An effective calculation procedure for two-phase equilibria in multireaction systems
Fluid Phase Equilibria, 269 (1-2):
48 - 55 (2008)DOI: 10.1016/j.fluid.2008.04.015
Zusammenfassung
In this work, we present a method for the calculation of two-phase equilibria in multireaction systems. The procedure uses a transformed composition variable in the orthogonal derivatives of the Gibbs function and the tangent plane equation to form a system of non-linear equations. We solve this system with a Newton-Raphson method and our initialization procedure uses results from the reactive stability analysis and the reactive equal area rule. With this initialization strategy, convergence occurs with only a few iterations in the numerical method. Several examples with multiple chemical reactions demonstrate the performance of our approach.