Calculation of the phase envelope of multicomponent mixtures with the bead spring method

A robust numerical scheme for the calculation of constant composition (isoplethic) phase diagrams of complex multicomponent mixtures is presented. The scheme refers to the sequential calculation of the phase envelope of a mixture by guiding the estimation for the equilibrium curve via the introducti...

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Bibliographic Details
Published in:AIChE journal 2016-03, Vol.62 (3), p.868-879
Main Authors: Nikolaidis, Ilias K., Economou, Ioannis G., Boulougouris, Georgios C., Peristeras, Loukas D.
Format: Article
Language:English
Subjects:
Beads
Chemical engineering
Chemical engineers
Constants
Envelopes
Equations of state
Equilibrium
Mathematical analysis
Mathematical models
Phase diagrams
phase envelope
Pressure
Robustness (mathematics)
Slopes
Spring (season)
stability analysis
Temperature effects
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Summary:A robust numerical scheme for the calculation of constant composition (isoplethic) phase diagrams of complex multicomponent mixtures is presented. The scheme refers to the sequential calculation of the phase envelope of a mixture by guiding the estimation for the equilibrium curve via the introduction of a “spring” that sets the slope value of the modified tangent plane distance with respect to either temperature or pressure. A simple variation of the proposed method allows direct estimation of the Cricondentherm and/or Cricondenbar points, thus avoiding the calculation of the entire phase diagram. Extensive tests of the proposed scheme for different types of phase diagrams, using both cubic and higher‐order equations of state are presented. © 2015 American Institute of Chemical Engineers AIChE J, 62: 868–879, 2016
ISSN:0001-1541
1547-5905
DOI:10.1002/aic.15064