Integrated multi-scale models for microreactor simulation and design

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    Abstract

    In this work we construct multi-scale models of continuous microreactors with Platinum (Pt) catalytic walls as an alternative to the conventional packed-bed configuration. The bulk (gaseous) phase is treated macroscopically using a reaction-diffusion model, while the catalytic activity is modelled at the micro/mesoscopic level using kinetic Monte Carlo (kMC) simulations including effects such as adsorption, desorption surface reactions and surface diffusion. A number of kMC lattices depending on the discretisation of the computational domain are used to effectively represent the reactive surfaces. Time- and length-scales are coupled and results are compared to pure mean-field computations to validate the multi-scale approach. Copyright © 2009, AIDIC Servizi S.r.l.
    Original languageEnglish
    Title of host publicationChemical Engineering Transactions|Chem. Eng. Trans.
    PublisherAIDIC
    Pages1269-1274
    Number of pages5
    Volume17
    ISBN (Print)9788895608013
    DOIs
    Publication statusPublished - 2009
    Event9th International Conference on Chemical and Process Engineering, ICheaP-9 - Rome
    Duration: 1 Jul 2009 → …

    Conference

    Conference9th International Conference on Chemical and Process Engineering, ICheaP-9
    CityRome
    Period1/07/09 → …

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