Search NASA⌕ Search

SEARCH · Search NASA

Results for “geochemical modeling”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 19 records

A Review of Lattice-Boltzmann Models Coupled with Geochemical Modeling Applied for Simulation of Advanced Waterflooding and Enhanced Oil Recovery Processes

To maintain economic profit and improve the oil production efficiency after the primary and secondary production phase, advanced waterflooding techniques such as low salinity waterflooding in carbonate reservoirs have been investigated in numerical simulations, laboratory experiments, and field pilot tests. Multiple underlying mechanisms have been proposed based on these studies, and they are still under debate. Various numerical modeling approaches are introduced, but there exists a lack of a pore-scale comprehensive modeling scheme to fully understand the processes. Lattice-Boltzmann method (LBM) is a type of numerical fluid flow modeling technique that shows capabilities and flexibilities in modeling pore-scale fluid flow to integrate physical–chemical processes within complex structures. The intrinsic feature of LBM makes it a promising framework for simulating advanced waterflooding due to its flexibility, accuracy, and parallel efficiency. LBM works either by itself for solving reactive transport problems or by coupling with a third-party reaction solver. This review mainly introduces the LBM fluid flow and reactive transport capabilities and the concept and modeling approaches to simulate advanced waterflooding techniques. Meanwhile, an evaluation of the coupled LBM models for enhanced oil recovery (EOR) simulations is discussed with future research challenges and directions concluded.

02 PETROLEUM↗

Geochemical Modeling of Celestite (SrSO 4 ) Precipitation and Reactive Transport in Shales

Celestite (SrSO 4 ) precipitation is a prevalent example of secondary sulfate mineral scaling issues in hydraulic fracturing systems, particularly in basins where large concentrations of naturally occurring strontium are present. Herein, we present a validated and flexible geochemical model capable of predicting celestite formation under such unconventional environments. Simulations were built using CrunchFlow and guided by experimental data derived from batch reactors. These data allowed the constraint of key kinetic and thermodynamic parameters for celestite precipitation under relevant synthetic hydraulic fracturing fluid conditions. Effects of ionic strength, saturation index, and the presence of additives were considered in the combined experimental and modeling construction. This geochemical model was then expanded into a more complex system where interactions between hydraulic fracturing fluids and shale rocks were allowed to occur subject to diffusive transport. We find that the carbonate content of a given shale and the presence of persulfate breaker in the system strongly impact the location and extent of celestite formation. The results of this study provide a novel multicomponent reactive transport model that may be used to guide future experimental design in the pursuit of celestite and other sulfate mineral scale mitigation under extreme conditions typical of hydraulic fracturing in shale formations.

54 ENVIRONMENTAL SCIENCES↗

Unraveling Hydrogen Induced Geochemical Reaction Mechanisms through Coupled Geochemical Modeling and Machine Learning

Underground hydrogen storage (UHS) provides a promising large-scale, long-term energy storage solution. A reasonable recovery of stored hydrogen is critical for a successful storage scheme. However, in subsurface reservoirs hydrogen is subject to active geochemical reactions that might result in hydrogen loss. In this study, we implemented a geochemical modeling approach coupled with an unsupervised machine learning technique called non-negative matrix factorization (NMF) to unravel the complex brine-rock-H 2 geochemical processes responsible for hydrogen losses, with particular focus on sulfate reduction reactions. NMF is applied to modeled mineral evolution and fluid component profiles to retrieve profiles that can be interpreted to more easily assess competing processes. NMF decouples simulated competing equilibrium reactions. This facilitates separation of overlapping reaction profiles from redox processes, dissolution fronts, and secondary precipitation while considering the effects of simulation parameters such as salinity, temperature, and total H 2 pressure. NMF successfully discriminates these competing effects in nonlinear ways, allowing robust interpretation. In addition, NMF reveals subtle coupled mineral associations and reaction fronts that are invisible to conventional model analysis. This integrated approach strengthens the conceptual understanding of complex nonlinear hydrogen-brine-rock interactions and advances geochemical research on UHS systems to resolve complexities in modeled geochemical systems without the need for direct experiments or prior knowledge. Furthermore, this study highlights the efficacy of combining geochemical modeling with machine learning techniques to enhance the interpretability of the intricate geochemical simulation output through deciphering the overlapping reaction path that cannot be achieved only using conventional analysis of geochemical models alone.

08 HYDROGEN↗

Mineral dissolution and precipitation during CO 2 injection at the Frio-I Brine Pilot: Geochemical modeling and uncertainty analysis

During the Frio-I Brine Pilot CO 2 injection experiment in 2004, distinct geochemical changes in response to the injection of 1600 tons of CO 2 were recorded in samples collected from the monitoring well. Previous geochemical modeling studies have considered dissolution of calcite and iron oxyhydroxides, or release of adsorbed iron, as the most likely sources of the increased ion concentrations. We explore in this modeling study possible alternative sources of the increasing calcium and iron, based on the data from the detailed petrographic characterization of the Upper Frio Formation “C”. Particularly, we evaluate whether dissolution of pyrite and oligoclase (anorthite component) can account for the observed geochemical changes. Due to kinetic limitations, dissolution of pyrite and anorthite cannot account for the increased iron and calcium concentrations on the time scale of the field test (10 days). However, dissolution of these minerals is contributing to carbonate and clay mineral precipitation on the longer time scales (1000 years). The one-dimensional reactive transport model predicts carbonate minerals, dolomite and ankerite, as well as clay minerals kaolinite, nontronite and montmorillonite, will precipitate in the Frio Formation “C” sandstone as the system progresses towards chemical equilibrium during a 1000-year period. Cumulative uncertainties associated with using different thermodynamic databases, activity correction models (Pitzer vs. B-dot), and extrapolating to reservoir temperature, are manifested in the difference in the predicted mineral phases. Furthermore, these models are consistent with regards to the total volume of mineral precipitation and porosity values which are predicted to within 0.002%.

54 ENVIRONMENTAL SCIENCES↗

Geochemical Modeling of the Confining Unit at a CO 2 Storage Site in the Williston Basin, North Dakota

Conference presentation for American Association of Petroleum Geologists (AAPG) Carbon Capture, Utilization, and Storage (CCUS) Conference, Houston, TX, April 25–27, 2023. This geochemical modeling study investigates the evolution of geochemical reactions among CO 2 , formation water, and rocks of the two confining units above and below the CO 2 storage unit at one of the permitted CO 2 storage sites in the Williston Basin. The model is built on PHREEQC-coded chemical equilibrium thermodynamics.

20 FOSSIL-FUELED POWER PLANTS↗

Hydrothermal hydration of Martian crust: illustration via geochemical model calculations

If hydrothermal Systems existed on Mars, hydration of crustal rocks may have had the potential to affect the water budget of the planet. We have conducted geochemical model calculations to investigate the relative roles of host rock composition, temperature, water-to-rock ratio, and initial fluid oxygen fugacity on the mineralogy of hydrothermal alteration assemblages, as well as the effectiveness of alteration to store water in the crust as hydrous minerals. In order to place calculations for Mars in perspective, models of hydrothermal alteration of three genetically related Icelandic volcanics (a basalt, andesite, and rhyolite) are presented, together with results for compositions based on SNC meteorite samples (Shergotty and Chassigny). Temperatures from 150 degrees C to 250 degrees C, water-to-rock ratios from 0.1 to 1000, and two initial fluid oxygen fugacities are considered in the models. Model results for water-to-rock ratios less than 10 are emphasized because they are likely to be more applicable to Mars. In accord with studies of low-grade alteration of terrestrial rocks, we find that the major controls on hydrous mineral production are host rock composition and temperature. Over the range of conditions considered, the alteration of Shergotty shows the greatest potential for storing water as hydrous minerals, and the alteration of Icelandic rhyolite has the lowest potential.

NASA Discipline Exobiology↗

A geochemical model for the formation of hydrothermal carbonates on Mars

It is often argued that substantially more carbon dioxide and water were degassed from the martian interior than can be found at present in the atmosphere, polar caps and regolith. Calculations have shown that atmospheric escape cannot account for all of the missing volatiles. Suggestions that carbon dioxide is stored as marine or lacustrine deposits, are challenged by Earth-based and spacecraft remote-sensing data. Moreover, recent modelling of the martian atmosphere suggests that rainfall or open bodies of water are in any case unlikely to have persisted for extended periods of time. Hydrothermal carbonates therefore provide a possible solution to this dilemma. Using an accessible terrestrial system (Iceland) as a guide to the underlying processes, and a host rock composition inferred from the least-altered martian meteorite, we present a geochemical model for the formation of carbonates in possible martian hydrothermal systems. Our results suggest that an extensive reservoir of carbonate minerals--equivalent to an atmospheric pressure of carbon dioxide of at least one bar--could have been sequestered beneath the surface by widespread hydrothermal activity in the martian past.

NASA Discipline Exobiology↗

Use of Groundwater Flow, Solute Transport, and Geochemical Modeling To Evaluate Long-Term Nitrate Plume Concentrations Following Phreatophyte Source Control - 17262

The Monument Valley, Arizona, Processing Site is a former uranium mill site within the Navajo Nation in northeastern Arizona. Milling activities between 1955 and 1968 resulted in contamination of groundwater in the shallow alluvium at the site. Remedial action was completed under Title I of the Uranium Mill Tailings Radiation Control Act of 1978. Site remediation activities between 1992 and 1994 removed surficial source material and other site-related contamination, but contamination of deeper soil, primarily by nitrate, remained between the excavation depth and the water table. Residual nitrate in these soils, from uranium ore processing at the mill, has continued to be a source of groundwater contamination. To evaluate the potential for native phreatophytes to control remaining source material, four-wing salt-bush and black grease-wood were planted in 2000 and 2005 within the footprints of the former tailings piles. The objectives of the plantings were to increase nitrate removal from soil water through root uptake and, because phreatophyte water usage is expected to equal or exceed annual precipitation, to halt nitrate loading to groundwater. Recent evaluation showed more than an 80% decrease in soil nitrate concentrations and no effective groundwater recharge in the planting area. Numerical groundwater flow, solute transport, and geochemical modeling were performed to evaluate the long-term response of the existing nitrate plume to the phreatophyte source control measures. This modeling will help determine if 100-year natural flushing is a viable compliance strategy for the nitrate plume. Results showed that nitrate concentrations in the alluvial aquifer are expected to drop below the standard of 10 mg/L as N in approximately 70 years as a result of the phreatophyte planting. Companion sensitivity analysis was also performed to better understand how uncertainty in groundwater flow model and solute transport model inputs would impact cleanup times. Even considering input uncertainty, nitrate concentrations are expected to reach the standard in the alluvial aquifer within 100 years. Recognizing that model predictions are not absolute, but represent the general potential for an event to occur, the model was used to identify key sampling locations to verify that the nitrate plume will attenuate as predicted. This evaluation identified locations that can be used to assess the viability of the modeling predictions within the next 50 years. If the source diminishes or no longer exists, modeling predicts that concentrations of nitrate and ammonium in these wells should show significant declines over the next 10-55 years. If downward concentration trends do not occur as predicted, other remedial strategies may need to be evaluated to meet groundwater standards within the specified 100-year duration. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Equilibrium geochemical modeling of a seasonal thermal energy storage aquifer field test

A geochemical mathematical modeling study designed to investigate the well plugging problems encountered at the Auburn University experimental field tests is summarized. The results, primarily of qualitative interest, include: (1) loss of injectivity was probably due to a combination of native particulate plugging and clay swelling and dispersion; (2) fluid-fluid incompatibilities, hydrothermal reactions, and oxidation reactions were of insignificant magnitude or too slow to have contributed markedly to the plugging; and (3) the potential for and contributions from temperature-induced dissolved gas solubility reductions, capillary boundary layer viscosity increases, and microstructural deformation cannot be deconvolved from the available data.

Stottlemyre, J. S.↗

A conceptual geochemical model of the geothermal system at Surprise Valley, CA

Characterizing the geothermal system at Surprise Valley (SV), northeastern California, is important for determining the sustainability of the energy resource, and mitigating hazards associated with hydrothermal eruptions that last occurred in 1951. Previous geochemical studies of the area attempted to reconcile different hot spring compositions on the western and eastern sides of the valley using scenarios of dilution, equilibration at low temperatures, surface evaporation, and differences in rock type along flow paths. These models were primarily supported using classical geothermometry methods, and generally assumed that fluids in the Lake City mud volcano area on the western side of the valley best reflect the composition of a deep geothermal fluid. In this contribution, we address controls on hot spring compositions using a different suite of geochemical tools, including optimized multicomponent geochemistry (GeoT) models, hot spring fluid major and trace element measurements, mineralogical observations, and stable isotope measurements of hot spring fluids and precipitated carbonates. We synthesize the results into a conceptual geochemical model of the Surprise Valley geothermal system, and show that high-temperature (quartz, Na/K, Na/K/Ca) classical geothermometers fail to predict maximum subsurface temperatures because fluids re-equilibrated at progressively lower temperatures during outflow, including in the Lake City area. We propose a model where hot spring fluids originate as a mixture between a deep thermal brine and modern meteoric fluids, with a seasonally variable mixing ratio. The deep brine has deuterium values at least 3 to 4‰ lighter than any known groundwater or high-elevation snow previously measured in and adjacent to SV, suggesting it was recharged during the Pleistocene when meteoric fluids had lower deuterium values. The deuterium values and compositional characteristics of the deep brine have only been identified in thermal springs and groundwater samples collected in proximity to structures that transmit thermal fluids, suggesting the brine may be thermal in nature. On the western side of the valley at the Lake City mud volcano, the deep brine-meteoric water mixture subsequently boils in the shallow subsurface, precipitates calcite, and re-equilibrates at about 130 °C. On the eastern side of the valley, meteoric fluid mixes to a greater extent with the deep brine, cools conductively without boiling, and the composition is modified as dissolved elements are sequestered by secondary minerals that form along the cooling and outflow path at temperatures <130 °C. Re-equilibration of geothermal fluids at lower temperatures during outflow explains why subsurface temperature estimates based on classical geothermometry methods are highly variable, and fail to agree with temperature estimates based on dissolved sulfate-oxygen isotopes and results of classical and multicomponent geothermometry applied to reconstructed deep well fluids. Furthermore, the proposed model is compatible with the idea suggested by others that thermal fluids on the western and eastern side of the valley have a common source, and supports the hypothesis that low temperature re-equilibration during west to east flow is the major control on hot spring fluid compositions, rather than dilution, evaporation, or differences in rock type.

15 GEOTHERMAL ENERGY↗

Geochemical Modeling Using OLI Systems Mixed Solvent Electrolyte Model in Support of the Waste Isolation Pilot Plant

Aqueous electrolyte thermodynamic models were developed for synthetic Salado (GWB) and Castile (ERDA-6) brines to inform the experimental design and to facilitate laboratory data interpretation in geochemical studies supporting disposal in the Waste Isolation Pilot Plant (WIPP). The thermodynamic models, which include the relevant vapor-liquid-solid equilibria for the oxidation-reduction conditions of interest, enable computation of system parameters such as activity-based pH, E h [vs. standard hydrogen electrode (SHE)], ionic strength, total dissolved solids, and solution density; the chemical speciation of all phases; saturation tendencies for thermodynamically feasible solids; and changes in brine chemistry because of the addition of H 2 (g), argon, MgO, Fe(0), and other waste form components. The impacts of oxidation-reduction potential (ORP) and pH on aqueous speciation and dominant solid phases were also assessed with the aid of real-solution Pourbaix diagrams for key elements of interest. In addition to the OLI modeling results, limited measurement data for pH and ORP standards are provided, analyzed, and discussed.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Geochemical Model of E h and pH Transitions in Pore Fluids during Saltstone and SDU Concrete Aging: Saltstone Disposal Facility PA Revision

The chemical and physical properties of the cementitious materials (dry cement, blast furnace slag, and fly ash) used to construct the Saltstone Disposal Units (SDUs) and saltstone waste form play a key role in the design and long-term performance of the Saltstone Disposal Facility. Chemical degradation of the reducing saltstone and concrete over time will impact radionuclide release and transport due to the changing chemical composition of groundwater (GW) percolating through the porous saltstone waste form. An equilibrium reaction path model was developed using The Geochemist’s Workbench® (GWB) software to estimate the timescales (expressed as number of pore volumes) for chemical degradation of the reducing cementitious materials as indicated by changes in redox potential (E h ) and pH.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗