Efficient Integration of Stiff Kinetics in Reactive Compositional and Thermal Porous Media Processes

We propose the use of implicit one-step ESDIRK (Explicit Singly Diagonal Implicit Runge-Kutta) methods for integration of the stiff kinetics in reactive, compositional and thermal processes that are solved using operator-splitting type approaches. To facilitate the algorithmic development we construct a virtual kinetic cell model. The model serves both as a tool for the development and testing of tailored solvers and as a testbed for studying the interactions between chemical kinetics and phase behavior. As case study, two chemical kinetics models with 6 and 14 components, respectively, are implemented for in-situ combustion, a thermal oil recovery process. Through benchmark studies using the 14 component reaction model the new ESDIRK solvers<br>are shown to improve computational speed when compared to the widely used multi-step BDF methods DASSL and LSODE.<br><br>Phase changes are known to cause convergence problems for the integration method. We propose an algorithm for detection and location of phase changes based on discrete event system theory. Experiments show that the algorithm improves the robustness of the integration process near phase oundaries by lowering the number convergence and error test failures by more than 50% compared to direct integration without the new algorithm.