Numerical Modeling of CO2 Sequestration within a Five-Spot Well Pattern in the Morrow B Sandstone of the Farnsworth Hydrocarbon Field: Comparison of the TOUGHREACT, STOMP-EOR, and GEM Simulators

The objectives of this study were (1) to assess the fate and impact of CO2 injected into the Morrow B Sandstone in the Farnsworth Unit (FWU) through numerical non-isothermal reactive transport modeling, and (2) to compare the performance of three major reactive solute transport simulators, TOUGHREACT, STOMP-EOR, and GEM, under the same input conditions. The models were based on a quarter of a five-spot well pattern where CO2 was injected on a water-alternating-gas schedule for the first 25 years of the 1000 year simulation. The reservoir pore fluid consisted of water with or without petroleum. The results of the models have numerous broad similarities, such as the pattern of reservoir cooling caused by the injected fluids, a large initial pH drop followed by gradual pH neutralization, the long-term persistence of an immiscible CO2 gas phase, the continuous dissolution of calcite, very small decreases in porosity, and the increasing importance over time of carbonate mineral CO2 sequestration. The models differed in their predicted fluid pressure evolutions; amounts of mineral precipitation and dissolution; and distribution of CO2 among immiscible gas, petroleum, formation water, and carbonate minerals. The results of the study show the usefulness of numerical simulations in identifying broad patterns of behavior associated with CO2 injection, but also point to significant uncertainties in the numerical values of many model output parameters.

How to use solutions of Advection-Dispersion Equation to describe reactive solute transport through porous media

ResumenLas soluciones de la Ecuación de Advección-Dispersión son usadas frecuentemente para describir el transporte de solutos a través de medios porosos, considerando adsorción en equilibrio, de tipo lineal y reversible. Para indicar algunas sugerencias acerca de este tema, se hizo una revisión de las soluciones analíticas disponibles. Hay soluciones para Problemas con Condiciones de Frontera, de primer y tercer-tipo en la entrada así como de primer y segundo-tipo a la salida. Se analiza el comportamiento de las soluciones equivalentes, para sistemas finitos y semi-infinitos, observando que las soluciones de los sistemas semi-infinitos se aproximan a las correspondientes de los sistemas finitos conforme la condición de frontera de salida en el infinito se aproxima a la ubicación de medición del sistema finito. Solamente se presentan las soluciones analíticas con condiciones de frontera de segundo-tipo a la salida, ya que son iguales a las correspondientes soluciones analíticas con frontera de primer-tipo a la salida, para ambos tipos de condiciones de frontera de entrada usadas. Un análisis paramétrico, basado en el número de Peclet, muestra que todas las soluciones convergen cuando el número de Peclet es mayor que veinte. Los sistemas investigados deben tener un número de Peclet mayor que cinco para usar con confianza las soluciones de la Ecuación de Advección-Dispersión para describir el transporte de soluto en medios porosos.Palabras Clave: Ecuación de Advección-Difusión, Soluciones Analíticas, Transporte de Solutos Reactivos, Medios Porosos.AbstractThe solutions of Advection-Dispersion Equation are frequently used to describe solute transport through porous media when considering lineal and reversible equilibrium adsorption. To notice some warnings about this item, a review of analytical solutions available was done. There are solutions for Boundary Value Problems with first and third-type inlet boundary conditions as well as first and second-type outlet boundary condition. The behavior of equivalent solutions for finite and semi-infinite systems are analyzed, observing that semi-infinite system solutions approximates to the corresponding finite ones as the “infinite” outlet boundary condition approach to the finite measurement location. Because the analytical solutions with a first-type outlet boundary condition are equal to the corresponding analytical solutions with a second-type one, for both inlet boundary condition type used, only the latter is presented. A parametric analysis based on Peclet number shows that all solutions converge for Peclet number greater than twenty. Systems under research must have Peclet number greater than five to use confidently the solutions of Advection-Dispersion Equation to describe reactive solute transport through porous media.Keywords: Advection-Diffusion Equation, Analytical solutions, Reactive Solute Transport, Porous Media.

Simulation of reactive solute transport in the critical zone: a Lagrangian model for transient flow and preferential transport

We present a method to simulate fluid flow with reactive solute transport in structured, partially saturated soils using a Lagrangian perspective. In this context, we extend the scope of the Lagrangian Soil Water and Solute Transport Model (LAST) (Sternagel et al., 2019) by implementing vertically variable, non-linear sorption and first-order degradation processes during transport of reactive substances through a partially saturated soil matrix and macropores. For sorption, we develop an explicit mass transfer approach based on Freundlich isotherms because the common method of using a retardation factor is not applicable in the particle-based approach of LAST. The reactive transport method is tested against data of plot- and field-scale irrigation experiments with the herbicides isoproturon and flufenacet at different flow conditions over various periods. Simulations with HYDRUS 1-D serve as an additional benchmark. At the plot scale, both models show equal performance at a matrix-flow-dominated site, but LAST better matches indicators of preferential flow at a macropore-flow-dominated site. Furthermore, LAST successfully simulates the effects of adsorption and degradation on the breakthrough behaviour of flufenacet with preferential leaching and remobilization. The results demonstrate the feasibility of the method to simulate reactive solute transport in a Lagrangian framework and highlight the advantage of the particle-based approach and the structural macropore domain to simulate solute transport as well as to cope with preferential bypassing of topsoil and subsequent re-infiltration into the subsoil matrix.

Investigating the impact of exit effects on solute transport in macroporous media

The effect of macropore flow on solute transport has spurred much research over the last forty years. In this study, non-reactive solute transport in water-saturated columns filled with porous media crossed by a macropore was experimentally and numerically investigated. The emphasis was put on the study of exit effects, whose very existence is inherent to the finite size of any experimental column. We specifically investigated the impact of a filter at the column outlet on water flow and solute transport in macroporous systems. Experiments involving breakthrough measurements and magnetic resonance imaging (MRI) showed that solute transport displayed some significant non-unidirectional features, with a strong mass exchange at the interface between the macropore and the matrix. Fluid dynamics and transport simulations indicated that this was due to the non-unidirectional nature of the flow field close to the outlet filter. The flow near the exit of the column was shown to be strongly impacted by the presence of the outlet filter, which acts as a barrier and redistributes water from the macropore to the matrix. This impact was apparent on the breakthrough curves and the MRI images. It was also confirmed by computer simulations and could, if not properly taken into account, impede the accurate inference of the transport properties of macroporous media from breakthrough experiments.

Simulation of reactive solute transport in the critical zone: A Lagrangian model for transient flow and preferential transport

We present an approach to simulate reactive solute transport within the Lagrangian Soil Water and Solute Transport Model framework (LAST). The LAST-Model is based on a Lagrangian perspective describing the (1-D) movement of discrete water particles, which travel at different velocities and carry solutes through a heterogeneous, partially saturated soil that is separated into a soil matrix and structural macropore domain. In this study, we implement an approach to represent non-linear sorption and first-order degradation processes of reactive solutes under well-mixed and preferential flow conditions in the critical zone. The intensity of the two reactive transport processes may vary with the soil depth, to account for topsoil that facilitates enhanced microbial activity (and hence sorption) as well as chemical turnover rates. This expanded LAST-Model is evaluated with simulations of conservative tracer transport and reactive transport of the herbicide Isoproturon, at different flow conditions, and compared to data from field experiments. Additionally, the model is compared to simulations from the commonly used HYDRUS 1-D model. Both models show equal performance at a matrix flow dominated site, but LAST better matches indicators of preferential flow at a macropore flow dominated site. These results demonstrate the feasibility of the approach to simulate reactive transport in the LAST-Model framework, and highlight the advantage of the structural macropore domain to cope with preferential bypassing of topsoil and subsequent re-infiltration into the subsoil matrix.

Investigating the impact of exit effects on solute transport in macropored porous media

The effect of macropore flow on solute transport has spurred much research over the last forty years. In this study, non-reactive solute transport in columns filled by macropored porous media was experimentally and numerically investigated, and the emphasis was put on the study of exit effects, whose very existence is inherent to the finite size of any experimental column. We specifically investigated the impact of the presence of a filter at the column outlet on water flow and solute transport in macropored systems. Experiments involving breakthrough measurements and magnetic resonance imaging (MRI) showed that solute transport displayed some significant non-unidirectional features, with a strong mass exchange at the interface between the macropore and the matrix. Fluid dynamics and transport simulations indicated that this was due to the non-unidirectional nature of the flow field close to the outlet filter. The flow near the exit of the column was shown to be strongly impacted by the presence of the outlet filter, which acts as a barrier and redistributes water from the macropore to the matrix. This impact was apparent on the breakthrough curves and the MRI images. It was also confirmed by computer simulations and could, if not properly taken into account, impede the accurate inference of the transport properties of macropored porous media from breakthrough experiments.