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

Kód výsledku v IS VaVaI

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Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

We present an application of the method to the dry reforming of methane within a nanoscale reactor in the presence of a semipermeable nanomembrane modelling silicalite. We studied the effects of the nanomembrane structure and porosity on the reaction species permeability by considering three different nanomembrane models. We also studied the effects of an imposed pressure gradient across the nanomembrane on the mass flux of the reaction species. Conversion of syngas (H-2/CO) increased significantly in all the nanoscale membrane reactor systems considered. The results of this work demonstrate that the DCC-RxMD method is an attractive computational tool in the design of nanoscale membrane reactors for industrial processes.

Název v anglickém jazyce

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

Popis výsledku anglicky

We present an application of the method to the dry reforming of methane within a nanoscale reactor in the presence of a semipermeable nanomembrane modelling silicalite. We studied the effects of the nanomembrane structure and porosity on the reaction species permeability by considering three different nanomembrane models. We also studied the effects of an imposed pressure gradient across the nanomembrane on the mass flux of the reaction species. Conversion of syngas (H-2/CO) increased significantly in all the nanoscale membrane reactor systems considered. The results of this work demonstrate that the DCC-RxMD method is an attractive computational tool in the design of nanoscale membrane reactors for industrial processes.

Druh

D - Stať ve sborníku

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

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Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2004

Kód důvěrnosti údajů

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

Název statě ve sborníku

Lecture Notes in Computer Science

ISBN

3-540-22056-9

ISSN

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e-ISSN

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Počet stran výsledku

10

Strana od-do

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Název nakladatele

Springer

Místo vydání

Berlin

Místo konání akce

Assisi

Datum konání akce

14. 5. 2004

Typ akce podle státní příslušnosti

EUR - Evropská akce

Kód UT WoS článku

000222050600042