Postgrad LIVE! Study Fairs

Bristol

European Molecular Biology Laboratory (Heidelberg) Featured PhD Programmes
Anglia Ruskin University Featured PhD Programmes
Birkbeck, University of London Featured PhD Programmes
University of Glasgow Featured PhD Programmes
Karlsruhe Institute of Technology Featured PhD Programmes

A robust tool for speciation of nuclear waste: emission spectra from first principles


Project Description

Energy sustainability is one of the most pressing scientific and socio-economic problems facing the world today. Generating power from nuclear fission offers great opportunities to relinquish our reliance on fossil fuels, however there is an urgent need to address the waste streams from these processes. A significant proportion of legacy waste resides in environments with unknown chemistry, and thus a prerequisite of treatment and/or storage solutions is identification of the actinide (An) species that exist in solution, in the solid-state or sorbed onto immobile phases. Emission spectroscopy is an ideal technique for the characterisation of An species as it is non-invasive, portable and cheap. However, there is currently no robust protocol for converting the structure of emission bands into information on the coordination environment of the metal ion(s), and thus emission spectroscopy has not found widespread application in this context.
This project aims to build a library of optical fingerprints for An molecular fragments, including those important in the environment, using computational methods (post-Hartree-Fock methods such as CASSCF and DMRGSCF), and to use these model spectra to deconvolute experimental emission data to reveal the speciation of nuclear waste. The project will initially focus on U and Np compounds in a range of oxidation states, and extend to Pu towards the end of the project. The successful candidate will: (i) learn the CASSCF and DMRGSCF methods and how to determine the electronic structure of An complexes, (ii) calculate emission spectra for An species using different structural approximations, (iii) benchmark computational results by modelling experimental emission data collected in the group of Dr Natrajan, and (iv) aid in developing a method for deconvolution of multi-component experimental emission spectra.

Candidates should have, or be expect to obtain, a first class or upper-second class Masters-equivalent degree, specialising in Chemistry. Experience of computational chemistry, especially in wavefunction-based methods, would be advantageous, although training will be provided. You should be capable of working under your own initiative and working within a small research team, so excellent communication and organisational skills are also required.

Contact for further Information:
Dr Nicholas Chilton, , http://www.nfchilton.com

Funding Notes

This is a 3 year funded studentship, covering tuition fees and a stipend (£14,777 in 2018)

We expect the project to commence in September 2019.

Open to UK/EU applicants only.


References

L.S. Natrajan, “Developments in the photophysics and photochemistry of actinide ions and their coordination compounds”, Coord. Chem. Rev., 2012, 256, 1583-1603.
E. Hashem, A. N. Swinburne, C. Schulzke, R. C. Evans, J. A. Platts, A. Kerridge, L. S. Natrajan, R. J. Baker, “Emission spectroscopy of uranium(IV) compounds: a combined synthetic, spectroscopic and computational study”, RSC Advances, 2013, 3, 4350-4361.
M.P. Redmond, S.M. Cornet, S.D. Woodall, D. Whittaker, D. Collison, M. Helliwell, L.S. Natrajan, “Probing the local coordination environment and nuclearity of uranyl(VI) complexes in non-aqueous media by emission spectroscopy”, Dalton Trans., 2011, 40, 3914-3926.
R. Bradshaw, D. Sykes, L. S. Natrajan, R. J. Taylor, F. R. Livens, S. Faulkner, “Luminescence from the ligand to metal charge transfer state of the neptunyl(V) ion and its complexes in solution”, IOP Conf. Ser.: Mater. Sci. Eng., 2010, 9, 012047

Email Now

Insert previous message below for editing? 
You haven’t included a message. Providing a specific message means universities will take your enquiry more seriously and helps them provide the information you need.
Why not add a message here
* required field
Send a copy to me for my own records.

Your enquiry has been emailed successfully





FindAPhD. Copyright 2005-2019
All rights reserved.