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Computation of phase and chemical equilibrium: Part I. Local and constrained minima in Gibbs free energy
Author(s) -
Gautam Rajeev,
Seider Warren D.
Publication year - 1979
Publication title -
aiche journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
DOI - 10.1002/aic.690250610
Subject(s) - maxima and minima , gibbs free energy , computation , quadratic equation , phase equilibrium , mathematical optimization , phase (matter) , george (robot) , mathematics , energy (signal processing) , mathematical economics , computer science , statistical physics , algorithm , thermodynamics , chemistry , physics , statistics , mathematical analysis , artificial intelligence , geometry , organic chemistry
Several methods are reviewed for determining compositions in multiphase, reacting mixtures at equilibrium. Wolfe's quadratic programming algorithm is applied and results compared with the Rand method (Dluzniewski and Adler 1972), NASA method (Gordon and McBride 1971) and the George et al. (1976) implementation of Powell's method. For poor guesses in compositions, local and constrained minima in Gibbs free energy may arise, giving incorrect phase distributions.