Phase stability testing and phase equilibrium calculation at specified internal energy, volume, and moles

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21340%2F17%3A00316482" target="_blank" >RIV/68407700:21340/17:00316482 - 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

Phase stability testing and phase equilibrium calculation at specified internal energy, volume, and moles

Popis výsledku v původním jazyce

We have developed a fast and robust algorithm for the general multi-phase equilibrium calculation at constant internal energy, volume, and moles (specification UVN). The algorithm is based on the direct maximization of the total entropy of the system subject to the internal energy-, volume-, and mole-balance constraints. The algorithm uses the Newton-Raphson method with line-search and modified Cholesky decomposition of the Hessian matrix to produce a sequence of states with increasing values of the total entropy of the system. Unlike the previously published formulations, our method uses results of the UVN-phase stability testing for initialization of the UVN-flash calculation. As the number of phases is not known a-priori, the proposed strategy is based on repeated UVN-stability testing and UVN phase-split calculation until a stable phase split is found. The performance of the algorithm is demonstrated on many examples of different complexity.

Název v anglickém jazyce

Phase stability testing and phase equilibrium calculation at specified internal energy, volume, and moles

Popis výsledku anglicky

We have developed a fast and robust algorithm for the general multi-phase equilibrium calculation at constant internal energy, volume, and moles (specification UVN). The algorithm is based on the direct maximization of the total entropy of the system subject to the internal energy-, volume-, and mole-balance constraints. The algorithm uses the Newton-Raphson method with line-search and modified Cholesky decomposition of the Hessian matrix to produce a sequence of states with increasing values of the total entropy of the system. Unlike the previously published formulations, our method uses results of the UVN-phase stability testing for initialization of the UVN-flash calculation. As the number of phases is not known a-priori, the proposed strategy is based on repeated UVN-stability testing and UVN phase-split calculation until a stable phase split is found. The performance of the algorithm is demonstrated on many examples of different complexity.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

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OECD FORD obor

20303 - Thermodynamics

Projekt

<a href="/cs/project/LH12064" target="_blank" >LH12064: Výpočetní metody v termodynamice vícesložkových směsí</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2017

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

1879-0224

Svazek periodika

431

Číslo periodika v rámci svazku

January

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

15

Strana od-do

82-96

Kód UT WoS článku

000388780800010

EID výsledku v databázi Scopus

2-s2.0-84994059344