Development of synthetic pathways to isotopically substituted compounds, supporting the study of liquid structure of electrolytes and other functional liquids by neutron scattering

The characteristics of functional liquid materials, from electrolytes in batteries, through solutions of peptides and pharmaceutical formulations, to lubricants under shear, depend on the short-range interactions between neighbouring molecules and ions. These give rise to the characteristic local structure of liquids, and shape their properties.

The liquid structure is more challenging to measure than solid, crystalline materials, but can be uniquely probed by combining neutron diffraction with isotopic substitution, most significantly using H/D-substitution to take advantage of the differential scattering cross-sections between of the isotopes. The STFC ISIS Neutron and Muon Source at the Rutherford Appleton Laboratory (Oxfordshire, UK) is the world leading facility for neutron scattering studies, spearheading the study of Disordered Materials: liquids and glasses. Recent upgrades to hardware and software provisions make ISIS the perfect place to study complex liquids. Currently, the greatest challenge in the study complex functional liquids is the limited supply of isotopically-substituted materials.

This project, developed jointly by the QUILL Research Centre at Queen’s University Belfast and the Deuteration Facility at ISIS, aims to address this synthetic bottleneck through the development of robust, accessible procedures for the synthesis of deuterated analogues of functional liquids of high scientific interest: ionic liquids, electrolytes, and solutions of frustrated Lewis pairs. The student will work between QUILL and ISIS, developing and adapting deuteration methods and known synthetic procedures to prepare deuterated small molecule components and intermediates for study through neutron scattering. They will gain experience in characterisation using a wide range of complementary analytical techniques, including multinuclear NMR and vibrational spectroscopy, mass spectrometry and chromatography. They will be involved in structural studies at ISIS, data analysis using specialised software (EPSR and Dissolve) and in international collaborations with research groups working on batteries and main group catalysis.

Funding for this project is for 3.5 years and applicants should contact Professor Gosia Swadzba-Kwasny (m.swadzba-kwasny@qub.ac.uk) for any queries related to the project. 

Applications will only be considered if they are submitted via the QUB Direct Application portal https://myportal.qub.ac.uk/SignIn?ReturnUrl=%2Fpg-admission-application-list%2F