NMR and computational studies of dynamics in molecular solids

Background

The Solid-State NMR research group develops methods, theory and applications of Nuclear Magnetic Resonance to solid samples. The technique is directly comparable with conventional solution-state NMR, but with the difference that samples are usually packed into rotors which are spun at speeds of 5–60 kHz. Durham is a centre of expertise in the area, having three high-field NMR spectrometers dedicated to solid-state NMR.

Project description

Although dynamics are often key to interesting functional behaviour, “disorder” is treated as an unwelcome complication in conventional diffraction crystallography. NMR is a powerful probe of dynamic processes, particularly in the solid state where the dynamics is not obscured by Brownian motion. However NMR observables, such as linewidths and relaxation times, provide very narrow windows (and ones that are averaged over time and space) to characterize dynamics. To address this we have increasingly been using molecular dynamics simulations to rationalize NMR observations (for example, Ilott et al., J. Am. Chem. Soc. 192 (2010) 5179).
This project will extend this work to exploit the capability of new NMR probes to measure diffusion rates. Such processes are important in many host-guest systems, such as water in pharmaceutical solvates and alkane guests in urea-inclusion systems. NMR experiments will provide rates for translational and rotational diffusion, but the real novelty will lie in directly linking the experiments to molecular-level motion from MD simulation, rather than traditional approaches based on artificial models. We already have a number of systems that have been well characterised by conventional techniques, and so the reward-to-risk ratio is very favourable. Applications will focus on pharmaceutical materials, where the group has significant expertise.

Studentship profile

This project involves a mix of experimental work, analysis and computation. Good computational skills and an interest in materials is essential for this project. Alternative projects for applicants interested in NMR theory or more applied work would involve developing large-scale simulations of RF decoupling in solids or “NMR crystallography” of pharmaceutical solids respectively. All applicants should be comfortable with computing and be enthusiastic problem solvers. Applicants should have (or expect to obtain) at least the equivalent of a UK 2.i honours masters level degree in Chemistry / Chemical Physics. The position is available from October 2015, and the studentship is tenable for 39 months.

Past members of the NMR group have readily found employment in R&D positions (often within the pharmaceutical industry) or academic postdocs thanks to their knowledge of a range of characterisation techniques and skills.

Due to funding restrictions the position is only open to applicants from the UK, although particularly strong applications from other EU countries can be considered.

For more information, visit our web site and that of the National Service in solid-state NMR that we run:
www.dur.ac.uk/solids.nmr
www.dur.ac.uk/solid.service

Interested applicants should contact Dr Paul Hodgkinson ([Email Address Removed]) with a covering letter and CV, including the names of two suitable referees (academic or placement/project supervisors). Informal enquiries in advance of a formal application are very welcome.

Early applications before at latest the 31st January are strongly encouraged. The position is likely to be filled if a suitable candidate is identified, and funding may not be available after this date.