Gibbs function continuation for linearly constrained multiphase equilibria

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• 作者：James B. Scoggins ; ¹ ; ^{scoggins@vki.ac.be" class="auth_mail" title="E-mail the corresponding author} ; Thierry E. Magin¹ ; ^{magin@vki.ac.be" class="auth_mail" title="E-mail the corresponding author}
• 关键词：Chemical equilibrium ; Multiphase equilibria ; Gibbs function continuation ; Element Potential Equations
• 刊名：Combustion and Flame
• 出版年：2015
• 出版时间：December 2015
• 年：2015
• 卷：162
• 期：12
• 页码：4514-4522
• 全文大小：680 K

文摘

The stable computation of linearly constrained, multiphase, chemical equilibrium compositions is an important topic for a wide range of industrial and academic applications. Numerous computational methods have been developed to solve such problems which are, in general, susceptible to failure under certain conditions due to numerical stiffness. In this work, we present a Gibbs function continuation method for linearly constrained multiphase equilibrium calculations. The method converts the nonlinear Element Potential Equations - derived from the minimization of the mixture Gibbs free energy using the Lagrange multiplier technique - into an initial value problem which can be stably integrated through the use of a property of linear least squares solutions. The stability and convergence properties of the proposed method are derived and it is shown that the single phase method arises as a special case of the multiphase algorithm when only one phase is considered. Two test cases are presented to clarify and demonstrate the accuracy and robustness of the method.