Inelastic neutron scattering to validate multi-scale catalytic reactor models

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.