UNIVERSITY OF SURREY

PhD Studentship in Chemistry

Location
Guildford, United Kingdom
Posted
27 Feb 2019
End of advertisement period
21 Mar 2019
Ref
013119
Academic Discipline
Physical Sciences, Chemistry
Contract Type
Fixed Term
Hours
Full Time

Department of Chemistry

Location:      Guildford
Fixed Term
Post Type:      Full Time
Closing Date:      Thursday 21 March 2019

Modelling the Corrosion of Spent Nuclear Fuels by DFT Methods

The project aims to predict the degree of corrosion of spent nuclear fuel by using a combination of experimental techniques and computational techniques.

Start date

1 October 2019

Duration

3 years

Funding information

The studentship will cover University fees and student stipend at normal research council (EPSRC) rates. Funding is provided for the whole duration of the PhD. This studentship forms part of TRANSCEND (Transformative Science and Engineering for Nuclear Decommissioning), which brings together a consortium of 11 universities.

Funding source

Engineering and Physical Sciences Research Council (EPSRC) via the TRANSCEND grant

About

The PhD project, supervised primarily by MS at the Chemistry Department of the University of Surrey, will seek to investigate experimentally and computationally the corrosion mechanism, including intermediates, products and reaction rates, of spent nuclear fuel (SNF) in oxidative environments.

The objective is therefore to be able to predict quantitatively the degree of corrosion and product formation as a function of time and temperature by using a combination of experimental techniques (i.e., fluorescence, Raman, EXAFS) and computational techniques (density functional theory).

The focus will be on understanding the surface chemistry of nuclear fuel, modelling the formation and dissolution of the surface oxides exposed to wet environments. The main deliverable will be an analytical, thermodynamic and kinetic description of the corrosion mechanism of U, UO2 and UOx.

Hubbard-corrected density functional theory (DFT+U) and Dynamical mean-field theory (DMFT) will be employed to provide an accurate description of structure and electronic properties of the material surface and the reactive species, predict the geometry and energetics of the local and global minima as well as the activation energies for the reactions occurring on the surface of the materials investigated.

Experimental validation performed in the group of DR will allow us to calibrate and benchmark the theoretical results against state-of-the-art measurements at the University of Surrey and partner laboratories, including laser fluorescence and Raman spectroscopy, as well as X-ray spectroscopy at synchrotron facilities (EXAFS).

This project will also benefit from parallel experimental work at the University of Bristol (Martin, Springell and Scott groups), that will supply single-crystal thin films of U oxides with a precisely defined surface orientation.

RELATED LINKS

News piece: Collaborative decommissioning research TRANSCENDS the individual approach.

Eligibility criteria

UK or EU applicants who hold a First or 2:1 UK honours degree in a relevant subject area (e.g., chemistry, physics, material science) or a good master’s degree (a distinction is usually required).

A passion for computational research, problem-solving and collaborative experimentation is required. Experience in scientific modelling and working knowledge of a programming language (e.g., Fortran, Python, C) would be highly beneficial.

How to apply

Applications can be made through the Chemistry PhD course page at the University of Surrey. Please state the project title and supervisor clearly on all applications. APPLY NOW

Application deadline

21 March 2019

Contact details

We recommend using emails for information enquiries.

Marco Sacchi, 03 AZ 02, Telephone: +44 (0)1483 686834, E-mail: m.sacchi@surrey.ac.uk.

David Read, 16 AZ 03, Telephone: +44 (0)1483 683541, E-mail: d.read@surrey.ac.uk.