Parameterization of element balance formulation in reactive compositional flow and transport

A novel formulation for modeling nonlinear reactive-compositional transport comprising of complex phase behaviors with chemical and thermodynamic interactions is presented. The precipitation/dissolution of minerals during reactive flow in subsurface reservoirs is modeled in the newly designed simulation framework. This framework uses molar formulation with a consistent reduction of governing mass balance equations from component to element mole fractions. The thermodynamic phase behaviour is extended by including the chemical equilibrium reactions in the multiphase thermodynamic flash. This allows for a general treatment of chemical and thermodynamic equilibrium in a fully couple and implicit manner. The governing component conservation equations are reduced to element conservation equations using the Equilibrium Rate Annihilation matrix. The element composition of the mixture serves as an input for these computations whereas the output is fractions of components in each phase, including solids. To solve the resulting nonlinear element based governing equations, we use the Adaptive Operator-Based Linearization (OBL) approach where the governing equations are formulated in terms of space and state-dependent parameters. The proposed framework is utilized for modeling of several challenging flow and transport problems with dissolution and precipitation reactions. This is the first time when a multiphase multicomponent flash using element fractions as an input is coupled with an element balance compositional formulation and validated for multidimensional problems of practical interest. In addition, an efficient parametrization using adaptive OBL approach improves both robustness and performance of complex reactive-compositional flow and transport.