Phase stability testing and phase equilibrium calculation at specified internal energy, volume, and moles
The result's identifiers
Result code in 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>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Phase stability testing and phase equilibrium calculation at specified internal energy, volume, and moles
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
20303 - Thermodynamics
Result continuities
Project
<a href="/en/project/LH12064" target="_blank" >LH12064: Computational Methods in Thermodynamics of Multicomponent Mixtures</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach
Others
Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Fluid Phase Equilibria
ISSN
0378-3812
e-ISSN
1879-0224
Volume of the periodical
431
Issue of the periodical within the volume
January
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
15
Pages from-to
82-96
UT code for WoS article
000388780800010
EID of the result in the Scopus database
2-s2.0-84994059344