Direct Monte Carlo Simulation Methods for Nonreacting and Reacting Systems at Fixed Total Internal Energy or Enthalpy.

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F02%3A27020239" target="_blank" >RIV/67985858:_____/02:27020239 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Direct Monte Carlo Simulation Methods for Nonreacting and Reacting Systems at Fixed Total Internal Energy or Enthalpy.

Popis výsledku v původním jazyce

A Monte Carlo computer simulation method is presented for directly performing property predictions for fluid systems at fixed total internal energy, U, or enthalpy, H, using a molecular-level system model. The method is applicable to both nonreacting andreacting systems. Potential applications are to (1) adiabatic flash (Joule-Thomson expansion) calculations for nonreacting pure fluids and mixtures at fixed (H,P), where P is the pressure; and (2) adiabatic (flame-temperature) calculations at fixed (U,V) or (H,P), where V is the system volume. The details of the method are presented. The method is compared with existing related simulation methodologies for nonreacting systems, one of which addresses the problem involving fixing portions of U or of H, and one of which solves the problem at fixed H considered here by means of an indirect approach. We illustrate the method by an adiabatic calculation involving the ammonia synthesis reaction.

Název v anglickém jazyce

Direct Monte Carlo Simulation Methods for Nonreacting and Reacting Systems at Fixed Total Internal Energy or Enthalpy.

Popis výsledku anglicky

A Monte Carlo computer simulation method is presented for directly performing property predictions for fluid systems at fixed total internal energy, U, or enthalpy, H, using a molecular-level system model. The method is applicable to both nonreacting andreacting systems. Potential applications are to (1) adiabatic flash (Joule-Thomson expansion) calculations for nonreacting pure fluids and mixtures at fixed (H,P), where P is the pressure; and (2) adiabatic (flame-temperature) calculations at fixed (U,V) or (H,P), where V is the system volume. The details of the method are presented. The method is compared with existing related simulation methodologies for nonreacting systems, one of which addresses the problem involving fixing portions of U or of H, and one of which solves the problem at fixed H considered here by means of an indirect approach. We illustrate the method by an adiabatic calculation involving the ammonia synthesis reaction.

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%2F02%2F0805" target="_blank" >GA203/02/0805: Molekulární modelování soustav superkritický kysličník uhličitý - surfaktant - rozpuštěná látka</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2002

Kód důvěrnosti údajů

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

Název periodika

Physical Review E

ISSN

1063-651X

e-ISSN

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Svazek periodika

66

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

3

Strana od-do

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Kód UT WoS článku

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EID výsledku v databázi Scopus

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