AIChE Journal, Vol.62, No.3, 868-879, 2016
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 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. (c) 2015 American Institute of Chemical Engineers AIChE J, 62: 868-879, 2016