Chemistry: Fully Funded EPSRC and TATA Steel PhD at Swansea: Computational chemistry

  • Phd
  • Full cost of tuition fees and an annual stipend
  • 18 March 2022

Chemistry: Fully Funded EPSRC and TATA Steel PhD Scholarship: Computational chemistry supported investigation of sustainable organic coatings for next generation coated steel products

Funding providers: Engineering and Physical Sciences Research Council (EPSRC) and TATA Steel

Subject areas: Chemistry, Computer Science

Project start date:

  • 1 October 2022 (Enrolment open from mid-September)


  • Dr Francisco Martin-Martinez (academic)
  • Christopher Mills (industrial)
  • Dr Ian Mabbett (academic)

Aligned programme of study: PhD in Chemistry

Mode of study: Full-time

Project description:

Global challenges associated with resource scarcity, climate change, overpopulation and overconsumption have resulted in recent global and regional initiatives such as the United Nation’s 2030 Agenda with the sustainable development goals (SDGs), and the European Green Deal. Such initiatives, in parallel with social concerns, have finally highlighted the importance of driving sustainability across most of the sectors of our society. Aligning with these ambitions of achieving climate neutrality by 2050, implementing circular economy principles, reducing waste, and increasing materials efficiency and resiliency, the steel industry must make pioneering changes towards new product and process developments for all its upstream and downstream value chain operations. To this end, this project aims to computationally design sustainable organic coated steel (OCS) products with tailored functional properties that meet operational performance while addressing environmental and social concerns. Atomistic modelling methods, from Density Functional Theory (DFT) calculations to Molecular Dynamics simulations, in combination with machine learning (ML) algorithms and big data analytical techniques are expected to be used and/or developed during the project. Thus, experience with DFT, MD, ML and/or python programming are desired. Tata Steel is one of the World’s leading steel producers, with steelmaking in Port Talbot in Wales and manufacturing and distribution operations across the UK . The company supplies high-quality steel products to the most demanding markets, including construction and infrastructure, automotive, packaging and engineering. Tata Steel works closely with customers to develop new steel products which give them a competitive edge. The Tata Steel group is among the top global steel companies with an annual crude steel capacity of 34 million tonnes. It is one of the world’s most geographically-diversified steel producers, with operations and a commercial presence across the world. The group’s turnover (excluding its South East Asia operations) in the year ending 31st March 2020 was US $19.7 billion.


Candidates must normally hold an undergraduate degree at 2.1 level in chemistry or a related subject, or a master’s degree with a minimum overall grade at ‘Merit’ in chemistry or a related subject (or Non-UK equivalent as defined by Swansea University).

English Language requirements: If applicable – IELTS 6.0 overall (with at least 5.5 in each individual component) or Swansea recognised equivalent.

This scholarship is open to candidates of any nationality.


Please note that the programme requires some applicants to hold ATAS clearance, further details on ATAS scheme eligibility are available on the UK Government website.

ATAS clearance IS NOT required  to be held as part of the scholarship application process, successful award winners (as appropriate) are provided with details as to how to apply for ATAS clearance in tandem with scholarship course offer.


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This scholarship covers the full cost of tuition fees and an annual stipend of £20,000.

Additional research expenses will also be available.


Please visit our website for more information.

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