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Showing 1 to 11 of 11 for “"microkinetic model"”.
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Single event microkinetic model for steam cracking of hydrocarbons
… Single event microkinetische modellering is hiervoor de meest aangewezen methode. Daarom is een nieuw fundamenteel simulatie model ontwikkeld dat toelaat de kraking van zowel lichte koolwaterstoffen (ethaan, propaan en butaan fracties) als zware koolwaterstoffracties (nafta, …
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Kinetics of ketone hydrogenation over supported Ru catalysts
… solution phase complexities. A single universal microkinetic model for the hydrogenation of ketones over supported Ru catalysts was developed, based on a modified Horiuti-Polanyi-type mechanism involving two distinct surface sites. Through the application of surface lateral interactions to the …
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Multiscale modelling of CO₂ Electroreduction on Cu - based gas diffusion electrodes (GDEs)
… the challenges of upscaling microscopic models such as microkinetic model to mesoscopic models (mass transport models) for CO₂ reduction reaction (CO₂RR). It also bridges the gap between mass transport model and molecular modelling through a multiscale modelling approach of the discussed …
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Direct oxidation of methane to methanol
… and explained with a total combustion microkinetic model. A streamlined microkinetic model is designed that can accurately describe the methane to methanol formation. Excess dehydrogenation of methane is the main route of selectivity loss. Single atom alloys are then considered as a …
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Structure sensitivity of H2/D2 Isotopic Exchange on Pt/Al2O3 catalysts
… Edes, and vads, vdes respectively) from the microkinetic model derived from the Bonhoeffer Farkas mechanism, this to perform a more in-depth analysis regarding the differences in activity when comparing the H2 adsorption energy (Eads+ = Eads-Edes) and frequency factors as a function of …
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Carboxylic Acid Hydrodeoxygenation over Supported Noble Metal Catalysts
… characteristics being altered. We developed a microkinetic model that sucessfully represents propionic acid HDO activity over Pt, while also being able to accurately provide useful kinetic parameters. Through applying microkinetic modelling, the energies associated with the species’ …
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Kinetic modeling frameworks for the chemical recycling of polyolefins
… This dissertation develops a set of kinetic modeling frameworks for the chemical recycling of polyolefins. First, we examine mass-transfer limits using a diffusion–reaction model that describes how processive catalysts perform inside stagnant and stirred polymer melts. The core of the …
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Digital Chemical Engineering Across Scales and Domains: Case studies in electrochemistry, automated labs, and reticular materials
… for digital chemical engineering that connects modelling, automation, and data integration across scales and domains to accelerate research and enable chemical innovation. Representative case studies in electrochemistry, laboratory automation, and reticular materials were selected for their …
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A study on the effect of lateral interactions on methanation over Fe(100)
… unit cells than typically utilized in molecular modelling up to now (viz. p(4x4) and p(3x2) unit cells) to enable the estimation of nearest neighbour and next nearest neighbour interactions. When using larger p(4x4) unit cells for CO adsorption on Fe(100), the results showed that the heat of …
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Discovery of mechanisms and methods for surface-based defect engineering in oxide semiconductors using liquid water
… (DFT) calculations and mesoscale continuum-scale microkinetic modeling for the determination of rate constants. The present work also suggests the use of Oi to compensate adventitious donor H that exists in most oxides as a way toward developing post-synthesis protocols for fabricating p-type …
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FROM TILINGS AND MASTER EQUATIONS TO MICROKINETIC MODELS
Submission original under an indefinite embargo labeled 'Open Access'. The submission was exported from vireo on 2025-10-20 without embargo terms