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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Molecular Modeling and Molecular Dynamics Simulation of a Packed and Intact Bacterial Microcompartment

Bacterial microcompartments (BMCs) are protein-bound organelles found in some bacteria which encapsulate enzymes for enhanced catalytic activity. These compartments spatially sequester enzymes within semipermeable shell proteins and are packed full of enzyme cargoes and metabolites as they fulfill their function. Coupling together recent SAXS and proteomics work, it is possible to develop molecular models for these microcompartments and interrogate enzyme and metabolite dynamics within. Our primary goal of this study is to quantify the permeability of metabolite glyceraldehyde-3-phosphate (G3P) and dihydroxyacetone phosphate (DHAP) across the BMC shell through classical molecular dynamics simulation. The Haliangium ochraceum model of BMC shell (PDB: 6MZX) was used to model an intact BMC of approximately 10 million atoms. Working at this scale presented its own challenges in managing large data sets, with multiple challenges and hardware advances discussed that facilitated this work. Over approximately 750 ns of aggregate simulation, we see multiple permeation events for these metabolites that were added at high concentration through the pores present within BMC shell tiles. When compared to independent permeability estimates for the same metabolites determined through replica exchange umbrella sampling simulations, the permeabilities varied by approximately 3 orders of magnitude. Regardless, the permeability coefficients for both G3P and DHAP are highly similar and very high, such that only very small concentration gradients can be maintained across the BMC shell between the cytosol and BMC interior. The large simulation systems also facilitated comparisons for molecular diffusivity in the crowded environment within the BMC shell. By our estimates, the viscosity within a packed BMC shell is at least 10-fold higher than it would be in neat solution and is the real driver for varying permeability estimates we obtained through simulation. These findings will be used as design inputs for future bioengineering efforts to make products from BMCs, highlighting how permeable BMC shells can be.

Diffusion↗
DOE OSTI2018

Microseismicity cloud can be substantially larger than the associated stimulated fracture volume: the case of the Paralana Enhanced Geothermal System

Here, the goal of hydraulic stimulation is to increase formation permeability in the near vicinity of a well. However, there remain technical challenges around measuring the outcome of this operation. During two Enhanced Geothermal System (EGS) stimulations in South Australia, Paralana in 2011 and Habanero in 2003, extensive catalogs of microseismicity were recovered. It is often assumed that shear failure of existing fractures is the main mechanism behind both the induced earthquakes and any permeability enhancement. This underpins a common notion, that the seismically active volume is also the stimulated reservoir. In this paper, we compute the density of earthquake hypocenters and provide evidence that, under certain conditions, this spatiotemporal quantity is a reasonable proxy for pore pressure increase. We then apply an inverse modeling approach that uses the earthquake observations and a modified reservoir simulator to estimate the parameters of a permeability evolution relation. The regime implied by the data indicates that most permeability enhancement occurred very near to the wellbore and was not coincident with the bulk of the seismicity, whose volume was about two orders of magnitude larger. Thus, we conclude that, in some cases, it is possible for permeability enhancement and induced seismicity to be decoupled, in which case the seismically active volume is a poor indicator of the stimulated reservoir. Our results raise serious questions about the effectiveness of hydroshearing as a stimulation mechanism in EGS. Finally, this study extends our understanding of the complex processes linking earthquakes, fluid pressure, and permeability in both natural and engineered settings.

58 GEOSCIENCES↗
DOE OSTI2018

Geophysical and Mineralogical Controls on the Rheology of Fracture Slip and Seal Breaching (Final Report)

This work explores the geophysical and mineralogical controls on the rheology of fractures and faults to define the modes of permeability evolution and the potential for the breaching of seals for subsurface reservoirs. In particular, the work is arranged to determine the dynamic response of faults to shear reactivation (Parts I-III), their post slip and inter-seismic healing (Parts IV-V), their response to chemically reactive alteration (Parts VI-VII) and then upscaling via digital rock physics models (Parts IIX-XI). The work first defines the principal controls on frictional strength and stability in caprocks and unconventional reservoirs and their consequences for permeability evolution in shales (Part I). This linkage is extended to explore the impact of both mineralogy (Part II) and fracture roughness (Part III) on permeability evolution and to link this to the frictional and stability behavior of faults. The important impacts of post-slip healing during interseismic periods is then delineated (Part IV) and constrained using tightly controlled observations of reactivation displacements and permeability measurement (Part V). The role of corrosive fluids in both dissolving (Part VI) and transforming (Part VII) minerals within the fracture walls and cements is then explored, together with impacts on friction, stability and permeability. Finally, process-based models are applied to upscale the friction-stability-permeability response of both gouge-filled faults (Parts VIII and IX) and rough fractures (Part X) together with chemically-driven compaction impacting long-term interseismic sealing (Part XI).

58 GEOSCIENCES↗
DOE OSTI2010

The Hydrogeologic Character of the Lower Tuff Confining Unit and the Oak Springs Butte Confining Unit in the Tuff Pile Area of Central Yucca Flat

The lower tuff confining unit (LTCU) in the Yucca Flat Corrective Action Unit (CAU) consists of a monotonous sequence of pervasively zeolitized volcanic tuff (i.e., mostly bedded with lesser nonwelded to poorly welded tuff; not fractured) (Bechtel Nevada, 2006). The LTCU is an important confining unit beneath Yucca Flat because it separates the alluvial and volcanic aquifers, where many underground nuclear tests were conducted, from the regional lower carbonate aquifer. Recent sub-CAU-scale modeling by Los Alamos National Laboratory in the Tuff Pile area of Yucca Flat (Boryta, et al., in review) includes postulated low-porosity, high-permeability zones (i.e., fractured welded-tuff aquifers) within the LTCU. This scenario indicates that such postulated low-porosity, high-permeability zones could provide fast-path lateral conduits to faults, and eventually to the lower carbonate aquifer. A fractured and faulted lower carbonate aquifer is postulated to provide a flow path(s) for underground test-derived contaminants to potential offsite receptors. The ramifications of such a scenario are obvious for groundwater flow and contaminant migration beneath Yucca Flat. This paper describes the reasoning for not including postulated low-porosity, high-permeability zones within the LTCU in the Tuff Pile area or within the LTCU in the Yucca Flat CAU-scale model. Both observational and analytical data clearly indicate that the LTCU in the Tuff Pile area consists of pervasively zeolitic, nonwelded to poorly welded tuffs that are classified as tuff confining units (i.e., high-porosity, low-permeability). The position regarding the LTCU in the Tuff Pile area is summarized as follows: • The LTCU in the Tuff Pile area consists of a monotonous sequence of predominantly zeolitic nonwelded to poorly welded tuffs, and thus is accurately characterized hydrogeologically as a tuff confining unit (aquitard) in the Yucca Flat-Climax Mine hydrostratigraphic framework model (Bechtel Nevada, 2006). • No welded-tuff (or lava-flow aquifers), referred to as low-porosity, high-permeability zones in Boryta et al. (in review), are present within the LTCU in the Tuff Pile area. • Fractures within the LTCU are poorly developed, a characteristic of zeolitic tuffs; and fracture distributions are independent of stratigraphic and lithologic units (Prothro, 2008). • Groundwater flow and radionuclide transport will not be affected by laterally extensive zones of significantly higher permeability within the LTCU in the Tuff Pile area. Although not the primary focus of this report, the hydrogeologic character of the Oak Spring Butte confining unit (OSBCU), located directly below the LTCU, is also discussed. The OSBCU is lithologically more diverse, and does include nonwelded to partially welded ash-flow tuffs. However, these older ash-flow tuffs are poorly welded and altered (zeolitic to quartzofeldspathic), and consequently, would tend to have properties similar to a tuff confining unit rather than a welded-tuff aquifer.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Global Geo-processed Data of Aquifer Properties by 0.5° Grid, Country and Water Basins

This repository of global hydrogeologic datasets contains aquifer properties on 0.5° scale, including depth to groundwater (Fan et al., 2013), aquifer thickness (de Graaf et al., 2015), WHYMap aquifer classes (Richts et al., 2011), porosity and permeability (Gleeson et al., 2014), digitized and geo-processed from their respective sources. Globally gridded aquifer properties could be used independently to estimate global groundwater availability or used as critical inputs to the superwell model to simulate groundwater extraction and provide estimates of pumped volumes and unit costs under user-specific scenarios. Key resources related to this data are: Niazi, H., Ferencz, S., Graham, N., Yoon, J., Wild, T., Hejazi, M., Watson, D., & Vernon, C. (2024; In-prep). Long-term Hydro-economic Assessment Tool for Evaluating Global Groundwater Cost and Supply: Superwell v1. Geoscientific Model Development. superwell model repository which uses this data to simulate groundwater extraction and provides estimates of the global extractable volumes and unit-costs ($/km3) of accessible groundwater production under user-specified extraction scenarios. Repository Overview Main output: aquifer_properties.csv contains all processed outputs, including aquifer properties like porosity, permeability, aquifer thickness, and depth to groundwater. shapefiles.zip: contains all digitized GIS databases and shapefile for all aquifer properties prep_inputs.R: R script that processes the shapefiles to produce the aquifer_properties file plot_inputs.R: R script for plotting the maps and conducting preliminary analysis on the available groundwater volume basin_to_country_mapping.csv, basin_country_region_mapping.csv and continent_county_mapping.csv provide the mapping between continents, 32 energy-economic macro regions, countries, and water basins for post-processing aquifer_properties.csv Maps: Each map visualizes the spatial distribution of one of the aquifer properties across the globe map_in_Porosity.png map_in_Permeability.png map_in_Aquifer_thickness.png map_in_Depth_to_water.png map_in_Grid_area_km.png map_in_WHYClass.png Sample inputs sample_inputs.py: this script samples inputs from the aquifer_properties dataset, ensuring the sampled and original inputs maintain the same distributions sampled_data_100.csv contains 100 sampled data points and sampled_data_100.png compares their distributions Dataset Overview The main outputs are consolidated in a comprehensive aquifer_properties.csv file and include the following fields: GridCellID: Unique identifier for each (roughly 0.5°) grid cell Continent: Continent name Country: Country name GCAM_basin_ID: Identifier for GCAM hydrologic basin Basin_long_name: Full name of the basin WHYClass: Hydrogeologic classification based on WHYMap aquifer classes (Richts et al., 2011) Porosity: Soil porosity (%) (Gleeson et al., 2014) Permeability: Soil permeability (in square meters; Gleeson et al., 2014) Aquifer_thickness: Thickness of the aquifer (in meters; de Graaf et al., 2015) Depth_to_water: Depth to groundwater (in meters; Fan et al., 2013) Grid_area: Area of the grid cell (in square meters) Key References The datasets are digitized versions of global hydrogeologic properties from the following key literature sources: Depth to Groundwater: Fan, Y., Li, H., & Miguez-Macho, G. (2013). Global Patterns of Groundwater Table Depth. Science, 339(6122), 940-943. https://doi.org/10.1126/science.1229881 Aquifer Thickness: de Graaf, I. E. M., Sutanudjaja, E. H., van Beek, L. P. H., & Bierkens, M. F. P. (2015). A high-resolution global-scale groundwater model. Hydrol. Earth Syst. Sci., 19(2), 823-837. https://doi.org/10.5194/hess-19-823-2015 Porosity and Permeability: Gleeson, T., Moosdorf, N., Hartmann, J., & van Beek, L. P. H. (2014). A glimpse beneath earth's surface: GLobal HYdrogeology MaPS (GLHYMPS) of permeability and porosity. Geophysical Research Letters, 41(11), 3891-3898. https://doi.org/10.1002/2014GL059856 Aquifer classes: Richts, A., Struckmeier, W. F., & Zaepke, M. (2011). WHYMAP and the Groundwater Resources Map of the World 1:25,000,000. In J. A. A. Jones (Ed.), Sustaining Groundwater Resources: A Critical Element in the Global Water Crisis (pp. 159-173). Springer Netherlands. https://doi.org/10.1007/978-90-481-3426-7_10 Cite as Niazi, H., Watson, D., Hejazi, M., Yonkofski, C., Ferencz, S., Vernon, C., Graham, N., Wild, T., & Yoon, J. (2024). Global Geo-processed Data of Aquifer Properties by 0.5° Grid, Country and Water Basins. MSD-LIVE Data Repository. https://doi.org/10.57931/2307831 Contact Reach out to Hassan Niazi or open an issue in superwell repository for questions or suggestions.

aquifer thickness↗
DOE OSTI2024

Global Geo-processed Data of Aquifer Properties by 0.5° Grid, Country and Water Basins

This repository of global hydrogeologic datasets contains aquifer properties on 0.5° scale, including depth to groundwater (Fan et al., 2013), aquifer thickness (de Graaf et al., 2015), WHYMap aquifer classes (Richts et al., 2011), recharge (Döll and Fiedler, 2008; Gleeson et al., 2016), lakes (Messager et al., 2016), porosity and permeability (Gleeson et al., 2014), digitized and geo-processed from their respective sources. Globally gridded aquifer properties could be used independently to estimate global groundwater availability or used as critical inputs to the superwell model to simulate groundwater extraction and provide estimates of pumped volumes and unit costs under user-specific scenarios. Key resources related to this data are: Niazi, H., Ferencz, S. B., Graham, N. T., Yoon, J., Wild, T. B., Hejazi, M., Watson, D. J., & Vernon, C. R. (2025). Long-term hydro-economic analysis tool for evaluating global groundwater cost and supply: Superwell v1.1. Geoscientific Model Development, 18(5), 1737-1767. https://doi.org/10.5194/gmd-18-1737-2025 superwell model repository which uses this data to simulate groundwater extraction and provides estimates of the global extractable volumes and unit-costs ($/km3) of accessible groundwater production under user-specified extraction scenarios. Repository Overview Main output: aquifer_properties_rec.csv contains all processed outputs, including aquifer properties like porosity, permeability, recharge, lake areas, aquifer thickness, and depth to groundwater. shapefiles.zip: contains all digitized GIS databases and shapefile for all aquifer properties prep_inputs.R and prep_inputs_recharge_lakes.R: R scripts that process the shapefiles to produce the aquifer_properties_rec.csv file plot_inputs.R: R script for plotting the maps and conducting preliminary analysis on the available groundwater volume basin_to_country_mapping.csv, basin_country_region_mapping.csv and continent_county_mapping.csv provide the mapping between continents, 32 energy-economic macro regions, countries, and water basins for post-processing aquifer_properties_rec.csv Maps: Each map visualizes the spatial distribution of one of the aquifer properties across the globe map_in_Porosity.png map_in_Permeability.png map_in_Aquifer_thickness.png map_in_Depth_to_water.png map_in_Recharge.png map_in_Grid_area_km.png map_in_Lake_area_km.png map_in_WHYClass.png Sample inputs sample_inputs.py: this script samples inputs from the aquifer_properties_rec dataset, ensuring the sampled and original inputs maintain the same distributions sampled_data_100.csv contains 100 sampled data points and sampled_data_100.png compares their distributions Dataset Overview The main outputs are consolidated in a comprehensive aquifer_properties_rec.csv file and include the following fields: GridCellID: Unique identifier for each (roughly 0.5°) grid cell Continent: Continent name Country: Country name GCAM_basin_ID: Identifier for GCAM hydrologic basin Basin_long_name: Full name of the basin WHYClass: Hydrogeologic classification based on WHYMap aquifer classes (Richts et al., 2011) Porosity: Soil porosity (%) (Gleeson et al., 2014) Permeability: Soil permeability (in square meters; Gleeson et al., 2014) Aquifer_thickness: Thickness of the aquifer (in meters; de Graaf et al., 2015) Depth_to_water: Depth to groundwater (in meters; Fan et al., 2013) Recharge: long-term annual averaged recharge rates (in m/yr; Döll and Fiedler, 2008; Gleeson et al., 2016) Grid_area: Area of the grid cell (in square meters) Lakes_area: Area of inland lakes (in square meters; Messager et al., 2016) Key References The datasets are digitized versions of global hydrogeologic properties from the following key literature sources: Depth to Groundwater: Fan, Y., Li, H., & Miguez-Macho, G. (2013). Global Patterns of Groundwater Table Depth. Science, 339(6122), 940-943. https://doi.org/10.1126/science.1229881 Aquifer Thickness: de Graaf, I. E. M., Sutanudjaja, E. H., van Beek, L. P. H., & Bierkens, M. F. P. (2015). A high-resolution global-scale groundwater model. Hydrol. Earth Syst. Sci., 19(2), 823-837. https://doi.org/10.5194/hess-19-823-2015 Porosity and Permeability: Gleeson, T., Moosdorf, N., Hartmann, J., & van Beek, L. P. H. (2014). A glimpse beneath earth's surface: GLobal HYdrogeology MaPS (GLHYMPS) of permeability and porosity. Geophysical Research Letters, 41(11), 3891-3898. https://doi.org/10.1002/2014GL059856 Aquifer classes: Richts, A., Struckmeier, W. F., & Zaepke, M. (2011). WHYMAP and the Groundwater Resources Map of the World 1:25,000,000. In J. A. A. Jones (Ed.), Sustaining Groundwater Resources: A Critical Element in the Global Water Crisis (pp. 159-173). Springer Netherlands. https://doi.org/10.1007/978-90-481-3426-7_10 Recharge: Döll, P., & Fiedler, K. (2008). Global-scale modeling of groundwater recharge. Hydrol. Earth Syst. Sci., 12(3), 863-885. https://doi.org/10.5194/hess-12-863-2008; Gleeson, T., Befus, K. M., Jasechko, S., Luijendijk, E., & Cardenas, M. B. (2016). The global volume and distribution of modern groundwater. Nature Geoscience, 9(2), 161-167. https://doi.org/10.1038/ngeo2590 Inland Lakes: Messager, M. L., Lehner, B., Grill, G., Nedeva, I., & Schmitt, O. (2016). Estimating the volume and age of water stored in global lakes using a geo-statistical approach. Nature Communications, 7(1), 13603. https://doi.org/10.1038/ncomms13603 Cite as Niazi, H., Watson, D., Hejazi, M., Yonkofski, C., Ferencz, S., Vernon, C., Graham, N., Wild, T., & Yoon, J. (2024). Global Geo-processed Data of Aquifer Properties by 0.5° Grid, Country and Water Basins. MultiSector Dynamics-Living, Intuitive, Value-adding, Environment. https://doi.org/10.57931/2484226 Contact Reach out to Hassan Niazi or open an issue in the superwell repository for questions or suggestions.

aquifer thickness↗
DOE OSTI2020

Coupled Thermo–Hydro–Mechanical Modeling of Hydro-Shearing Stimulation in an Enhanced Geothermal System in the Raft River Geothermal Field, USA

The Raft River Enhanced Geothermal System (EGS) demonstration project aims to improve the geothermal production by enhancing the reservoir permeability via shear stimulation in well RRG-9. In this paper, we performed a series of 3D thermo– hydro–mechanical (THM) simulations to investigate the influence of hydraulic and thermal effects on the development of this EGS. The model includes synthetic fracture populations based on borehole televiewer images and in-situ stress measurements from well RRG-9. Fracture permeability evolution is determined using an empirical permeability law developed from laboratory experiments. The model was calibrated by comparing the hydraulic response to field observations, including wellhead pressure, injection rate, and well injectivity. Particularly, we analyzed the enhancement of reservoir permeability and the spatial extent of the stimulation zone for the given injection schedule. Our results indicate that the permeability enhancement of fractured geothermal reservoir is caused by the combined effects of injection-induced cooling and fluid pressure increase. The decrease of temperature plays a dominant role in reactivation of natural fractures under the hydro-shearing mechanism, while the higher injection pressure promotes shear failure and enlarges the stimulation zone. Finally, for the specified extensional stress state, the model favors greatest permeability enhancement along the maximum horizontal principal stress, a moderate vertical enhancement, and a smaller gain along the minimum horizontal principal stress.

58 GEOSCIENCES↗
DOE OSTI2018

Methane Diffusion and Adsorption in Shale Rocks: A Numerical Study Using the Dusty Gas Model in TOUGH2/EOS7C-ECBM

Gas production from shale gas reservoirs plays a significant role in satisfying increasing energy demands. Compared with conventional sandstone and carbonate reservoirs, shale gas reservoirs are characterized by extremely low porosity, ultra-low permeability and high clay content. Slip flow, diffusion, adsorption and desorption are the primary gas transport processes in shale matrix, while Darcy flow is restricted to fractures. Understanding methane diffusion and adsorption, and gas flow and equilibrium in the low-permeability matrix of shale is crucial for shale formation evaluation and for predicting gas production. Modeling of diffusion in low-permeability shale rocks requires use of the Dusty gas model (DGM) rather than Fick’s law. The DGM is incorporated in the TOUGH2 module EOS7C-ECBM, a modified version of EOS7C that simulates multicomponent gas mixture transport in porous media. Also included in EOS7C-ECBM is the extended Langmuir model for adsorption and desorption of gases. In this study, a column shale model was constructed to simulate methane diffusion and adsorption through shale rocks. The process of binary CH 4 - N 2 diffusion and adsorption was analyzed. A sensitivity study was performed to investigate the effects of pressure, temperature and permeability on diffusion and adsorption in shale rocks. The results show that methane gas diffusion and adsorption in shale is a slow process of dynamic equilibrium, which can be illustrated by the slope of a curve in CH4mass variation. The amount of adsorption increases with the pressure increase at the low pressure, and the mass change by gas diffusion will decrease due to the decrease in the compressibility factor of the gas. With the elevated temperature, the gas molecules move faster and then the greater gas diffusion rates make the process duration shorter. The gas diffusion rate decreases with the permeability decrease, and there is a limit of gas diffusion if the permeability is less than 1.0×10 -15 m 2 . In conclusion, the results can provide insights for a better understanding of methane diffusion and adsorption in the shale rocks so as to optimize gas production performance of shale gas reservoirs.

04 OIL SHALES AND TAR SANDS↗
DOE OSTI2018

Transport and Fate of Natural Gas and Brine Escaping from a Hydrocarbon Reservoir Through a Failed Deepwater Well in the Oceanic Subsurface of the Gulf of Mexico

The possibility of broaching, or the release of fluids at the seafloor due to a damaged or faulty well, is a hazard that must be assessed in the well permitting process. Here, this paper describes a numerical simulation study of a real-life scenario where a complex, permeable sandy formation, connected to the seafloor via known chimneys/seeps, is intersected by a damaged production well that drains another deeper, gas-bearing formation. The objective of the study is to determine the transport and fate of hydrocarbon reservoir fluids (gas and brines) escaping into the sandy formation through the casing shoe of the failed well, and to determine the time it takes for these contaminants to reach the ocean floor. We conducted a detailed simulation study to represent the conditions, properties, and behavior of the system under such failure conditions, and we investigated the migration of gas and brine for a range of reservoir and chimney properties. A key conclusion is that, for such complex systems, modeling the three-dimensional geometry of the system in detail is the key to describing transport and assessing the time and magnitude of potential releases. For the system studied here, transport times range from under 2 years (highest permeabilities) to many decades, ensuring significant time to respond to potential broaching hazards. Lastly, under the conditions investigated in this study, we also determine that gas-dominated releases associated with low rates of water flow into the sandy formation are likely to cause hydrate formation that can reduce permeabilities in the colder, upper regions of the chimneys and possibly mitigate releases.

58 GEOSCIENCES↗
DOE OSTI2024

Computationally efficient and error aware surrogate construction for numerical solutions of subsurface flow through porous media

Limiting the injection rate to restrict the pressure below a threshold at a critical location can be an important goal of simulations that model the subsurface pressure between injection and extraction wells. The pressure is approximated by the solution of Darcy’s partial differential equation for a given permeability field. The subsurface permeability is modeled as a random field since it is known only up to statistical properties. This induces uncertainty in the computed pressure. Solving the partial differential equation for an ensemble of random permeability simulations enables estimating a probability distribution for the pressure at the critical location. These simulations are computationally expensive, and practitioners often need rapid online guidance for real-time pressure management. An ensemble of numerical partial differential equation solutions is used to construct a Gaussian process regression model that can quickly predict the pressure at the critical location as a function of the extraction rate and permeability realization. The Gaussian process surrogate analyzes the ensemble of numerical pressure solutions at the critical location as noisy observations of the true pressure solution, enabling robust inference using the conditional Gaussian process distribution. Our first novel contribution is to identify a sampling methodology for the random environment and matching kernel technology for which fitting the Gaussian process regression model scales as O ( n log n ) instead of the typical O ( n 3 ) rate in the number of samples n used to fit the surrogate. The surrogate model allows almost instantaneous predictions for the pressure at the critical location as a function of the extraction rate and permeability realization. Our second contribution is a novel algorithm to calibrate the uncertainty in the surrogate model to the discrepancy between the true pressure solution of Darcy’s equation and the numerical solution. Finally, although our method is derived for building a surrogate for the solution of Darcy’s equation with a random permeability field, the framework broadly applies to solutions of other partial differential equations with random coefficients.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Surface effects on deuterium permeation through vanadium membranes

Dense vanadium-based membranes offer high permeability and perfect selectivity to hydrogen isotopes, maintain favorable neutronic properties, and are compatible with liquid metals such as PbLi. These properties make vanadium membranes a promising fusion fuel cycle technology for processes such as tritium extraction from PbLi and exhaust processing. Surface contamination has a deleterious effect on the gas-phase hydrogen permeation through vanadium, and the reported permeabilities range from 10 -14 to 10 -7 mol m -1 s -1 Pa -0.5 . Thin dense films of palladium applied to clean vanadium surfaces enable a consistently high hydrogen permeability. In this study, uncoated vanadium resulted in deuterium permeabilities ranging from 2.8 × 10 -11 to 6.4 × 10 -9 mol m -1 s -1 Pa -0.5 at 300 °C–700 °C, respectively. Post-test analysis revealed a VO x surface layer and VC x subsurface layer formed on the feed side, while the as-received surface oxide dissolved leaving a submonolayer oxide on the permeate surface. Furthermore, the Pd-coated V resulted in a maximum deuterium permeability of 2.1 × 10 -7 m -1 s -1 Pa -0.5 at 375 °C upon activation of the Pd surface by oxidation and reduction. The deuterium permeation declined upon heating to 500 °C due to intermetallic diffusion between the Pd and V. The Mo 2 C-coated V resulted in deuterium permeabilities ranging from 2.7 × 10 -10 to 1.8 × 10-9 at 500 °C–700 °C, respectively, and a post-test analysis found the carbon in the Mo 2 C layer had dissolved into the V near the interface.

13 HYDRO ENERGY↗
DOE OSTI2021

Nanoscale Interfacial Smoothing and Dissolution during Unconventional Reservoir Stimulation Implications for Hydrocarbon Mobilization and Transport

Hydraulic fracturing of low-permeability rocks significantly enhances hydrocarbon production from unconventional reservoirs. However, fluid transport through low-permeability rocks, and the influence of geochemical transformations on pore networks, are poorly constrained. Mineral reactivity during interactions with injected water may alter the physical nature of the rock, which may affect hydrocarbon mobility. To assess alteration to the rock, we previously conducted a hydrothermal experiment that reacted cubed rock samples (1 cm3) with synthetic hydraulic fracturing fluid to simulate physicochemical reactivity during hydraulic fracturing. We analyzed unreacted and reacted rocks by small-angle neutron scattering and high-pressure mercury intrusion to determine how nanoscale (~1-1400 nm) pore networks of unconventional reservoir rocks are influenced by reaction with hydraulic fracturing injectates. We show that fluid-rock interactions have a two-fold influence on hydrocarbon recovery, promoting both hydrocarbon mobilization and transport. Pore-matrix interfaces smooth via removal of clay mineral surface asperities, reducing available surface area for hydrocarbon adsorption by ca. 12-75%. Additionally, hydraulic fracturing fluid-induced dissolution creates new pores with diameters ranging in size from 800-1400 nm, increasing the permeability of the rocks by a factor of 5-10. These two consequences of mineral dissolution act in concert to release hydrocarbons from the host rock and facilitate transport through the rock during unconventional reservoir production.

Herz-Thyhsen, Ryan↗
DOE OSTI2020

Two-Phase Fluid Flow Properties of Rough Fractures With Heterogeneous Wettability: Analysis With Lattice Boltzmann Simulations

Fractures are conduits for fluid flow in low-permeability geological formations. Multiphase flow properties of fractures are important in natural processes and in engineering applications such as the evaluation of the sealing capacity of caprocks and productivity of hydrocarbon-bearing tight rocks. Investigations of flow and transport through fractures typically focus on the effects of fracture geometric and mechanical factors such as aperture, roughness, and compressibility. The wettability of the fracture surfaces and its influence on microscale interfacial phenomena and macroscale effective transport properties are seldom studied. In this study, we investigated the effect of heterogeneous wetting properties on the displacement of water by supercritical CO2 through a series of lattice Boltzmann method simulations. The results show the evolution of the CO2 plume within a fracture is controlled by both the roughness of the aperture field and the wetting distribution. We combined these factors into a capillary pressure map that can be related to the macroscopic flow behavior of the fracture. We observed that heterogeneous wetting distributions promote the residual trapping of water where lower capillary pressures allowed for isolated water pockets in higher capillary pressure zones. Analysis of fracture unsteady relative permeability shows the effect of wetting on permeability evolution and provides support for the viscous-coupling relative permeability model. Finally, analysis of the steady-state relative permeability and saturation demonstrates a strong correlation between permeability and the standard deviation of the capillary pressure field. Thus, characterizing the distribution of wetting properties of fractures is crucial to understanding multiphase fracture flow and transport properties.

58 GEOSCIENCES↗
DOE OSTI2014

Tunable water desalination across Graphene Oxide Framework membranes

The performance of graphene oxide framework (GOF) membranes for water desalination is assessed using classical molecular dynamics (MD) simulations. The coupling between water permeability and salt rejection GOF membranes is studied as a function of linker concentration n, thickness h and applied pressure DP. The simulations reveal that water permeability in GOF-(n,h) membranes can be tuned from 5 (n = 32 and h = 6.5 nm) to 400 L/cm2/day/MPa (n = 64 and h = 2.5 nm) and follows the law Cnh an . For a given pore size (n = 16 or 32), water permeability of GOF membranes increases when the pore spacing decreases, whereas for a given pore spacing (n = 32 or 64), water permeability increases by up to two orders of magnitude when the pore size increases. Furthermore, for linker concentrations n 32, the high water permeability corresponds to a 100% salt rejection, elevating this type of GOF membrane as an ideal candidate for water desalination. Compared to experimental performance of reverse osmosis membranes, our calculations suggest that under the same conditions of applied pressure and characteristics of membranes (DP 10 MPa and h 100 nm), one can expect a perfect salt rejection coupled to a water permeability two orders of magnitude higher than existing technologies, i.e., from a few cL/cm2/day/MPa to a few L/cm2/day/MPa.

Nicolai, Adrien↗
DOE OSTI2016

Hydrologic Landscape Characterization for the Pacific Northwest, USA

Abstract We update the Wigington et al . (2013) hydrologic landscape ( HL ) approach to make it more broadly applicable and apply the revised approach to the Pacific Northwest ( PNW ; i.e., Oregon, Washington, and Idaho). Specific changes incorporated are the use of assessment units based on National Hydrography Dataset Plus V2 catchments, a modified snowmelt model validated over a broader area, an aquifer permeability index that does not require preexisting aquifer permeability maps, and aquifer and soil permeability classes based on uniform criteria. Comparison of Oregon results for the revised and original approaches found fewer and larger assessment units, loss of summer seasonality, and changes in rankings and proportions of aquifer and soil permeability classes. Differences could be explained by three factors: an increased assessment unit size, a reduced number of permeability classes, and use of smaller cutoff values for the permeability classes. The distributions of the revised HL s in five groups of Oregon rivers were similar to the original HL s but less variable. The improvements reported here should allow the revised HL approach to be applied more often in situations requiring hydrologic classification and allow greater confidence in results. We also apply the map results to the development of hydrologic landscape regions.

Leibowitz, Scott G.↗
DOE OSTI2020

Fast and Accurate Core Analysis by the Full-Immersion Pressure-Pulse Decay: Part 1—Theory

Summary Core-scale measurements are considered the ground truth that oil and gas or electric utility companies use to predict the migration of fluids such as oil, natural gas, carbon dioxide, or brine deep underground during their extraction or injection operations. To provide a greater understanding of petrophysical properties of low-permeability geologic formations such as shales and tight gas sandstones, this study introduces a novel core-analysis procedure. The technique follows conventional pressure-pulse-decay permeametry, where the pressure in an inlet chamber adjacent to a cylindrical core plug undergoes a rapid pressurization, the system is shut in, and the pressure reaches a new equilibrium. However, unlike a standard unidirectional pressure-pulse decay, the full-immersion pressure-pulse decay (Hannon 2019) applies a pressure disturbance to the entire outer surface area of the sample. This article covers the numerical simulator designed to model flow through an anisotropic porous sample in this scenario. The model assumes distinct but uniform permeabilities along the radial and axial directions of the cylindrical plug sample. When extracting a plug vertically (or perpendicular to bedding), the permeability along the radial direction associates with the horizontal permeability (i.e., parallel to bedding), whereas in the axial direction, flow occurs perpendicular to bedding (a vertical permeability). Investigations of these model outputs demonstrate an approximately 20-fold decrease in time to complete a full-immersion experiment compared with conventional pressure-pulse decay. Furthermore, the pressure-decay curves resulting from the full-immersion method have slightly different shapes than those resulting from other unidimensional transient methods. These differences begin to demonstrate that, under achievable experimental conditions, the analysis of pressure data from one full-immersion test could enable the simultaneous estimation of the apparent permeabilities parallel and perpendicular to bedding of a cylindrical sample in addition to its porosity. A follow-up article finalizes the proof of this capability with a parameter-estimation procedure and presents experimental verification through a proof-of-concept study. Described in greater detail in that article, the parameter estimator requires multiple forward simulations to analyze the data, which behooves minimizing the compute time for each simulation. By using an alternating direction implicit time-marching scheme and a structured but variably spaced grid, the numerical simulator built for this purpose provides a forward model output with suitable accuracy in approximately 0.5 seconds.

Energy & Fuels↗
DOE OSTI2014

Maximization of permanent trapping of CO{sub 2} and co-contaminants in the highest-porosity formations of the Rock Springs Uplift (Southwest Wyoming): experimentation and multi-scale modeling

Under this project, a multidisciplinary team of researchers at the University of Wyoming combined state-of-the-art experimental studies, numerical pore- and reservoir-scale modeling, and high performance computing to investigate trapping mechanisms relevant to geologic storage of mixed scCO{sub 2} in deep saline aquifers. The research included investigations in three fundamental areas: (i) the experimental determination of two-phase flow relative permeability functions, relative permeability hysteresis, and residual trapping under reservoir conditions for mixed scCO{sub 2}-­brine systems; (ii) improved understanding of permanent trapping mechanisms; (iii) scientifically correct, fine grid numerical simulations of CO{sub 2} storage in deep saline aquifers taking into account the underlying rock heterogeneity. The specific activities included: (1) Measurement of reservoir-­conditions drainage and imbibition relative permeabilities, irreducible brine and residual mixed scCO{sub 2} saturations, and relative permeability scanning curves (hysteresis) in rock samples from RSU; (2) Characterization of wettability through measurements of contact angles and interfacial tensions under reservoir conditions; (3) Development of physically-­based dynamic core-­scale pore network model; (4) Development of new, improved high-­performance modules for the UW-­team simulator to provide new capabilities to the existing model to include hysteresis in the relative permeability functions, geomechanical deformation and an equilibrium calculation (Both pore-­ and core-­scale models were rigorously validated against well-­characterized core-­ flooding experiments); and (5) An analysis of long term permanent trapping of mixed scCO{sub 2} through high-­resolution numerical experiments and analytical solutions. The analysis takes into account formation heterogeneity, capillary trapping, and relative permeability hysteresis.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Measurements of pore-scale flow through apertures

Pore-scale aperture effects on flow in pore networks was studied in the laboratory to provide a parameterization for use in transport models. Four cases were considered: regular and irregular pillar/pore alignment with and without an aperture. The velocity field of each case was measured and simulated, providing quantitatively comparable results. Two aperture effect parameterizations were considered: permeability and transmission. Permeability values varied by an order of magnitude between the cases with and without apertures. However, transmission did not correlate with permeability. Despite having much greater permeability the regular aperture case permitted less transmission than the regular case. Moreover, both irregular cases had greater transmission than the regular cases, a difference not supported by the permeabilities. Overall, these findings suggest that pore-scale aperture effects on flow though a pore-network may not be adequately captured by properties such as permeability for applications that are interested in determining particle transport volume and timing.

58 GEOSCIENCES↗