Connecting theory and simulation with experiment for the study of diffusion in nanoporous solids

BC Bukowski, FJ Keil, PI Ravikovitch, G Sastre… - Adsorption, 2021 - Springer
Nanoporous solids are ubiquitous in chemical, energy, and environmental processes, where
controlled transport of molecules through the pores plays a crucial role. They are used as …

Neutron scattering studies of heterogeneous catalysis

X Yu, Y Cheng, Y Li, F Polo-Garzon, J Liu… - Chemical …, 2023 - ACS Publications
Understanding the structural dynamics/evolution of catalysts and the related surface
chemistry is essential for establishing structure–catalysis relationships, where spectroscopic …

Challenges in modelling dynamic processes in realistic nanostructured materials at operating conditions

V Van Speybroeck - … Transactions of the Royal Society A, 2023 - royalsocietypublishing.org
The question is addressed in how far current modelling strategies are capable of modelling
dynamic phenomena in realistic nanostructured materials at operating conditions …

[HTML][HTML] Atomic-scale understanding of oxidation mechanisms of materials by computational approaches: A review

X Zhang, P Zheng, Y Ma, Y Jiang, H Li - Materials & Design, 2022 - Elsevier
The urgent requirement of minimising the worldwide cost of corrosion, accompanied by the
increasingly pivotal role of advanced oxide materials, highlights the importance of …

Molecular behaviour of methanol and dimethyl ether in H-ZSM-5 catalysts as a function of Si/Al ratio: a quasielastic neutron scattering study

T Omojola, IP Silverwood, AJ O'Malley - Catalysis Science & …, 2020 - pubs.rsc.org
The dynamical behaviour of methanol and dimethyl ether in H-ZSM-5 catalysts of differing
Si/Al ratios (36 and 135) was probed using quasielastic neutron scattering to understand the …

Neutron spectroscopy as a tool in catalytic science

AJ O'Malley, SF Parker, CRA Catlow - Chemical Communications, 2017 - pubs.rsc.org
Catalytic science currently has access to a range of advanced experimental methods for the
study of molecular behaviour in chemical processes. Neutron spectroscopy, however, is …

Combining theoretical and experimental methods to probe confinement within microporous solid acid catalysts for alcohol dehydration

ME Potter, J Amsler, L Spiske, PN Plessow… - ACS …, 2023 - ACS Publications
Catalytic transformations play a vital role in the implementation of chemical technologies,
particularly as society shifts from fossil-fuel-based feedstocks to more renewable bio-based …

Diffusion in nanopores: inspecting the grounds

J Kärger, DM Ruthven, R Valiullin - Adsorption, 2021 - Springer
This paper provides a general overview of the phenomenon of guest diffusion in
nanoporous materials. It introduces the different types of diffusion measurement that can be …

A classical molecular dynamics study on the effect of Si/Al ratio and silanol nest defects on water diffusion in zeolite HY

AJ Porter, AJ O'Malley - The Journal of Physical Chemistry C, 2021 - ACS Publications
The diffusion of water confined in zeolite HY has been studied using classical molecular
dynamics at 300 K to probe the effects of water loading, Si/Al ratio, and silanol nest defect …

Neutron scattering studies of the methanol-to-hydrocarbons reaction

A Zachariou, AP Hawkins, P Collier, RF Howe… - Catalysis Science & …, 2023 - pubs.rsc.org
The methanol-to-hydrocarbons reaction uses a zeolite catalyst (typically H-ZSM-5 or SAPO-
34) to produce light olefins (mainly C2–C4) for chemical feedstocks and methylated …