Multiscale modeling and simulation on oxidative dehydrogenation of ethane to ethylene

Quo vadis multiscale modeling in reaction engineering? – A perspective

(2022) Gregor D. Wehinger et al.   CHEMICAL ENGINEERING RESEARCH & DESIGN

CFD modeling of multiphase flows with detailed microkinetic description of the surface reactivity

(2022) Mauro Bracconi   CHEMICAL ENGINEERING RESEARCH & DESIGN

Multiscale modeling of hydrogenolysis of ethane and propane on Ru(0001): Implications for plastics recycling

(2022) Tianjun Xie et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Assessment and comparison of ordered & non-ordered supported metal oxide catalysts for upgrading propane to propylene

(2021) Son Dong et al.   APPLIED CATALYSIS A-GENERAL

The nickel-support interaction as determining factor of the selectivity to ethylene in the oxidative dehydrogenation of ethane over nickel oxide/alumina catalysts

(2021) Yousra Abdelbaki et al.   APPLIED CATALYSIS A-GENERAL

Achieving high ethylene yield in non-oxidative ethane dehydrogenation

(2021) Christopher R. Riley et al.   APPLIED CATALYSIS A-GENERAL

The state of Pt active phase and its surrounding environment during dehydrogenation of ethane to ethylene

(2021) Baocheng Qiu et al.   APPLIED SURFACE SCIENCE

Optimization of the ethane thermal cracking furnace based on the integration of reaction network

(2020) Leihao Zhou et al.   Clean Technologies and Environmental Policy

Kinetics of non-oxidative propane dehydrogenation on Cr2O3 and the nature of catalyst deactivation from first-principles simulations

(2020) Matej Huš et al.   JOURNAL OF CATALYSIS

Structured Catalysts and Reactors – Perspectives for demanding applications

(2020) Freek Kapteijn et al.   CATALYSIS TODAY

Identifying factors controlling the selective ethane dehydrogenation on Pt-based catalysts from DFT based micro-kinetic modeling

(2020) Tao Wang et al.   Journal of Energy Chemistry

First-Principles-Based Multiscale Modelling of Nonoxidative Butane Dehydrogenation on Cr2O3(0001)

(2020) Drejc Kopač et al.   ACS Catalysis

Ab Initio Multiscale Process Modeling of Ethane, Propane and Butane Dehydrogenation Reactions: A Review

(2020) Luka Skubic et al.   Catalysts

Multiscale modelling from quantum level to reactor scale: An example of ethylene epoxidation on silver catalysts

(2019) Matej Huš et al.   CATALYSIS TODAY

A Practical Guide to Surface Kinetic Monte Carlo Simulations

(2019) Mie Andersen et al.   Frontiers in Chemistry

Computational Fluid Dynamics Modeling of Radiation in a Steam Methane Reforming Fixed-Bed Reactor

(2019) Gregor D. Wehinger et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

3D CFD study of the effect of multi-layer spacers on membrane performance under steady flow

(2019) Y.Y. Liang et al.   JOURNAL OF MEMBRANE SCIENCE

Present state of the art of and outlook on oxidative dehydrogenation of ethane: catalysts and mechanisms

(2019) Amin Alamdari et al.   REVIEWS IN CHEMICAL ENGINEERING

Recent Advances in Intensified Ethylene Production—A Review

(2019) Yunfei Gao et al.   ACS Catalysis

Non-oxidative dehydrogenation of ethane to ethylene over ZSM-5 zeolite supported iron catalysts

(2019) Lu-Cun Wang et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Numerical investigation of complex chemistry performing in Pt-catalyzed oxidative dehydrogenation of ethane fixed-bed reactors

(2019) Zhongfeng Geng et al.   CHINESE JOURNAL OF CHEMICAL ENGINEERING

Influence of H2 on the Oxygen-Assisted Dehydrogenation of Ethane over Al2O3-supported Pt–Sn Catalysts

(2018) Paul B. Radstake et al.   CATALYSIS LETTERS

Coupling CFD–DEM and microkinetic modeling of surface chemistry for the simulation of catalytic fluidized systems

(2018) Riccardo Uglietti et al.   Reaction Chemistry & Engineering

Lower alkanes dehydrogenation: Strategies and reaction routes to corresponding alkenes

(2016) Olusola O. James et al.   FUEL PROCESSING TECHNOLOGY

Techno-Economic Analysis of Oxidative Dehydrogenation Options

(2016) Gennaro J. Maffia et al.   TOPICS IN CATALYSIS

Detailed numerical simulations of catalytic fixed-bed reactors: Heterogeneous dry reforming of methane

(2015) Gregor D. Wehinger et al.   CHEMICAL ENGINEERING SCIENCE

Evaluating Catalytic Fixed-Bed Reactors for Dry Reforming of Methane with Detailed CFD

(2015) Gregor D. Wehinger et al.   CHEMIE INGENIEUR TECHNIK

Catalytic Dehydrogenation of Light Alkanes on Metals and Metal Oxides

(2014) Jesper J. H. B. Sattler et al.   CHEMICAL REVIEWS

Oxidative Dehydrogenation of Ethane: Common Principles and Mechanistic Aspects

(2013) Christian A. Gärtner et al.   ChemCatChem

Coupling CFD with detailed microkinetic modeling in heterogeneous catalysis

(2013) Matteo Maestri et al.   CHEMICAL ENGINEERING SCIENCE

Unraveling the Complexity of Catalytic Reactions via Kinetic Monte Carlo Simulation: Current Status and Frontiers

(2012) Michail Stamatakis et al.   ACS Catalysis

A review of multiscale modeling of metal-catalyzed reactions: Mechanism development for complexity and emergent behavior

(2011) M. Salciccioli et al.   CHEMICAL ENGINEERING SCIENCE

DEM-CFD simulations of fixed bed reactors with small tube to particle diameter ratios

(2010) T. Eppinger et al.   CHEMICAL ENGINEERING JOURNAL

Microkinetic Modeling and Reduced Rate Expressions of Ethylene Hydrogenation and Ethane Hydrogenolysis on Platinum

(2010) M. Salciccioli et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

The dynamics of partial oxidation of ethane over platinum

(2010) R.S. Vincent et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

More is the Same; Phase Transitions and Mean Field Theories

(2009) Leo P. Kadanoff   JOURNAL OF STATISTICAL PHYSICS

Two-dimensional detailed modeling of fuel-rich H2 combustion over Rh/Al2O3 catalyst

(2008) Matteo Maestri et al.   CHEMICAL ENGINEERING SCIENCE

The chemistry of ethane dehydrogenation over a supported platinum catalyst

(2008) R.S. Vincent et al.   JOURNAL OF CATALYSIS