Modelling actinide speciation in solution multiconfigurational quantum chemistry techniques

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.

This 3.5-year PhD project is fully funded; students who are eligible to pay tuition fees at the Home rate are eligible to apply. The successful candidate will receive an annual tax-free stipend set at the UKRI rate (£21,805 for 2026/27) and tuition fees will be paid. We expect the stipend to increase each year. The start date is October 2027.

Equality, diversity and inclusion is fundamental to the success of The University of Manchester, and is at the heart of all of our activities. We know that diversity strengthens our research community, leading to enhanced research creativity, productivity and quality, and societal and economic impact.

We actively encourage applicants from diverse career paths and backgrounds and from all sections of the community, regardless of age, disability, ethnicity, gender, gender expression, sexual orientation and transgender status.

We also support applications from those returning from a career break or other roles. We consider offering flexible study arrangements (including part-time: 50%, 60% or 80%, depending on the project/funder).