An effective calculation procedure for two-phase equilibria in multireaction systems

In this work, we present a method for the calculation of two-phase equilibria in multi reaction 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. (c) 2008 Elsevier B.V. All rights reserved.