Three-phase equilibrium calculations for water-CO2-hydrocarbon mixtures are required in the compositional simulation of various applications in CO2 storage, geothermal systems, and enhanced oil recovery. The very low solubility of hydrocarbon components in water leads to a special mathematical structure of the problem. Several techniques were suggested, such as the free-water flash (FWF) and the augmented free-water flash (AFWF); in the former, the aqueous phase is pure water, while in the latter only certain components, CO2 or methane for example, are dissolved in the aqueous phase. However, only the first-order successive substitution method was used in the previous published approaches, making them unattractive for compositional simulations in which a significant number of phase equilibrium calculations are performed. In this work, a robust and efficient AFWF method is proposed, using combined successive substitutions-modified Newton iterations. The new method is general, allowing partial solubility of any selected component in the water-rich phase, depending on the specific compositions and operating conditions. A detailed description of second-order methods in a Gibbs energy minimization framework for the general AFWF is presented. In the AFWF, the dimension of the problem and the number of function evaluations (thus the computation time) are significantly reduced. Moreover, it is shown that the augmented method always has better convergence properties than its conventional multiphase flash counterpart, in both first- and second-order methods. The new AFWF method is tested for various hydrocarbon-water-CO2 mixtures and proved to be robust and efficient, systematically outperforming the conventional approach. Unlike in previous AFWF formulations, the number of components soluble in water is not limited, leading to a controlled accuracy with respect to a full three-phase equilibrium, even at high pressures and/or large amounts of CO2.@en

In this work, we present a unified framework for the simulation of CO₂ sequestration problems at various time and space scales. The parametrization technique utilizes thermodynamic state-dependent operators expressing the governing equations for the thermal-compositional-reactive system to solve the nonlinear problem. This approach provides flexibility in the assembly of the Jacobian, which allows straightforward implementation of advanced thermodynamics. We validate our simulation framework through several simulation studies including complex physical phenomena relevant to CCUS. The proposed simulation framework is validated against a set of numerical and experimental benchmark tests, demonstrating the efficiency and accuracy of the modeling framework for CCUS-related subsurface applications. Important physical phenomena resulting from the complex thermodynamic interactions of CO₂ and impurities with reservoir fluids can be accurately captured now in detailed dynamic simulation. The investigated simulation scenarios include a reproduction of lab experiments at the core scale, investigation of macro-scale analog model and simulation of large-scale industrial application. The simulation time can also span from hours to years among various applications. Complex thermal-compositional-reactive phenomena can be addressed at each of these space and time scales. The unified thermodynamic description allows us to perform all these simulations for a reasonable CPU time due to advanced parametrization techniques and efficient GPU capabilities in our in-house reservoir simulator DARTS.

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Several compositional reservoir simulators based on equations of state (EoS) have been designed. Yet, few of them can deal with thermal processes such as steam injection and no fully compositional thermal simulation of the steam injection process has been proposed with extra-heavy oils yet. Those simulations appear essential and will offer better tools to decide whether to carry out the exploitation of a heavy oil field or not. In those processes, the accurate modelling of the water/steam phase plays an important role and accurate multiphase equilibrium calculations are necessary. Thermodynamics generate highly nonlinear problems. Besides, in reservoir simulation a huge amount of phase equilibrium calculations is required, and a single failure may cause significant error propagations leading to false solutions. This study presents several improvements leading to a more robust and efficient phase equilibrium calculation (stability and flash) program. A general multiphase flash implementing all the developed algorithms is presented and tested against experimental and literature data. It can handle any number of phases; a numerical example consists in a four-phase simulation of CO₂ injection. Simulations of steam flooding are performed with highly heterogeneous reservoirs. Besides, a fully compositional simulation of the SAGD process for an extra heavy bitumen is performed, which appears to be the one of the first simulation of the kind in the literature.

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