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Odd metal clusterings and peculiar phases in nuclear extraction processes

  • Full or part time
  • Application Deadline
    Thursday, August 01, 2019
  • Competition Funded PhD Project (Students Worldwide)
    Competition Funded PhD Project (Students Worldwide)

Project Description

At the end of a nuclear reaction, many countries seek to recover unspent uranium and plutonium from the spent fuel. The most common way to do this is to dissolve the spent fuel in nitric acid, add some oil and also a special ligand. This ligand is designed to bind selectively with uranium and plutonium. These metal-ligand complexes move into the oily phase (the organic phase) leaving the other metals behind in the nitric acid. There are many examples of such processes, PUREX being the oldest, but even after 50 years of use, it is still not clear what is going on!
The first question is what the organic phase looks like. The answer seems to be that it is not a normal solution, but instead is an emulsion in which the metal-ligand complexes form clusters. How and why these clusters form is not clear. The second question is what makes for the most effective ligand? Subtle changes in the chemical structure can have surprisingly large effects on the extraction efficiency and again the underlying causes are not understood. In order to have a rational design of ligands and process conditions, it is essential to have a good theoretical understanding of the system and this is currently lacking.
This project seeks to use molecular dynamics and Monte Carlo simulation to answer these questions. In particular we wish to focus on the newest extraction processes, such as I-SANEX. By a combination of quantum mechanical calculations and molecular simulation, we will investigate how the chemical structure of the ligand affects the formation of metal clusters in the organic phase and hence the quality of the extraction process. This research will be done in close collaboration with the experimental research of Dr Clint Sharrad (Chemical Engineering & Analytical Science, University of Manchester). These experimental data will help validate the simulations and the simulations will help interpret the experimental findings. Some previous work along these lines are given in the references [1,2]
The student will receive training in the use of High Performance Computers and in the theory and practice of quantum mechanics and molecular simulation. The results will be of direct relevance to the nuclear industry.

[1] Mu, J., Motokawa, R., Akutsu, K., Nishitsuji, S. & Masters, A.J. “A Novel Microemulsion Phase Transition: Toward the Elucidation of Third-Phase Formation in Spent Nuclear. Fuel Reprocessing.” J. Phys. Chem. B 122, 1439-1452 (2018).
[2] Ivanov, P., Masters, A.J., Sharrad, C. et al. “Organic and Third Phase in HNO3/TBP/n-Dodecane System: No Reverse Micelles.” Solvent Extr. Ion Exch. 35, 251-265 (2017).

Applicants should have or expect to achieve at least a 2.1 honours degree in a physical science, an engineering discipline or mathematics.

Funding Notes

This is open to self-funded students and those who apply for and get a scholarship. Any scholarship funding will be in competition with other projects.

How good is research at University of Manchester in Aeronautical, Mechanical, Chemical and Manufacturing Engineering?
Chemical Engineering

FTE Category A staff submitted: 33.90

Research output data provided by the Research Excellence Framework (REF)

Click here to see the results for all UK universities

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