caa a22 4500 463162854 CHVBK 20180406164752.0 cr unu---uuuuu 170326e20070901xx s 000 0 eng 10.1007/s11242-006-9079-y doi (NATIONALLICENCE)springer-10.1007/s11242-006-9079-y Efficient integration of stiff kinetics with phase change detection for reactive reservoir processes [Elektronische Daten] [Morten Kristensen, Margot Gerritsen, Per Thomsen, Michael Michelsen, Erling Stenby] We propose the use of implicit one-step Explicit Singly Diagonal Implicit Runge-Kutta (ESDIRK) 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 as well 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 are shown to improve computational speed when compared to the widely used multi-step BDF methods DASSL and LSODE. 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 boundaries by lowering the number convergence and error test failures by more than 50% compared to direct integration without the new algorithm. Springer Science+Business Media, Inc., 2007 Reactive transport processes nationallicence Stiff ODE solvers nationallicence ESDIRK methods nationallicence Discrete event systems nationallicence Phase change detection nationallicence Differential-algebraic equations nationallicence Multi-scale methods nationallicence Operator splitting nationallicence Enhanced oil recovery nationallicence In situ combustion nationallicence Kristensen Morten Department of Chemical Engineering, Technical University of Denmark, Building 229, 2800 Kgs, Lyngby, Denmark aut Gerritsen Margot Department of Energy Resources Engineering, Stanford University, Green Earth Sciences Building, 94305-2220, Stanford, CA, USA aut Thomsen Per Informatics and Mathematical Modelling, Technical University of Denmark, Building 305, 2800 Kgs, Lyngby, Denmark aut Michelsen Michael Department of Chemical Engineering, Technical University of Denmark, Building 229, 2800 Kgs, Lyngby, Denmark aut Stenby Erling Department of Chemical Engineering, Technical University of Denmark, Building 229, 2800 Kgs, Lyngby, Denmark aut Transport in Porous Media Kluwer Academic Publishers 69/3(2007-09-01), 383-409 0169-3913 69:3<383 2007 69 11242 https://doi.org/10.1007/s11242-006-9079-y text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s11242-006-9079-y text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Kristensen Morten Department of Chemical Engineering, Technical University of Denmark, Building 229, 2800 Kgs, Lyngby, Denmark aut NATIONALLICENCE 700 1- Gerritsen Margot Department of Energy Resources Engineering, Stanford University, Green Earth Sciences Building, 94305-2220, Stanford, CA, USA aut NATIONALLICENCE 700 1- Thomsen Per Informatics and Mathematical Modelling, Technical University of Denmark, Building 305, 2800 Kgs, Lyngby, Denmark aut NATIONALLICENCE 700 1- Michelsen Michael Department of Chemical Engineering, Technical University of Denmark, Building 229, 2800 Kgs, Lyngby, Denmark aut NATIONALLICENCE 700 1- Stenby Erling Department of Chemical Engineering, Technical University of Denmark, Building 229, 2800 Kgs, Lyngby, Denmark aut NATIONALLICENCE 773 0- Transport in Porous Media Kluwer Academic Publishers 69/3(2007-09-01), 383-409 0169-3913 69:3<383 2007 69 11242 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer