Multiscale structures in particle–fluid systems: Characterization, modeling, and simulation
W Ge, Q Chang, C Li, J Wang - Chemical Engineering Science, 2019 - Elsevier
This article reviews the general features of the multiscale structures in particle–fluid systems
and the characterization, modeling, and simulation methods for these systems. The …
and the characterization, modeling, and simulation methods for these systems. The …
Intensification of catalytic reactors: a synergic effort of multiscale modeling, machine learning and additive manufacturing
M Bracconi - Chemical Engineering and Processing-Process …, 2022 - Elsevier
The intensification of catalytic reactors is expected to play a crucial role to address the
challenges that the chemical industry is facing in the transition to more sustainable …
challenges that the chemical industry is facing in the transition to more sustainable …
Multiscale modelling in computational heterogeneous catalysis
FJ Keil - Multiscale Molecular Methods in Applied Chemistry, 2012 - Springer
The goal of multiscale modelling of heterogeneous catalytic reactors is the prediction of all
steps, starting from the reaction mechanism at the active centre, the rates of reaction …
steps, starting from the reaction mechanism at the active centre, the rates of reaction …
Pore network modeling of reaction-diffusion in hierarchical porous particles: The effects of microstructure
MA Sadeghi, M Aghighi, J Barralet… - Chemical Engineering …, 2017 - Elsevier
A general framework based on pore network modeling is presented for simulation of reactive
transport in a porous catalyst with a hierarchy of porosity. The proposed framework is …
transport in a porous catalyst with a hierarchy of porosity. The proposed framework is …
Modeling pore processes for particle-resolved CFD simulations of catalytic fixed-bed reactors
GD Wehinger, F Klippel, M Kraume - Computers & Chemical Engineering, 2017 - Elsevier
The most rigorous description of catalytic fixed-bed reactors is particle-resolved CFD
simulations. Pore processes can have a large effect toward reactor performance, since they …
simulations. Pore processes can have a large effect toward reactor performance, since they …
Impact of washcoat distribution on the catalytic performance of gasoline particulate filters as predicted by lattice Boltzmann simulations
I Belot, D Vidal, R Greiner, M Votsmeier… - Chemical Engineering …, 2021 - Elsevier
The impact of catalyst distribution within the porous wall of a coated gasoline particulate filter
on its catalytic performance is investigated. Sections of catalyzed filter wall with different …
on its catalytic performance is investigated. Sections of catalyzed filter wall with different …
Balanced Fast-SpaciMS capillary configurations provide practically noninvasive channel-average measurements in catalytic monoliths
Spatially resolved capillary-inlet mass spectrometry (SpaciMS) provides a detailed picture of
the spatiotemporal evolution of reaction network in catalytic monoliths. In the present work …
the spatiotemporal evolution of reaction network in catalytic monoliths. In the present work …
The atomic structure and mechanical properties of ZIF-4 under high pressure: ab Initio calculations
Z Shi, K Weng, N Li - Molecules, 2022 - mdpi.com
The effects of pressure on the structural and electronic properties and the ionic configuration
of ZIF-4 were investigated through the first-principles method based on the density functional …
of ZIF-4 were investigated through the first-principles method based on the density functional …
A particle-resolved CFD model coupling reaction-diffusion inside fixed-bed reactor
Z Minhua, D He, G Zhongfeng - Advanced Powder Technology, 2019 - Elsevier
Fixed bed reactor is widely used in the petrochemical industry. The most rigorous
description of it is particle-resolved simulation. In this study, a particle-resolved CFD model …
description of it is particle-resolved simulation. In this study, a particle-resolved CFD model …
Prediction of diffusivity and conversion of n-decane and CO in coated Pt/γ-Al2O3 catalyst depending on porous layer morphology
M Dudák, V Novák, P Kočí, M Marek… - Applied Catalysis B …, 2014 - Elsevier
The conversion in monolith reactors for automotive exhaust gas aftertreatment can be limited
by diffusion in the catalytic layer. This is particularly important for monolith reactors with …
by diffusion in the catalytic layer. This is particularly important for monolith reactors with …