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Towards predicting and tailoring properties of energetic materials

  • Full or part time
  • Application Deadline
    Applications accepted all year round
  • Funded PhD Project (European/UK Students Only)
    Funded PhD Project (European/UK Students Only)

Project Description

Energetic materials (explosives, propellants and pyrotechnics) are used in a broad range of public and private sector applications. The design of novel, safe materials is therefore of critical importance. At present, the development of new energetic materials requires production and experimental testing, with a posteriori rationalization of its properties. This poses obvious safety hazards, yields limited fundamental understanding of structure/property relationships, and does not permit the targeted design of new materials with tailored properties.

Recent work in our group has shown that mechanical impact sensitivity can be predicted from first principles simulation if the crystal structure of a material is known. [1-3] Combining this modelling ability with advanced crystal structure prediction tools [4-6] therefore offers the potential to computationally design new energetic materials with tailored properties, and to explore the broader relationship between structure, energetic power and material safety.

The successful candidates will possess, or expect to obtain, a first class or upper-second class undergraduate degree (or equivalent) in chemistry. Essential qualities include a strong background in computational modelling. Other essential attributes are good presentation and communication skills (written and oral). In the first instance, informal enquiries (accompanied by a CV) should be directed to: Prof. Carole Morrison, School of Chemistry, University of Edinburgh, David Brewster Road, Edinburgh EH9 3FJ, UK. Email: and Prof. Graeme Day, School of Chemistry, University of Southampton, Southampton, SO17 1NX, Email:

Formal applications to Edinburgh are made through the University’s EUCLID system. http://www.chem.ed.ac.uk/studying/postgraduate-research/applications-and-entry-requirements
Formal applications to Southampton are made through:
(Specify “PhD Chemistry (Full time)” as the programme. Please enter Graeme Day under the Topic or Field of Research.)

The positions will remain open until filled and are available to start any time.

The University of Edinburgh 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: https://www.ed.ac.uk/equality

The University of Southampton and the School of Chemistry both hold Athena SWAN Silver Awards, reflecting their commitment to equality, diversity and inclusion, and particularly to gender equality.

Funding Notes

The two studentships (one based at Edinburgh, one in Southampton) are fully funded by the U.S. Air Force for 3.5 years, covering tuition fees and an annual stipend (starting at ca. £15k per annum) for a candidate satisfying EPSRC’s criteria (View Website). Together, the students will develop a computational screening methodology for energetic materials discovery. The student based in Edinburgh will develop the first principles simulation of impact sensitivity and the Southampton student will develop the use of crystal structure prediction.


: [1] Michalchuk, A. A. L, Trestman, M. Rudic S., Portius, P., Fincham P. T., Pulham C. R. and Morrison C. A., Predicting the reactivity of energetic materials: an ab initio multi-phonon approach, J. Mat. Chem. A., 2019, 7, 19539. [2] Michalchuk, A. A. L.; Fincham, P. T.; Portius P.; Pulham, C.R.; Morrison, C.A. A Pathway to the Athermal Impact Initiation of Energetic Azides, J. Phys. Chem. C., 2018, 123(34), 19395-19408. [3]. Michalchuk, A. A. L.; Rudic, S.; Pulham, C. R.; Morrison, C. A. Vibrationally Induced Metallisation of the Energetic Azide α-NaN3, Phys. Chem. Chem. Phys., 2018, in press. [4] Pulido, A., Chen, L., Kaczorowski, T., Holden, D., Little, M. A., Chong, S. Y., Slater, B. J., Mcmahon, D. P., Bonillo, B., Stackhouse, C. J., Stephenson, A., Kane, C. M., Clowes, R., Hasell, T., Cooper, A. I., and Day, G. M., Functional materials discovery using energy-structure-function maps, Nature, 2017, 543, 657-664. [5] Case, D. H., Campbell, J. E., Bygrave, P. J. and Day, G. M., Convergence properties of crystal structure prediction by quasi-random sampling, J. Chem. Theory and Comput., 2016, 12, 910-924, [6] Yang, J., De, S., Campbell, J. E., Li, S., Ceriotti, M., and Day, G. M., Large-Scale Computational Screening of Molecular Organic Semiconductors Using Crystal Structure Prediction, Chem. Mater., 2018, 30, 4361-4371.

How good is research at University of Edinburgh in Chemistry?
(joint submission with University of St Andrews)

FTE Category A staff submitted: 43.30

Research output data provided by the Research Excellence Framework (REF)

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