PhD Studentship: Mechanistic understanding of the formation of squaric acid based functional organic multi-component materials

Closing Date: 29 April 2024 at 23:59

Eligibility: UK Applicants only

Funding

EPSRC Doctoral Training Partnership Studentship offering the award of fees, together with a tax-free maintenance grant of £19,237 per year for 3.5 years. 

Lead Supervisor’s full name and email address

Dr Anuradha Pallipurath – [email protected]

Co-supervisor name: Professor Sven Schroeder – [email protected]

Project summary

Are you interested in working in a large collaborative team towards advancing the understanding of how molecules interact during the crystallisation process?

Are you interested in pioneering the use of new operando characterization techniques based on X-ray diffraction/scattering and Raman scattering?

How organic molecules behave in solution and how they form crystals, has great impact on their production, processability and stability. The project focuses on known a functional material forming squaric acid with coformers that produce materials with properties such as thermochromism, electrochromism with an aim to work towards advancing the understanding of its crystallisation in solution. With a particular focus on the intermolecular interaction of molecules in the solution-state, this project hopes to better understand the role of the method of crystallisation on the properties of the functional material formed.

This PhD studentship is jointly funded by the School of Chemical and Process Engineering at the University of Leeds (UoL) and by Diamond Light Source (DLS). The successful student will spend 50% of their time at the UoL and the other 50% across crystallography beamlines I11 (High resolution powder X-ray diffraction) and I15-1 (X-ray Pair Distribution Function – XPDF).

You will have the opportunity to interact with a multidisciplinary team and the outcomes of your research will serve a wide community of researchers working in pharmaceuticals. Your research will be advised by Dr Anuradha Pallipurath  and Prof Sven L.M.Schroeder at the University of Leeds, Dr Lucy Saunders at the I11 beamline and Dr Daniel Irving at the XPDF(I15-1) beamline of the Diamond Light Source.

Particle engineering is a key area that drives forward materials research. Be it the crystallisation of materials from solution or their interaction as solid-state particles, is dominated by inter-molecular interactions.  These interactions govern not only the functional form of the final product but also the processing conditions. Hence it is vital to understand the inter-molecular interactions that dominate the crystallisation process. With advances in X-ray sources and detector technology as well as computing power, it is now possible to follow crystallisation from solution and arrive at an experimentally validated solution structure model to enable us to identify key inter-molecular interactions and hence control them. 

The studentship will entail developing methods using X-ray pair distribution function analysis (XPDF) and Raman spectroscopy (PRS) to identify these inter-molecular interactions on model systems and apply them to in situ manufacturing conditions. Correlation of inter-molecular interactions arising from molecular conformations observed by PRS to local structure as observed by XPDF, will aid improvements in predictive design of functional materials and hence their manufacturing. There will also be opportunity to carry out electron diffraction and X-ray spectroscopic analysis on these systems.

Entry requirements

First or Upper Second Class UK Bachelor (Honours) or equivalent

Subject Area

Chemical & Process Engineering, Materials Science, Data Analysis, Applied Physics

Keywords

X-ray Scattering, Crystal Engineering, Raman Spectroscophy, Synchroton Light Source