ISIS Neutron and Muon Source Data Journal

Inelastic neutron scattering to validate multi-scale catalytic reactor models

Abstract: Large-scale simulations of chemical reactions and processes are invaluable for optimising product yields, lowering energetic and financial costs, and ensuring the safe operation of a catalytic process. As such simulations, combining multiple length scales such as Computational Fluid Dynamics (CFD), Molecular Dynamics (MD), and Density Functional Theory (DFT) are vital for developing more sustainable chemical processes. In this proposal we will use inelastic neutron scattering to validate our DFT calculations, before incorporating into our unique multiscale reactor models, to test on propane diffusing through a bed of a microporous zeolite; SAPO-34. Optimising catalytic industrial processes, and accelerating scale up of emerging technologies, relies heavily on in silico predictions and simulations, the precision of which depends on the accuracy of computational models. In particular, multiscale models predict variations in local flows and temperatures, within a catalytic fixed bed reactor, over a wide length scale (mm to m), while simultaneously kinetic models predict product and reagent concentrations. We are currently working to harmonise a computational model that covers both the macroscopic, and microscopic length scales, by combining DFT and CFD models. This INS study will provide experimental data for the binding of propane into the pores to create a hybrid model.

Principal Investigator: Dr Matthew Potter
Local Contact: Dr Hamish Cavaye
Experimenter: Dr Lindsay-Marie Armstrong
Experimenter: Mr Maciej Walerowski
Experimenter: Miss Victoria Hewitt

DOI: 10.5286/ISIS.E.RB2420126

ISIS Experiment Number: RB2420126

Publisher: STFC ISIS Neutron and Muon Source

Data format: RAW/Nexus
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Data Citation

The recommended format for citing this dataset in a research publication is as:
[author], [date], [title], [publisher], [doi]

For Example:
Dr Matthew Potter et al; (2025): Inelastic neutron scattering to validate multi-scale catalytic reactor models, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB2420126

Data is released under the CC-BY-4.0 license.