Computational methods for reactive transport modeling: An extended law of mass-action, xLMA, method for multiphase equilibrium calculations
摘要
•We present a multiphase chemical equilibrium method based on an extended law of mass-action (xLMA) approach directly derived from the fundamental Gibbs energy minimization problem.•The proposed xLMA method inherits traits of Gibbs energy minimization algorithms that allow it to naturally detect the phases present in equilibrium.•The xLMA method is tested in reactive transport simulations to demonstrate its efficiency and reliability in performance-critical applications.•Only a few iterations are necessary when using warm-start strategies for equilibrium calculations in reactive transport simulations.