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Connecting theory and simulation with experiment for the study of diffusion in nanoporous solids
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 …
controlled transport of molecules through the pores plays a crucial role. They are used as …
Neutron scattering studies of heterogeneous catalysis
Understanding the structural dynamics/evolution of catalysts and the related surface
chemistry is essential for establishing structure–catalysis relationships, where spectroscopic …
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 …
dynamic phenomena in realistic nanostructured materials at operating conditions …
[HTML][HTML] Atomic-scale understanding of oxidation mechanisms of materials by computational approaches: A review
The urgent requirement of minimising the worldwide cost of corrosion, accompanied by the
increasingly pivotal role of advanced oxide materials, highlights the importance of …
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
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 …
Si/Al ratios (36 and 135) was probed using quasielastic neutron scattering to understand the …
Neutron spectroscopy as a tool in catalytic science
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 …
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
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 …
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 …
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
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 …
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
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 …
34) to produce light olefins (mainly C2–C4) for chemical feedstocks and methylated …