Monte Carclo adiabatická simulace reagujících systémů: synteza amoniaku

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F05%3A00028733" target="_blank" >RIV/67985858:_____/05:00028733 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/44555601:13440/05:00004222

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Monte Carlo Adiabatic Simulation of Equilibrium Reacting Systems: The Ammonia Synthesis Reaction

Popis výsledku v původním jazyce

The recently developed Monte Carlo method for simulations at fixed total enthalpy is presented combined with the reaction ensemble MC method, for the direct prediction of equilibrium reactive adiabatic processes. For the industrially important ammonia synthesis reaction in an adiabatic plug-flow reactor, we perform direct simulations of the equilibrium reaction temperature and the composition of the exit stream as a function of the temperature and pressure of the inlet stream. The chemical species of the system are represented by all-atom potentials with interaction parameters from the literature. The accuracy of the molecular model is validated by comparing simulation results with experimental data. The simulation results for the reaction conversion show very good agreement with available experimental data over a wide range of temperatures and pressures, whereas the corresponding results from the macroscopic thermodynamic model slightly deteriorate with increasing pressure.

Název v anglickém jazyce

Monte Carlo Adiabatic Simulation of Equilibrium Reacting Systems: The Ammonia Synthesis Reaction

Popis výsledku anglicky

The recently developed Monte Carlo method for simulations at fixed total enthalpy is presented combined with the reaction ensemble MC method, for the direct prediction of equilibrium reactive adiabatic processes. For the industrially important ammonia synthesis reaction in an adiabatic plug-flow reactor, we perform direct simulations of the equilibrium reaction temperature and the composition of the exit stream as a function of the temperature and pressure of the inlet stream. The chemical species of the system are represented by all-atom potentials with interaction parameters from the literature. The accuracy of the molecular model is validated by comparing simulation results with experimental data. The simulation results for the reaction conversion show very good agreement with available experimental data over a wide range of temperatures and pressures, whereas the corresponding results from the macroscopic thermodynamic model slightly deteriorate with increasing pressure.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/GA203%2F03%2F1588" target="_blank" >GA203/03/1588: Fázové rovnováhy v reagujících soustavách</a><br>

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2005

Kód důvěrnosti údajů

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

Název periodika

Fluid Phase Equilibria

ISSN

0378-3812

e-ISSN

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Svazek periodika

235

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

8

Strana od-do

50-57

Kód UT WoS článku

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EID výsledku v databázi Scopus

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