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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

  • DOI - Digital Object Identifier

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

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • 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