General algorithm for multiphase equilibria calculation at given volume, temperature, and moles

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21340%2F15%3A00226381" target="_blank" >RIV/68407700:21340/15:00226381 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.fluid.2015.02.013" target="_blank" >http://dx.doi.org/10.1016/j.fluid.2015.02.013</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.fluid.2015.02.013" target="_blank" >10.1016/j.fluid.2015.02.013</a>

Jazyk výsledku

angličtina

Název v původním jazyce

General algorithm for multiphase equilibria calculation at given volume, temperature, and moles

Popis výsledku v původním jazyce

We have developed a fast and robust algorithm for the general PI-phase equilibrium calculation at constant volume, temperature and moles, which is based on the direct minimization of the total Helmholtz energy of the mixture with respect to the mole- andvolume-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 decreasing values of the total Helmholtz energy. To initialize the algorithm, an initial guess is constructed using the results of constant-volume stability testing. As the number of phases is not known a priori, the proposed strategy is based on repeated constant-volume stability testing and constant-volume phase-splitcalculation until a stable PI-phase state is found. The performance of the algorithm is shown on several examples of two-, three- and even four-phase equilibrium calculations of multicomponent mixtures under various conditions.

Název v anglickém jazyce

General algorithm for multiphase equilibria calculation at given volume, temperature, and moles

Popis výsledku anglicky

We have developed a fast and robust algorithm for the general PI-phase equilibrium calculation at constant volume, temperature and moles, which is based on the direct minimization of the total Helmholtz energy of the mixture with respect to the mole- andvolume-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 decreasing values of the total Helmholtz energy. To initialize the algorithm, an initial guess is constructed using the results of constant-volume stability testing. As the number of phases is not known a priori, the proposed strategy is based on repeated constant-volume stability testing and constant-volume phase-splitcalculation until a stable PI-phase state is found. The performance of the algorithm is shown on several examples of two-, three- and even four-phase equilibrium calculations of multicomponent mixtures under various conditions.

Druh

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

CEP obor

BJ - Termodynamika

OECD FORD obor

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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)

Rok uplatnění

2015

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

393

Číslo periodika v rámci svazku

May

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

19

Strana od-do

7-25

Kód UT WoS článku

000352669100002

EID výsledku v databázi Scopus

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