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Understanding hydrocarbon behaviour in realistic zeolite cracking catalysts using neutron scattering and molecular modelling

  • Full or part time
  • Application Deadline
    Sunday, February 09, 2020
  • Competition Funded PhD Project (European/UK Students Only)
    Competition Funded PhD Project (European/UK Students Only)

Project Description

The University of Bath is inviting applications for the following PhD project supervised by Dr Alexander O’Malley in the Department of Chemistry and Dr Jeff Armstrong from ISIS Neutron and Muon Science

The project will combine neutron scattering and molecular modelling techniques to study the dynamical behaviour of hydrocarbons in acidic zeolite catalysts. Candidates will have a unique opportunity to perform experiments using world class national facilities, alongside complementary modelling to gain insight into one of the most important chemical processes.

Fluid catalytic cracking (FCC) of crude oil fractions to fuels/base chemicals is one of the largest catalytic processes in the world. It is estimated that >2000 metric tons of FCC catalyst are produced per day, based primarily on acidic zeolite HY. Depleting crude oil resources, and rising CO2 levels, have driven research into increasing the efficiency of the existing process, but also tailoring the process to accommodate new feedstocks such as biomass, or even waste plastics in existing refineries.

Neutron scattering and molecular modelling is a uniquely powerful combination for studying the behaviour of relevant hydrocarbon species confined in the zeolite pores. In particular, quasielastic neutron scattering (QENS) combined with molecular dynamics simulations can probe the diffusion of molecules throughout the zeolite framework, and vibrational spectroscopy combined with quantum mechanical calculations can probe important interactions at the catalyst active site. An important step in studying these systems is to understand the effects of the catalyst regeneration process which causes significant defects due to framework damage, the presence of other FCC species (often bulky molecules which hinder diffusion) and the effect of coke deposits leading to pore blockage/catalyst deactivation.

Candidates would study these effects on the nano- and molecular scale hydrocarbon behaviour in zeolite HY catalysts. The student would also make developments in the simulation led data analysis of neutron experiments through enabling the direct reproduction of QENS observables from molecular simulations, and its integration into routine data analysis packages. The student would therefore gain a unique range of skills in catalysis, neutron scattering, molecular modelling and software development.

The project will be based in the UK Catalysis Hub in Harwell, Oxfordshire, where the student can take advantage of the world class catalyst characterisation and testing facilities, and proximity to the ISIS Neutron and Muon Source.

Candidate requirements:

Applicants should have or expect to achieve at least a 2.1 honours degree in Chemistry, Physics, Materials, Chemical Engineering or related disciplines. A master’s level qualification would also be advantageous.

Enquiries and applications:

Informal enquiries are welcomed and should be directed to Dr Alexander O’Malley, .

Formal applications should be made via the University of Bath’s online application form for a PhD in Chemistry:

More information about applying for a PhD at Bath may be found here:

Anticipated start date: 28 September 2020.

Funding Notes

UK and EU citizens, who have been ordinarily resident in the UK since September 2017, may be considered for a studentship funded jointly by the Engineering and Physical Sciences Research Council (EPSRC) and the ISIS Neutron and Muon Source (View Website) through the UK Catalysis Hub (View Website) where the student will be based.

Funding will cover UK/EU tuition fees, maintenance at the UKRI doctoral stipend rate (£15,009 per annum tax-free in 2019/20, increasing annually in line with the GDP inflator) and a training support grant (£1,000 per annum) for a period of up to 3.5 years.

How good is research at University of Bath in Chemistry?

FTE Category A staff submitted: 33.10

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

Click here to see the results for all UK universities

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