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Molecular Simulation of Reaction and Adsorption in Nanochemical Devices: Increase of Reaction Conversion by Separation of a Product from the Reaction Mixture

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F04%3A00104997" target="_blank" >RIV/67985858:_____/04:00104997 - isvavai.cz</a>

  • Result on the web

  • DOI - Digital Object Identifier

Alternative languages

  • Result language

    angličtina

  • Original language name

    Molecular Simulation of Reaction and Adsorption in Nanochemical Devices: Increase of Reaction Conversion by Separation of a Product from the Reaction Mixture

  • Original language description

    We present a novel simulation tool to study fluid mixtures that are simultaneously chemically reacting and adsorbing within a molecularly porous material. The method is a combination of the Reaction Ensemble Monte Carlo method and the Dual Control VolumeGrand Canonical Molecular Dynamics technique.

  • Czech name

    Molekulární simulace reakce a adsorpce v nanochemických zařízeních. Zvýšení výtěžnosti reakce separací produktů z reakční směsi

  • Czech description

    Je prezentována nová metoda pro modelování směsí, v kterých probíhá reakce a zároveň adsorbují v porézních materiálech. Metoda kombinuje Monte Carlo simulace v reakčním souboru a metodu molekulární dynamiky.

Classification

  • Type

    C - Chapter in a specialist book

  • CEP classification

    CF - Physical chemistry and theoretical chemistry

  • OECD FORD branch

Result continuities

  • Project

    <a href="/en/project/GA203%2F02%2F0805" target="_blank" >GA203/02/0805: Molecular Modeling of Supercritical Carbon Dioxide-Surfactant-Solute Systems</a><br>

  • Continuities

    Z - Vyzkumny zamer (s odkazem do CEZ)

Others

  • Publication year

    2004

  • Confidentiality

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

Data specific for result type

  • Book/collection name

    Computation Science and its Applications - ICCSA 2004

  • ISBN

    3-540-22056-9

  • Number of pages of the result

    10

  • Pages from-to

    392-401

  • Number of pages of the book

  • Publisher name

    SpringerVerlag Berlin

  • Place of publication

    Heidelberg

  • UT code for WoS chapter