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Partial derivative quantities from phase equilibria relationships for mixtures
Author(s) -
Mullins James A.,
Rawlings James B.,
Johnston Keith P.
Publication year - 1993
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.690390813
Subject(s) - component (thermodynamics) , partial derivative , phase (matter) , derivative (finance) , simple (philosophy) , gaussian , thermodynamics , mathematics , supercritical fluid , chemistry , symbolic computation , molar mass , gaussian elimination , partial molar property , second derivative , mathematical analysis , computational chemistry , physics , organic chemistry , molar volume , philosophy , epistemology , financial economics , economics , polymer
A systematic formulation of multicomponent/multiphase phase equilibria as a linear algebra problem in the fugacities, mole fractions, partial molar volumes, and partial molar enthalpies is given. The algorithm takes advantage of the Gibbs‐Duhem relationships for each phase and a modified Gaussian elimination technique to reduce the system of equations. These algorithmic steps allow current symbolic manipulation packages to generate useful partial derivative relationships in terms of measurable thermodynamic quantities. Features of the algorithm are demonstrated by applying a computer implementation of the method to a simple two‐phase/two‐component system and to the more complicated examples of a two‐phase/three‐component supercritical fluid chromatography experiment and a mass‐conserving closed system.