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Calculation of phase diagrams not requiring the derivatives of the Gibbs energy for multinary mixtures
Author(s) -
Horst Roland
Publication year - 1996
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.1996.040050501
Subject(s) - binodal , spinodal , phase diagram , spinodal decomposition , thermodynamics , miscibility , ternary operation , gibbs free energy , mixing (physics) , binary number , phase (matter) , component (thermodynamics) , calphad , materials science , stability (learning theory) , statistical physics , polymer , chemistry , mathematics , physics , organic chemistry , computer science , arithmetic , quantum mechanics , machine learning , composite material , programming language
A method for the calculation of phase diagrams (tie lines and binodal, spinodal, critical points and their stability) based exclusively on the Gibbs energy of mixing with no need of its derivatives with respect to the composition variables is extended to multinary mixtures for any number of components. The mathematical description of the ( K ‐1)‐dimensional phase diagram of a K ‐component mixture is presented. The method is demonstrated for a quinternary blend of five polymers exhibiting a closed miscibility gap; all binary, ternary and quaternary subsystems are completely miscible. The phase separation in the quinternary system is caused by very favorable interactions in the ternary subsytem 1/2/3 and the binary subsystem 4/5.