PhD Studentship: Machine Learning Methods in Crystal Structure Prediction



This scholarship is funded by Swansea University and SUSTAIN (EPRSC Future Manufacturing Research Hub).

Start date: October 2021

Expected interview date: w/c 5 July 2021

Subject areas: Energy, Foundation Industry, Engineering, Physical Sciences

Project description: 

The provision of heat accounts for approximately half of the total energy consumed in the UK, with 434 TWh (~57%) of this total consumed within domestic homes via space heating and hot water usage. The primary source for this energy is the combustion of gas, a methodology which is unsustainable in the long term due to depleting resources, rapidly approaching climate change targets and a ban on the installation of gas boilers in UK new build homes. Between 20 and 50% of industrial waste heat is vented to the atmosphere, losing a huge amount of energy that could potentially be reused to provide heat for process or space heating applications.

SUSTAIN and SPECIFIC IKC are currently working with the UK steel industry to capture and reuse this waste heat via Thermochemical storage (TCS) and release technologies, that could be used to impact on the above issues through the provision of domestic heating with limited primary energy production requirements. These storage materials, such as SIM (Salt in Matrix) technologies, have been researched for a number of years as an Inter-seasonal storage option, which operate via the dehydration and rehydration of the chemical salt, utilising the associated endo- and exothermic reactions to provide the storage and release of thermal energy with the output currently focused upon the delivery of hot air.

The focus of the current project will be to investigate and optimise the discharge of novel SIM material sets to allow the production of hot water compatible with a UK domestic scenarios. This will cover both the material characterisation and assessment along with the development of novel systems to generate hot water.

The research engineer will:

  • Perform short- and long-term discharge tests of SIM materials varying moisture inputs, flow rates and material constituents
  • Investigate pulsed cycles using combinations of hydrated and dry air inputs
  • Investigate the generation of domestic hot water from the developed material sets
  • Characterise the material changes as a result of the varying input parameters using microscopy, XRD and other suitable techniques
  • Support ongoing industrial projects looking to capture and utilise industrial waste heat

The selected candidate will be part of an established and expanding heat storage group based at the SPECIFIC IKC, Swansea University.

Please apply here.


Candidates should hold a minimum of an upper second class (2:1) honours degree (or its equivalent) in Materials Science and Engineering or Chemistry/Chemical Engineering. However, any Science or Engineering discipline with relevant experience will be considered.

We would normally expect the academic and English Language requirements (IELTS 6.5 overall with 5.5+ in each component) to be met by point of application. For details on the University’s English Language entry requirements, please visit –