Anglia Ruskin University ARU Featured PhD Programmes
Anglia Ruskin University ARU Featured PhD Programmes

Combined experimental and computational study of high-pressure order-disorder transitions in soft crystalline materials

School of Chemistry

Dr Claire Hobday Applications accepted all year round Funded PhD Project (Students Worldwide)
Edinburgh United Kingdom Computational Chemistry Energy Technologies Inorganic Chemistry Materials Science

About the Project

A PhD studentship is available in the group of Dr Claire L Hobday (School of Chemistry, The University of Edinburgh; (

Project Summary

Solid-state materials have the potential to increase refrigeration efficiency, as well as replacing outdated greenhouse gas vapour-compression technology. [1] Globally, refrigeration accounts for 17 % of electricity usage, so there is an exciting materials chemistry challenge to replace inefficient and harmful gases with solid-state refrigerants. Refrigerant effects can be induced in solids through the application of an external field which causes a change in entropy and temperature to the system, named caloric solids. This innovative field is still in its infancy, with most recent research work focused on magneto- or electro- caloric effects. [2] The application of hydrostatic pressure to induce barocaloric effects is much less studied but offers the most promising technological advancement as a safer and less energy intensive alternative. [3]

The main aims of this PhD project are to use a combined experimental and computational approach to characterise the high-pressure behaviour of soft crystalline materials. High-pressure diffraction and calorimetry will be used to help establish how order-disorder transitions drive refrigeration effects, as well as understanding the chemical interactions which drive the pressure range of phase changes. The project will make use of central facilities such as Diamond Light Source for in-situ diffraction studies, using a variety of cells to access different pressure regimes. [4][5] The experimental data will be used to help model the system via ab initio molecular dynamics simulations, these simulations will give us a mechanistic understanding of the processes involved.

 If you are expected to be in possession of a first class or upper-second class degree (or equivalent) in Chemistry, Chemical Engineering, Physics, Geosciences or other cognate discipline before the start of the PhD, and you have an enthusiasm for crystal chemistry, a strong background in characterisation techniques (such as crystallography, calorimetry) and some computational knowledge. Please in the first instance direct informal enquiries (CV, Cover Letter, and Transcripts) to: Dr Claire L Hobday () School of Chemistry, University of Edinburgh, David Brewster Road, Edinburgh EH9 3FJ, UK.

 The position will remain open until filled.

 Equality and Diversity

The School of Chemistry holds a Silver Athena SWAN award in recognition of our commitment to advance gender equality in higher education. The University is a member of the Race Equality Charter and is a Stonewall Scotland Diversity Champion, actively promoting LGBT equality. The University has a range of initiatives to support a family friendly working environment. See our University Initiatives website for further information. University Initiatives website:

Funding Notes

The studentship is fully funded for 42 months and covers tuition fees and an annual stipend (starting at £15,285 per annum) for a candidate satisfying EPSRC criteria:
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[1] C. Aprea, A. Greco, A. Maiorino and C. Masselli, The use of barocaloric effect for energy saving in a domestic refrigerator with ethylene-glycol based nanofluids: A numerical analysis and a comparison with a vapor compression cooler, Energy, 2020, 190, 116404.
[2] X. Moya and N. D. Mathur, Caloric materials for cooling and heating, Science, 2020, 370, 797–803. /10.1126/science.abb0973
[3] F. B. Li, M. Li, X. Xu, Z. C. Yang, H. Xu, C. K. Jia, K. Li, J. He, B. Li and H. Wang, Understanding colossal barocaloric effects in plastic crystals, Nat. Commun., 2020, 11, 1–8.
[4]S. Dissegna, P. Vervoorts, C. L. Hobday, T. Düren, D. Daisenberger, A. J. Smith, R. A. Fischer and G. Kieslich, Tuning the Mechanical Response of Metal–Organic Frameworks by Defect Engineering, J. Am. Chem. Soc., 2018, 140, 11581–11584.
[5] C. J. McMonagle, D. R. Allan, M. R. Warren, K. V. Kamenev, G. F. Turner and S. A. Moggach, High-pressure sapphire capillary cell for synchrotron single-crystal X-ray diffraction measurements to 1500 bar, J. Appl. Crystallogr., 2020, 53, 1519–1523.

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