Projects per year
Personal profile
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
Expertise related to UN Sustainable Development Goals
In 2015, UN member states agreed to 17 global Sustainable Development Goals (SDGs) to end poverty, protect the planet and ensure prosperity for all. This person’s work contributes towards the following SDG(s):
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Collaborations and top research areas from the last five years
Projects
- 1 Active
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EPSRC Network for Advanced Porous Materials at Multiple Scales (APoMM)
Engineering and Physical Sciences Research Council
1/04/23 → 31/03/26
Project: Research council
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Dynamics and Reactivity of Methanol in Zeolite H-ZSM-5
Matam, S. K., O'Malley, A., Silverwood, I. & Catlow, R., 8 Mar 2023, Modern Developments in Catalysis: Volume 2. Hutchings, G., Davidson, M., Catlow, R., Hardacre, C., Turner, N., Williams, C., Mulholland, A., Goodall, J. & Mitchell, C. (eds.). Singapore: World Scientific Publishing Co. Pte Ltd, Vol. 2. p. 219-254 36 p.Research output: Chapter or section in a book/report/conference proceeding › Chapter or section
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Methanol diffusion and dynamics in zeolite H-ZSM-5 probed by quasi-elastic neutron scattering and classical molecular dynamics simulations
Matam, S. K., Silverwood, I. P., Boudjema, L., O'Malley, A. J. & Catlow, C. R. A., 30 Oct 2023, In: Philosophical transactions. Series A, Mathematical, physical, and engineering sciences. 381, 20 p., 20220335.Research output: Contribution to journal › Comment/debate › peer-review
Open Access -
The effect of Si/Al ratio on local and nanoscale water diffusion in H-ZSM-5: a quasielastic neutron scattering and molecular dynamics simulation study
Porter, A. J., McHugh, S. L., Omojola, T., Silverwood, I. P. & O'Malley, A. J., 15 Jan 2023, In: Microporous and Mesoporous Materials. 348, 112391.Research output: Contribution to journal › Article › peer-review
Open Access -
Local and Nanoscale Methanol Mobility in Different H-FER Catalysts
Porter, A., Botchway, C., Kwakye-Awuah, B., Hernandez-Tamargo, C., Matam, S. K., Mchugh, S., Silverwood, I. P., de Leeuw, N. H. & O'Malley, A., 7 Mar 2022, In: Catalysis Science & Technology. 12, 5, p. 1663-1677 15 p.Research output: Contribution to journal › Article › peer-review
Open Access1 Downloads (Pure) -
Methanol diffusion in H-ZSM-5 catalysts as a function of loading and Si/Al ratio: A classical molecular dynamics study
Woodward, C. L. M., Porter, A. J., Morton, K. S. C. & O'Malley, A. J., 30 Apr 2022, In: Catalysis Communications. 164, 106415.Research output: Contribution to journal › Article › peer-review
Open Access5 Citations (SciVal)
Datasets
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Dataset for "A classical molecular dynamics study into the effect of Si/Al ratio and silanol nest defects on water diffusion in zeolite HY"
Porter, A. (Creator) & O'Malley, A. (Creator), University of Bath, 19 May 2021
DOI: 10.15125/BATH-01015
Dataset