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A continuum model of heterogeneous catalysis: Thermodynamic framework for multicomponent bulk and surface phenomena coupled by sorption

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F19%3A10403679" target="_blank" >RIV/00216208:11320/19:10403679 - isvavai.cz</a>

  • Result on the web

    <a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=~tBQ8w1f93" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=~tBQ8w1f93</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1016/j.ijengsci.2019.01.001" target="_blank" >10.1016/j.ijengsci.2019.01.001</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    A continuum model of heterogeneous catalysis: Thermodynamic framework for multicomponent bulk and surface phenomena coupled by sorption

  • Original language description

    We derive a thermodynamically consistent model of heterogeneous catalysis for chemically reacting fluid mixtures formulated in the framework of continuum thermodynamics. The model takes into account standard transport phenomena in the bulk domain and involves mass transfer of the species between the bulk and the catalytic (active) part of the boundary where the surface counterparts to the bulk transport processes take place. Concerning the balance laws on the catalytic surface, the model benefits from description of the active part of the boundary as an interface between the bulk domain and its exterior which allows to employ the framework of continuum mechanics with interfacial transport phenomena. The constitutive relations involving vectorial and tensorial quantities such as the Cauchy stress, energy and entropy fluxes and diffusive fluxes relevant to individual constituents are constructed in a systematic manner ensuring compatibility with the second law of thermodynamics. The constitutive procedure follows from the specification of constitutive equations for suitable thermodynamic potentials (free energies) of the mixture in the bulk and on the active part of the boundary and from the identification of the bulk and surface entropy productions. The active part of the boundary is described by means of statistical physics and this description then serves as a building block for the derivation of surface continuum thermodynamic potentials. The derived model is suitable for further mathematical, numerical and computational analysis of relevant initial and boundary value problems. While the model employs a relatively simple description of the active part of the boundary as a monolayer lattice with single-site Langmuir-type adsorption, its detailed derivation presented here provides clear guidelines for the incorporation of other sorption models. (C) 2019 Elsevier Ltd. All rights reserved.

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • OECD FORD branch

    10102 - Applied mathematics

Result continuities

  • Project

    <a href="/en/project/GA18-12719S" target="_blank" >GA18-12719S: Thermodynamical and mathematical analysis of flows of complex fluids</a><br>

  • Continuities

    P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Others

  • Publication year

    2019

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    International Journal of Engineering Science

  • ISSN

    0020-7225

  • e-ISSN

  • Volume of the periodical

    138

  • Issue of the periodical within the volume

    May

  • Country of publishing house

    GB - UNITED KINGDOM

  • Number of pages

    36

  • Pages from-to

    82-117

  • UT code for WoS article

    000466623100005

  • EID of the result in the Scopus database

    2-s2.0-85063006699