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| Description
| - V článku je prezentovaná nedávno vyvinutá Monte Carlo metoda pro simulace za konstantní celkové entalpie a zároveň MC metoda reakčního ensemblu, pomocí kterých lze přímo předpovídat rovnovážné reaktivní adiabatické procesy. Pro průmyslově významnou syntézu amoniaku byly provedeny přímé simulace rovnovážné reakční teploty a složení výstupního toku v závislosti na teplotě a tlaku vstupního toku v adiabatickém průtočném reaktoru. Chemické složky systému jsou popsány potenciály s implicitními atomy s interakčními parametry převzatými z literatury. Přesnost molekulárního modelu byla ověřena porovnáním simulačních výsledků s experimentálními daty. Získané výsledky vykazují velmi dobrou shodu s dostupnými literárními údaji pro velké rozmezí tlaků a teplot, zatímco odpovídající výsledky získané pomocí termodynamického makroskopického modelu se lehce zhoršují se stoupajícím tlakem. (cs)
- 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.
- 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. (en)
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| Title
| - Monte Carlo Adiabatic Simulation of Equilibrium Reacting Systems: The Ammonia Synthesis Reaction
- Monte Carclo adiabatická simulace reagujících systémů: synteza amoniaku (cs)
- Monte Carlo Adiabatic Simulation of Equilibrium Reacting Systems: The Ammonia Synthesis Reaction (en)
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| skos:prefLabel
| - Monte Carlo Adiabatic Simulation of Equilibrium Reacting Systems: The Ammonia Synthesis Reaction
- Monte Carclo adiabatická simulace reagujících systémů: synteza amoniaku (cs)
- Monte Carlo Adiabatic Simulation of Equilibrium Reacting Systems: The Ammonia Synthesis Reaction (en)
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| skos:notation
| - RIV/67985858:_____/05:00028733!RIV06-AV0-67985858
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| http://linked.open.../vavai/riv/strany
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| http://linked.open...avai/riv/aktivita
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| http://linked.open...avai/riv/aktivity
| - P(GA203/03/1588), S, Z(AV0Z40720504)
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| http://linked.open...iv/cisloPeriodika
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| http://linked.open...vai/riv/dodaniDat
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| http://linked.open...aciTvurceVysledku
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| http://linked.open.../riv/druhVysledku
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| http://linked.open...iv/duvernostUdaju
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| http://linked.open...titaPredkladatele
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| http://linked.open...dnocenehoVysledku
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| http://linked.open...ai/riv/idVysledku
| - RIV/67985858:_____/05:00028733
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| http://linked.open...riv/jazykVysledku
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| http://linked.open.../riv/klicovaSlova
| - Monte Carlo; reaction; ammonia (en)
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| http://linked.open.../riv/klicoveSlovo
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| http://linked.open...odStatuVydavatele
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| http://linked.open...ontrolniKodProRIV
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| http://linked.open...i/riv/nazevZdroje
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| http://linked.open...in/vavai/riv/obor
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| http://linked.open...ichTvurcuVysledku
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| http://linked.open...cetTvurcuVysledku
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| http://linked.open...vavai/riv/projekt
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| http://linked.open...UplatneniVysledku
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| http://linked.open...v/svazekPeriodika
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| http://linked.open...iv/tvurceVysledku
| - Lísal, Martin
- Bendová, Magdalena
- Smith, W. R.
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| http://linked.open...n/vavai/riv/zamer
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| issn
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| number of pages
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