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PhD Studentship: Multiscale studies of small molecule behaviour in zeolites: the effect of framework structure and composition

University of Bath - Chemistry

Qualification Type: PhD
Location: Bath
Funding for: UK Students, EU Students
Funding amount: £15,009 UKRI annual stipend (2019/20 rate) + tuition fees + training support fee
Hours: Full Time
Placed On: 18th April 2019
Closes: 19th May 2019

Lead supervisor: Dr Alexander O’Malley, Department of Chemistry, University of Bath.

The industrial importance of zeolites in fields such as catalysis, molecular sieving and decontamination technologies is well established, with significant commercial potential in controlled release technologies for the agrochemical and pharmaceutical industries. The performance of these materials for each application is dictated by the behaviour of guest molecules upon their confinement in the zeolite pores, where a detailed understanding of adsorption and diffusion phenomena across a range of scales is crucial for their design and optimisation. The time/length scales involved may be considered as the molecular scale (dictated by direct molecular interactions with the active/adsorption site), the nanoscale (molecular mobility through the framework structure) and the microscale (mass transport through crystallites). 

Despite their wide commercial use, the effect of fundamental material characteristics such as the framework topology (defining the pore structure and diameter), the composition (i.e. Si/Al ratio, which is inversely related to the quantity of adsorption sites) on guest molecule behaviour is not accurately understood, and certainly not on a multiscale level. Fortunately, a range of complementary experimental and theoretical techniques are available to build a detailed picture of how such material characteristics may affect molecular adsorption and mobility phenomena on each scale. 

The successful applicant would study dynamical molecular behaviour in zeolites across these scales, and how it changes with framework topology and composition (beginning with industrially relevant zeolites such as ZSM-5 and zeolite Y). Small guest molecules such as water, ammonia, methane and methanol will be studied initially, which are relevant exemplars for catalysis, decontamination and controlled release applications. 

Methodologies for each scale of study include: 

Molecular scale – Quantum mechanical calculations based on density functional theory (DFT) paired with vibrational spectroscopy (both with neutrons and optical techniques). 
Nanoscale - Classical molecular dynamics simulations paired with quasielastic neutron scattering (QENS). 
Microscale – Pulsed Field Gradient NMR and gravimetric sorption studies. 

While the candidate will be encouraged to attempt a wide range of techniques, a degree of specialisation is expected eventually, and will be discussed.


Applicants should hold, or expect to receive, a First Class or high Upper Second Class UK Honours degree in a relevant subject such as Chemistry, Physics, Chemical Physics or Chemical Engineering. A master’s level qualification would also be advantageous.

Previous experience in any of the techniques mentioned in the project outline is highly desirable, along with experience in programming languages (Fortran, Python, C etc.) and with UNIX command line interfaces. 


For enquiries about the project, contact Dr Alexander O’Malley.

Apply via the University of Bath’s online application form quoting the supervisor’s name and project title in the ‘Your research interests’ section. 

See our website for more information about applying for a PhD at Bath.

Anticipated start date: 30 September 2019.

Funding Notes

UK and EU students who have been resident in the UK for 3 years prior to the start of the project will be considered for an EPSRC DTP studentship. Funding will cover UK/EU tuition fees, a stipend (£15,009 per annum, 2019/20 rate) and a training support fee (£1,000 per annum) for 3.5 years. 


J. O’Malley et al. Phys. Chem. Chem. Phys., 2016,18, 17159-17168
S. Matam, A. J. O’Malley et al. Catal. Sci. Technol., 2018, 8, 3304-3312
A. J. O’Malley et al. Chem. Commun., 2016, 52, 2897-290

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