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Doctoral student in a lab

Development of a meta-heuristic algorithm for MOF crystal structure prediction

  • School: School of Science and Technology
  • Study mode(s): Full-time
  • Starting: 2023
  • Funding: UK student / EU student (non-UK) / International student (non-EU) / Fully-funded

Overview

Functional porous materials based on two- and three-dimensional coordination polymers are conceptually the result of a fantastic Lego game. Indeed, their crystalline framework is the result of the arrangement of elementary components: a metal site, associated with a (redox) ligand, and a counter-ion inserted into the cavities of the metal-ligand framework. The intimate association of these three components metal, ligand and counter-ions, in a key-lock type game, modulates the material's physico-chemical properties: crystallinity, network topology, conducting behaviour, magnetic order, catalytic activity, etc. Exploring the possibilities of such an ensemble by usual methods, whether experimental or theoretical, is dizzying. A change of paradigm is thus required.

In this joint project between Nottingham Trent University and Université de Poitiers, France, which will lead to a Dual Award PhD, we propose to elaborate a methodology to design and develop Functional Metal Organic Frameworks (MOFs) by an intelligent exploration of the whole set of possibilities issuing from combinations of metal/ligand/counter ions. Along with Prof Gilles Frapper (Université de Poitiers, France) we will extend and integrate the AuToGraFS structure builder with the XTalOpt evolutionary algorithm and machine-learned potentials to build a fully open-source multi-component MOF structure search platform. Then, we will focus on the prediction of new MOFs with designed properties thanks to selected fitness functions (band gap, thermoelectric, magnetism...).

Entry qualifications

Applicants should hold, or be expected to hold, an UK Master’s degree (or UK equivalent according to NARIC) with a minimum of a commendation, and/or a UK 1stClass / 2.1 Bachelor’s Honour’s Degree (or UK equivalent according to NARIC).

How to apply

The deadline for this project is Friday 9 December 2022. For a step-by-step guide and to make an application, please visit our how to apply page.

Fees and funding

Joint project between Nottingham Trent University and Université de Poitiers, France, which will lead to a Dual Award PhD.

The project is a fully funded at UKRI level including a 3 year stipend.

Guidance and support

Further guidance and support on how to apply can be found on our apply page.

Still need help?

Dr Matthew Addicoat