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.
%0 Journal Article
%1 Bonilla-Petriciolet2008
%A Bonilla-Petriciolet, Adrián
%A Iglesias-Silva, Gustavo A.
%A Hall, Kenneth R.
%D 2008
%J Fluid Phase Equilibria
%K 2008 equilibrium multi-component two-phase
%N 1-2
%P 48 - 55
%R 10.1016/j.fluid.2008.04.015
%T An effective calculation procedure for two-phase equilibria in multireaction systems
%U http://dx.doi.org/10.1016/j.fluid.2008.04.015
%V 269
%X 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.
@article{Bonilla-Petriciolet2008,
abstract = {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.},
added-at = {2011-01-19T18:05:34.000+0100},
author = {Bonilla-Petriciolet, Adrián and Iglesias-Silva, Gustavo A. and Hall, Kenneth R.},
biburl = {https://www.bibsonomy.org/bibtex/24430aef574f8f57ef8df9af8b2058d36/thorade},
doi = {10.1016/j.fluid.2008.04.015},
interhash = {6a5db3c26da7ac3a2fc4529791d8d44e},
intrahash = {4430aef574f8f57ef8df9af8b2058d36},
issn = {0378-3812},
journal = {Fluid Phase Equilibria},
keywords = {2008 equilibrium multi-component two-phase},
number = {1-2},
pages = {48 - 55},
timestamp = {2012-11-02T19:18:26.000+0100},
title = {An effective calculation procedure for two-phase equilibria in multireaction systems},
url = {http://dx.doi.org/10.1016/j.fluid.2008.04.015},
volume = 269,
year = 2008
}