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 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. © 2008 Elsevier B.V. All rights reserved.

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