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Alexander O'Malley


  • 4 SOUTH 0.10

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Research interests

My research is focused on the study of microporous materials, and the behaviour of molecules confined within them.

Microporous materials (particularly those based on zeolites) are all around us. They have applications ranging from water decontamination all the way through to catalysts in the petrochemical industry. However, the most interesting and important processes happen within their pores. This makes studying, designing and optimising these materials for each application far from easy!

To build a detailed picture of how molecules behave in these fascinating materials, we need to employ a range of techniques from the molecular scale up to the macroscale. Fortunately, between experiment and molecular modelling some very powerful combinations exist.

These include:

  • Quantum mechanical calculations in combination with vibrational spectroscopy (both optical and neutron scattering based) to study the molecular scale (active site interactions, local motions etc.)
  • Classical simulations combined with techniques such as quasielastic neutron scattering to probe behaviour on the nanoscale (diffusion, rotation)
  • Techniques such as PFG-NMR and gravimetric sorption to probe transport on larger scales, which may be complemented with coarse-grained models


Current research projects include the multiscale study of molecular behaviour in systems relevant to:

  • Catalysis for fuels/chemicals (methanol-to-hydrocarbons, fluid catalytic cracking)
  • Catalysis for the environment (NOx abatement)
  • Controlled release of drug molecules from microporous hosts
  • Decontamination of water using zeolites synthesised from natural clay minerals 


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