accounting for the effects of the solution environment, combining a range of computational techniques with high-level electronic structure methods. The resulting simulations will be compared with experimental data to help interpret the spectra of different actinide species. The aim is a transferable computational framework for understanding actinide speciation under conditions relevant to the nuclear fuel cycle.

Applicants should have, or expect to achieve, at least a 2.1 honours degree or a master’s (or international equivalent) in Chemistry, Physics, or related discipline.

To apply, please contact the main supervisor, Dr Meagan Oakley - meagan.oakley@manchester.ac.uk. Please include details of your current level of study, academic background and any relevant experience and include a paragraph about your motivation to study this PhD project.

£21,805 annual tax-free stipend and tuition fees will be paid