Calculation of the phase envelope of multicomponent mixtures with the bead spring method
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© 2016 American Institute of Chemical Engineers. 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.
author list (cited authors)
Nikolaidis, I. K., Economou, I. G., Boulougouris, G. C., & Peristeras, L. D.