Molecular simulation of reaction and adsorption in nanochemical devices: Increase of reaction conversion by separation of a product from the reaction .

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F44555601%3A13440%2F04%3A00003410" target="_blank" >RIV/44555601:13440/04:00003410 - isvavai.cz</a>

Result on the web

—

DOI - Digital Object Identifier

—

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 .

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. The method, termed the Dual Control Cell Reaction Ensemble Molecular Dynamics (DCC-RxMD) method, allows for the calculation of both equilibrium and non-equilibrium transport properties in porous materials, such as diffusion coefficients, permeability and mass flux. Simulation control cells, which are in direct physical contact with the porous solid, are used to maintain the desired reaction and flow conditions for the system. The simulation setup closely mimics an actual experimental system in which the thermodynamic and flow parameters are precisely controlled. We present an application of the method to the dry reforming of methane within a nanoscale reactor in the presence of a semipermea

Czech name

Molekulární simulace reakce a adsorpce v nanochemických prvcích: Zvýšení reakční konverze separace produktu 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. Metoda je testována pro hypotetický příklad nanochemického prvku.

Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

—

Project

—

Continuities

S - Specificky vyzkum na vysokych skolach

Publication year

2004

Confidentiality

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

Name of the periodical

Lecture Notes in Computer Science

ISSN

0302-9743

e-ISSN

—

Volume of the periodical

—

Issue of the periodical within the volume

3044

Country of publishing house

DE - GERMANY

Number of pages

10

Pages from-to

392-401

UT code for WoS article

—

EID of the result in the Scopus database

—