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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.

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At least 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

WHONDRS 48 Hour Diel Cycling Study at the Jordan River, Israel

This dataset is from a sampling campaign completed over the course of 48 hours to investigate the effects of groundwater pumping induced water level variation on aqueous chemistry, dissolved organic matter chemistry, and metabolic potential of microbial communities at the Jordan River, Israel. Filtered surface water (SW) and pore water (PP) samples were collected every three hours in August 2018. This dataset is one of seven companion datasets that were part of the WHONDRS 48 Hour Diel Cycling Study of freshwater rivers. All seven datasets are available on ESS-DIVE; they can be found by searching for WHONDRS 48 Hour.This package contains a variety of chemical and hydrologic variables. All data types are provided in a standard format. Basic geochemistry analyses (e.g., non-purgeable organic carbon concentration, cations, anions, SpC, pH) were conducted, standardized photos were taken, surface water hydrographs were collated from existing instrumentation, and extensive metadata were captured. Aqueous chemistry variables include USGS codes in the first portion of the variable name (e.g., 00940_Cl_mg_per_L). These codes allow for interoperability with USGS water quality data. In addition, samples were delivered to the Environmental Molecular Sciences Laboratory (EMSL; https://www.pnnl.gov/environmental-molecular-sciences-laboratory) for high resolution characterization of dissolved organic matter via 12 Tesla Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS). The data package contains instructions to process the FTICR data based on the user’s specific needs, and sample-level summary indices derived from the FTICR data will be added to the data package. Beyond the data in this data package, metagenomic data are being generated on associated microbial communities. When these data are available, the data package will be updated with information on accessing them. Please contact WHONDRS@pnnl.gov for more information. Please use the data package’s DOI to cite the data package. We ask that you email us at WHONDRS@pnnl.gov to let us know that you're using the data and acknowledge WHONDRS and the U.S. Department of Energy's Subsurface Biogeochemical Research program—which generously provides funding to WHONDRS—in your publications, proposals, presentations, etc. All data are free to be used for any purpose, such as for manuscripts, presentations, and grant proposals. There is no obligation to include WHONDRS members as co-authors.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

WHONDRS 48 Hour Diel Cycling Study at the East Fork Poplar Creek in Tennessee, USA

This dataset is from a sampling campaign completed over the course of 48 hours to investigate the effects of wastewater treatment plant effluent induced water level variation on aqueous chemistry, dissolved organic matter chemistry, and metabolic potential of microbial communities at the East Fork Poplar Creek, TN, USA. Filtered surface water (SW) and pore water (PP) samples were collected every three hours in August 2018. This dataset is one of seven companion datasets that were part of the WHONDRS 48 Hour Diel Cycling Study of freshwater rivers. All seven datasets are available on ESS-DIVE; they can be found by searching for WHONDRS 48 Hour.This package contains a variety of chemical and hydrologic variables. All data types are provided in a standard format. Basic geochemistry analyses (e.g., non-purgeable organic carbon concentration, cations, anions, SpC, pH) were conducted, standardized photos were taken, surface water hydrographs were collated from existing instrumentation, and extensive metadata were captured. Aqueous chemistry variables include USGS codes in the first portion of the variable name (e.g., 00940_Cl_mg_per_L). These codes allow for interoperability with USGS water quality data. In addition, samples were delivered to the Environmental Molecular Sciences Laboratory (EMSL; https://www.pnnl.gov/environmental-molecular-sciences-laboratory) for high resolution characterization of dissolved organic matter via 12 Tesla Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS). The data package contains instructions to process the FTICR data based on the user’s specific needs, and sample-level summary indices derived from the FTICR data will be added to the data package. Beyond the data in this data package, metagenomic data are being generated on associated microbial communities. When these data are available, the data package will be updated with information on accessing them. Please contact WHONDRS@pnnl.gov for more information. Please use the data package’s DOI to cite the data package. We ask that you email us at WHONDRS@pnnl.gov to let us know that you're using the data and acknowledge WHONDRS and the U.S. Department of Energy's Subsurface Biogeochemical Research program—which generously provides funding to WHONDRS—in your publications, proposals, presentations, etc. All data are free to be used for any purpose, such as for manuscripts, presentations, and grant proposals. Note that the included hydrograph has a separate DOI that should also be cited. There is no obligation to include WHONDRS members as co-authors.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Sample Identifiers and Metadata Reporting Format for Environmental Systems Science

The ESS-DIVE sample identifiers and metadata reporting format primarily follows the System for Earth Sample Registration (SESAR) Global Sample Number (IGSN) guide and template, with modifications to address Environmental Systems Science (ESS) sample needs and practicalities (IGSN-ESS). IGSNs are associated with standardized metadata to characterize a variety of different sample types (e.g. object type, material) and describe sample collection details (e.g. latitude, longitude, environmental context, date, collection method). Globally unique sample identifiers, particularly IGSNs, facilitate sample discovery, tracking, and reuse; they are especially useful when sample data is shared with collaborators, sent to different laboratories or user facilities for analyses, or distributed in different data files, datasets, and/or publications. To develop recommendations for multidisciplinary ecosystem and environmental sciences, we first conducted research on related sample standards and templates. We provide a comparison of existing sample reporting conventions, which includes mapping metadata elements across existing standards and Environment Ontology (ENVO) terms for sample object types and environmental materials. We worked with eight U.S. Department of Energy (DOE) funded projects, including those from Terrestrial Ecosystem Science and Subsurface Biogeochemical Research Scientific Focus Areas. Project scientists tested the process of registering samples for IGSNs and associated metadata in workflows for multidisciplinary ecosystem sciences. We provide modified IGSN metadata guidelines to account for needs of a variety of related biological and environmental samples. While generally following the IGSN core descriptive metadata schema, we provide recommendations for extending sample type terms, and connecting to related templates geared towards biodiversity (Darwin Core) and genomic (Minimum Information about any Sequence, MIxS) samples and specimens. ESS-DIVE recommends registering samples for IGSNs through SESAR, and we include instructions for registration using the IGSN-ESS guidelines. Our resulting sample reporting guidelines, template (IGSN-ESS), and identifier approach can be used by any researcher with sample data for ecosystem sciences.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2013

Analysis of Microbial Activity Under a Supercritical CO 2 Atmosphere

Because the extent and impact of microbial activity in deep saline aquifers during geologic sequestration is unknown, the objectives of this proposal were to: (1) characterize the growth requirements and optima of a biofilm-producing supercritical CO 2 -tolerant microbial consortium (labeled MIT0212) isolated from hydrocarbons recovered from the Frio Ridge, TX carbon sequestration site; (2) evaluate the ability of this consortium to grow under simulated reservoir conditions associated with supercritical CO 2 injection; (3) isolate and characterize individual microbial strains from this consortium; and (4) investigate the mechanisms of supercritical CO 2 tolerance in isolated strains and the consortium through genome-enabled studies. Molecular analysis of genetic diversity in the consortium MIT0212 revealed a predominance of sequences closely related to species of the spore-forming genus Bacillus. Strain MIT0214 was isolated from this consortium and characterized by physiological profiling and genomic analysis. We have shown that the strain MIT0214 is an aerobic spore-former and capable of facultative anaerobic growth under both reducing N 2 and CO 2 atmospheres by fermentation and possibly anaerobic respiration. Strain MIT0214 is best adapted to anaerobic growth at pressures of 1 atm but is able to growth at elevated pressures After 1 week growth was observed at pressures as high as 27 atm (N 2 ) or 9 atm (CO 2 ) and after 26-30 days growth can be observed under supercritical CO 2 . In addition, we have determined that spores of strain B. cereus MIT0214 are tolerant of both direct and indirect exposure to supercritical CO 2 . Additional physiological characterization under aerobic conditions have revealed MIT0214 is able to grow from temperature of 21 to 45 °C and salinities 0.01 to 40 g/L NaCl with optimal growth occurring at 30°C and from 1 - 5 g NaCl/L. The genome sequence of B. cereus MIT0214 shared 89 to 91% of genes with other genome-sequenced strains with 93.3 to 97.8% nucleotide identity among shared genes. Comparison of the sequence of MIT0214 or a B. cereus strain isolated from an oil well in China to B. cereus isolates from surface environments revealed a higher proportion of genes involved in Cell wall and capsule biosynthesis and metabolism, metabolism of aromatic compounds, and stress response. Since Bacillus species, including B. cereus strains, have commonly been recovered from other “extreme” environments including the deep subsurface – the scCO 2 tolerance of spores and growth under high pCO 2 conditions is consistent with persistence in a subsurface environment after CO 2 injection.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Evaluation of Energy Storage Potential of Unconventional Shale Reservoirs Using Numerical Simulation of Cyclic Gas Injection

Compressed air energy storage (CAES) stores energy as compressed air in underground formations, typically salt dome caverns. When electricity demand grows, the compressed air is released through a turbine to produce electricity. CAES in the US is limited to one plant built in 1991, due in part to the inherent risk and uncertainty of developing subsurface storage reservoirs. As an alternative to CAES, we propose using some of the hundreds of thousands of hydraulically fractured horizontal wells to store energy as compressed natural gas in unconventional shale reservoirs. To store energy, produced or “sales” natural gas is injected back into the formation using excess electricity and is later produced through an expander to generate electricity. To evaluate this concept, we performed numerical simulations of cyclic natural gas injection into unconventional shale reservoirs using cmg-gem commercial reservoir modeling software. We tested short-term (diurnal) and long-term (seasonal) energy storage potential by modeling well injection and production gas flowrates as a function of bottom-hole pressure. First, we developed a conceptual model of a single fracture stage in an unconventional shale reservoir to characterize reservoir behavior during cyclic injection and production. Next, we modeled cyclic injection in the Marcellus shale gas play using published data. Results indicate that Marcellus unconventional shale reservoirs could support both short- and long-term energy storage at capacities of 100–1000 kWe per well. The results indicate that energy storage in unconventional shale gas wells may be feasible and warrants further investigation.

25 ENERGY STORAGE↗
DOE OSTI2011

Surface Geophysical Exploration – Compendium Document

This report documents the evolution of the surface geophysical exploration (SGE) program and highlights some of the most recent successes in imaging conductive targets related to past leaks within and around Hanford's tank farms. While it is noted that the SGE program consists of multiple geophysical techniques designed to (1) locate near surface infrastructure that may interfere with (2) subsurface plume mapping, the report will focus primarily on electrical resistivity acquisition and processing for plume mapping. Due to the interferences from the near surface piping network, tanks, fences, wells, etc., the results of the three-dimensional (3D) reconstruction of electrical resistivity was more representative of metal than the high ionic strength plumes. Since the first deployment, the focus of the SGE program has been to acquire and model the best electrical resistivity data that minimizes the influence of buried metal objects. Toward that goal, two significant advances have occurred: (1) using the infrastructure directly in the acquisition campaign and (2) placement of electrodes beneath the infrastructure. The direct use of infrastructure was successfully demonstrated at T farm by using wells as long electrodes (Rucker et al., 2010, 'Electrical-Resistivity Characterization of an Industrial Site Using Long Electrodes'). While the method was capable of finding targets related to past releases, a loss of vertical resolution was the trade-off. The burying of electrodes below the infrastructure helped to increase the vertical resolution, as long as a sufficient number of electrodes are available for the acquisition campaign.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Core Characterization of Bakken Shale from the Bedwell 33-52-1-1H Well, Sheridan County, Montana

The computed tomography (CT) facilities and the Multi-Sensor Core Logger (MSCL) at the National Energy Technology Laboratory (NETL) in Morgantown, West Virginia were used to characterize core of the Bedwell 33-52-1-1H well (API 25-091-21920), a wildcat field in Sheridan County, Montana. The primary impetus of this work is to provide a unique dataset to researchers at universities, national laboratories, geological surveys, and other locations for additional analyses. The resultant datasets are presented in this report and can be accessed from NETL's Energy Data eXchange (EDX) online system using the following link: https://edx.netl.doe.gov/dataset/bedwell-33-52-1-1h-well. The equipment and techniques used to characterize the full core were non-destructive, enabling future examinations and analyses to be performed on these cores. However, none of the equipment used was suitable for direct visualization of the pore space in fine-grained structures such as those found in shales; fractures, discontinuities, and millimeter scale features were readily detectable with the methods tested. Imaging with the NETL medical CT scanner was performed on the entire core. Qualitative analysis of the medical CT images, coupled with X-ray fluorescence (XRF), P-wave, and magnetic susceptibility measurements from the MSCL were useful in identifying zones of interest for more detailed analysis. A selection of samples (Table 1) were cored, sliced, and powdered for additional characterization analyses. These analyses did involve destructive subsampling of the full core at discrete sections, and the results are presented here in the context of the larger core description. Selected sections of the core were removed from the full core for detailed analyses using the following destructive techniques: bulk inductively coupled plasma-optical emission spectroscopy (ICP-OES), isolation of carbon and sulfur, Fourier transform infrared (FTIR) spectroscopy, scanning electron microscopy (SEM), and higher resolution CT scan with NETL’s micro-CT scanning systems. The ability to quickly identify key areas for more detailed study with higher resolution will save time and resources in future studies. The combination of methods used provides a multi-scale analysis of the core; the resulting macro and micro descriptions are relevant to many subsurface energy related examinations traditionally performed at NETL.

04 OIL SHALES AND TAR SANDS↗
DOE OSTI2015

A Hybrid Multiscale Framework for Subsurface Flow and Transport Simulations

Extensive research efforts have been invested in reducing model errors to improve the predictive ability of biogeochemical earth and environmental system simulators, with applications ranging from contaminant transport and remediation to impacts of biogeochemical elemental cycling (e.g., carbon and nitrogen) on local ecosystems and regional to global climate. While the bulk of this research has focused on improving model parameterizations in the face of observational limitations, the more challenging type of model error/uncertainty to identify and quantify is model structural error which arises from incorrect mathematical representations of (or failure to consider) important physical, chemical, or biological processes, properties, or system states in model formulations. While improved process understanding can be achieved through scientific study, such understanding is usually developed at small scales. Process-based numerical models are typically designed for a particular characteristic length and time scale. For application-relevant scales, it is generally necessary to introduce approximations and empirical parameterizations to describe complex systems or processes. This single-scale approach has been the best available to date because of limited understanding of process coupling combined with practical limitations on system characterization and computation. While computational power is increasing significantly and our understanding of biological and environmental processes at fundamental scales is accelerating, using this information to advance our knowledge of the larger system behavior requires the development of multiscale simulators. Accordingly there has been much recent interest in novel multiscale methods in which microscale and macroscale models are explicitly coupled in a single hybrid multiscale simulation. A limited number of hybrid multiscale simulations have been developed for biogeochemical earth systems, but they mostly utilize application-specific and sometimes ad-hoc approaches for model coupling. We are developing a generalized approach to hierarchical model coupling designed for high-performance computational systems, based on the Swift computing workflow framework. In this presentation we will describe the generalized approach and provide two use cases: 1) simulation of a mixing-controlled biogeochemical reaction coupling pore- and continuum-scale models, and 2) simulation of biogeochemical impacts of groundwater – river water interactions coupling fine- and coarse-grid model representations. This generalized framework can be customized for use with any pair of linked models (microscale and macroscale) with minimal intrusiveness to the at-scale simulators. It combines a set of python scripts with the Swift workflow environment to execute a complex multiscale simulation utilizing an approach similar to the well-known Heterogeneous Multiscale Method. User customization is facilitated through user-provided input and output file templates and processing function scripts, and execution within a high-performance computing environment is handled by Swift, such that minimal to no user modification of at-scale codes is required.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Thermodynamic Stability of Molybdenum Oxycarbides Formed from Orthorhombic Mo 2 C in Oxygen-Rich Environments

Molybdenum carbide (Mo 2 C) nanoparticles and thin films are particularly suitable catalysts for catalytic fast pyrolysis (CFP) as they are effective for deoxygenation and can catalyze certain reactions that typically occur on noble metals. Oxygen deposited during deoxygenation reactions may alter the carbide structure, leading to the formation of oxycarbides, which can determine changes in catalytic activity or selectivity. Despite emerging spectroscopic evidence of bulk oxycarbides, so far there have been no reports of their precise atomic structure or their relative stability with respect to orthorhombic Mo 2 C. This knowledge is essential for assessing the catalytic properties of molybdenum (oxy)carbides for CFP. In this article, we use density functional theory (DFT) calculations to (a) describe the thermodynamic stability of surface and subsurface configurations of oxygen and carbon atoms for a commonly studied Mo-terminated surface of orthorhombic Mo 2 C and (b) determine atomic structures for oxycarbides with a Mo:C ratio of 2:1. The surface calculations suggest that oxygen atoms are not stable under the top Mo layer of the Mo 2 C(100) surface. Coupling DFT calculations with a polymorph sampling method, we determine (Mo 2 C) x O y oxycarbide structures for a wide range of oxygen compositions. Oxycarbides with lower oxygen content (y/x = 2) adopt layered structures reminiscent of the parent carbide phase, with flat Mo layers separated by layers of oxygen and carbon; for higher oxygen content, our results suggest the formation of amorphous phases, as the atomic layers lose their planarity with increasing oxygen content. We characterize the oxidation states of Mo in the oxycarbide structures determined computationally, and simulate their X-ray diffraction (XRD) patterns in order to facilitate comparisons with experiments. Our study may provide a platform for large-scale investigations of the catalytic properties of oxycarbides and their surfaces and for tailoring the catalytic properties for different desired reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Aligned FTICR-MS, Respiration, and Biochemical Transformation Data from Columbia River Sediment Incubations Associated with: “Carbon Limitation Leads to Thermodynamic Regulation of Aerobic Metabolism”

Columbia River hyporheic zone sediments from the Hanford Site 300 Area in eastern Washington were incubated in a full factorial design with different organic matter (OM) amendments. The aim of the experiment was to test the influence of OM thermodynamics on aerobic respiration across different organic carbon pools and concentrations. This dataset is comprised of (1) a csv with high resolution characterization of dissolved organic matter via 12 Tesla Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) analyzed through the Environmental Molecular Sciences Laboratory (EMSL; https://www.pnnl.gov/environmental-molecular-sciences-laboratory), (2) a csv with sample IDs, replicates, amendments, dissolved oxygen (DO) measurements, and sampling time points, (3) a csv with sample IDs, replicates, respiration rates, FTICR summary metrics, and relative abundance of chemical classes; and (4) a csv with the number of chemical transformations in each sample replicate (microcosm). The data are associated with the publication “Carbon Limitation Leads to Thermodynamic Regulation of Aerobic Metabolism” published in ES&T Letters (Garayburu-Caruso et al., 2020). Please use the data package’s DOI to cite the data package. We ask that you acknowledge the U.S. Department of Energy (DOE) Biological and Environmental Research (BER) Subsurface Biogeochemical Research (SBR) program when using the data. All data are free to be used for any purpose, such as for manuscripts, presentations, and grant proposals. There is no obligation to include data package authors as co-authors.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Calibration and Uncertainty Estimation Using the Ensemble Kalman Filter with a Large Subsurface Flow and Transport Model - 20321

At routinely monitored groundwater contamination sites, periodically measured environmental conditions such as groundwater levels and contaminant concentrations are used to inform and confirm a conceptual site model (CSM) and guide the development and calibration of a numerical groundwater flow and transport model. The calibration of groundwater flow and transport models after each measurement (sampling) event can illuminate deficiencies in a CSM, identify areas where additional monitoring is warranted, and predict the behavior of the system to guide decision making. However, manual and automated (e.g. PEST) model calibration tools can be time-consuming and computationally expensive to implement after each sampling event. Perhaps as a result, such calibration tools generally utilize all available monitoring data simultaneously rather than sequentially assimilating monitoring data one sampling event at a time as the results from sampling become available. A more real-time data assimilation approach may reduce parameter uncertainty, quantify the value of additional monitoring data, and produce a usable model more quickly and with less effort. To mitigate the potential time-consuming aspects of manual and widely applied automated calibration techniques, a data assimilation algorithm called the ensemble Kalman filter (EnKF) was evaluated as a relatively efficient method of model calibration and uncertainty assessment via the sequential integration of monitoring data into a model. The EnKF was able to successfully and efficiently assimilate monitoring and modeling data to calibrate a complex flow and transport model at a real-world site with significant subsurface heterogeneity, uncertainty, and 12 years of monitoring data (over 4,000 individual measurements of groundwater levels and over 2,500 measurements of contaminant concentrations). Starting with an uncalibrated model data from annual sampling events were sequentially assimilated, and the resultant predication errors and estimated parameter uncertainties were tracked. After all monitoring data were assimilated, both flow and transport residuals at the end of the EnKF process were comparable to those produced via a concurrent PEST calibration effort but required fewer model simulations. Both uncertainty and prediction errors decreased over time. In a real-time application, the adequacy of the model could be assessed after each sampling event. The benefits of such a real-time approach to utilizing monitoring data include reduced costs (in the form of model updates or site characterization efforts), early flagging of possible errors in the CSM, and a reduced risk of overfitting and corresponding increased confidence in model predictions. This tool may be particularly useful compared to other calibration techniques (e.g. manual, PEST) when model runtimes are long, calibration parameters are many, or parameter uncertainty is large. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2013

Comparison of Statistically Modeled Contaminated Soil Volume Estimates and Actual Excavation Volumes at the Maywood FUSRAP Site - 13555

As part of the ongoing remediation process at the Maywood Formerly Utilized Sites Remedial Action Program (FUSRAP) properties, Argonne National Laboratory (Argonne) assisted the U.S. Army Corps of Engineers (USACE) New York District by providing contaminated soil volume estimates for the main site area, much of which is fully or partially remediated. As part of the volume estimation process, an initial conceptual site model (ICSM) was prepared for the entire site that captured existing information (with the exception of soil sampling results) pertinent to the possible location of surface and subsurface contamination above cleanup requirements. This ICSM was based on historical anecdotal information, aerial photographs, and the logs from several hundred soil cores that identified the depth of fill material and the depth to bedrock under the site. Specialized geostatistical software developed by Argonne was used to update the ICSM with historical sampling results and down-hole gamma survey information for hundreds of soil core locations. The updating process yielded both a best guess estimate of contamination volumes and a conservative upper bound on the volume estimate that reflected the estimate's uncertainty. Comparison of model results to actual removed soil volumes was conducted on a parcel-by-parcel basis. Where sampling data density was adequate, the actual volume matched the model's average or best guess results. Where contamination was un-characterized and unknown to the model, the actual volume exceeded the model's conservative estimate. Factors affecting volume estimation were identified to assist in planning further excavations. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Stepwise Dynamic Calibration of a Hydromechanical Simulation Using Time-Lapse Vertical Seismic Profile

This study aims to develop a methodology for calibrating subsurface stress changes through time-lapse Vertical Seismic Profiling (VSP) integration. The selected study site is the 13-10A injector well within the ongoing CO2-EOR operation of the Farnsworth Field Unit. The Time-lapse VSP dataset carries the combined effects of fluid substitution and mean effective stress changes, thereby providing a dataset amenable for the calibration of production and injection-induced stress changes. The concept is similar to calibrating a reservoir simulation model in that the process honor real field data to set up an inverse problem. The solution optimizes the independent and impactful geomechanical parameters that replicate the observed time-lapse seismic velocity changes. This stress calibration is enabled by 4D geomechanical modeling and the VSP Integration workflow. This calibration benefits from extensive geological, geophysical and geomechanical characterization through 3D seismic data, geophysical well logs, and core assessed as part of the 1D MEM conducted on the 13-10A subject well. These data are used to develop a site-specific rock physics model. The Biot Gassmann workflow combines rock physics and reservoir simulation outputs to determine the fluid substitution contribution to seismic velocity change. Additionally, modeled seismic velocity attributed to mean effective stress are determined from the geomechanical simulation outputs, and the stress-velocity relationship developed from the ultrasonic seismic velocity measurements on the extracted Morrow B core. A penalty function is then formed between the modeled seismic velocities and the observed time-lapse VSP dataset. Four independent and impactful geomechanical parameters have been determined. These are the bulk modulus and shear modulus for zero porosity and the shear and compressional seismic velocity to mean effective stress derivatives. The dataset of numerous coupled hydromechanical- geomechanical simulation realizations is built by combining variations of the four stated geomechanical parameters. A machine learning-assisted workflow comprised of an artificial neural network and a particle swarm optimizer are used to converge on the optimal geomechanical parameters. The successful execution of this workflow has affirmed the suitability of acoustic time-lapse measurements for 4D-VSP geomechanical stress calibration pending measurable stress sensitivities within the anticipated effective stress changes and the availability of suitable and reliable datasets for petroelastic modeling.

02 PETROLEUM↗
DOE OSTI2024

Enhanced Attenuation of Uranium in the Subsurface

Over time, the focus for the Hanford Site has moved from production to decommissioning and site remediation. Several hundred metric tons of near-surface vadose zone sediment have been excavated from the 300 Area in an effort to remove the source of the uranium contamination (DOE/RL, 2011). Despite remediation efforts, uranium continues to be problematic with concentrations greater than the maximum contaminant level (MCL, which is 30 µg/L) for drinking water. Due to the close proximity of the Columbia River, the uranium continues to be a focus of investigation and remediation. After finding that the uranium concentrations were not decreasing as quickly as expected (based on the 1996 ROD) the Tri-Parties set new milestones, including an update of the conceptual model for the 300 Area uranium plume (Williams et al., 2007). In order to more accurately complete a feasibility study and identify how to remediate the uranium in the groundwater, the DOE authorized a remedial investigation/feasibility study (RI/FS). RI/FSs are designed to screen technologies to determine effectiveness, implementability, and cost (see Chapter 2b). These studies are designed to be conducted concurrently as part of the CERCLA process, so the data collected during site characterization (part of the RI) can inform the treatability studies and field tests conducted under the FS (EPA 1988). For the 300 Area, this study included laboratory, field, and modeling components as well as additional sediment and groundwater characterization to determine a suitable remediation strategy to reduce the uranium concentration in the groundwater plume within the expected time frame and cost.

300 area, uranium, polyphosphate, Hanford book pro↗
DOE OSTI2013

Pore-scale simulation of microbial growth using a genome-scale metabolic model: Implications for Darcy-scale reactive transport

Recent advances in microbiology have enabled the quantitative simulation of microbial metabolism and growth based on genome-scale characterization of metabolic pathways and fluxes. We have incorporated a genome-scale metabolic model of the iron-reducing bacteria Geobacter sulfurreducens into a pore-scale simulation of microbial growth based on coupling of iron reduction to oxidation of a soluble electron donor (acetate). In our model, fluid flow and solute transport is governed by a combination of the Navier-Stokes and advection-diffusion-reaction equations. Microbial growth occurs only on the surface of soil grains where solid-phase mineral iron oxides are available. Mass fluxes of chemical species associated with microbial growth are described by the genome-scale microbial model, implemented using a constraint-based metabolic model, and provide the Robin-type boundary condition for the advection-diffusion equation at soil grain surfaces. Conventional models of microbially-mediated subsurface reactions use a lumped reaction model that does not consider individual microbial reaction pathways, and describe reactions rates using empirically-derived rate formulations such as the Monod-type kinetics. We have used our pore-scale model to explore the relationship between genome-scale metabolic models and Monod-type formulations, and to assess the manifestation of pore-scale variability (microenvironments) in terms of apparent Darcy-scale microbial reaction rates. The genome-scale model predicted lower biomass yield, and different stoichiometry for iron consumption, in comparisonto prior Monod formulations based on energetics considerations. We were able to fit an equivalent Monod model, by modifying the reaction stoichiometry and biomass yield coefficient, that could effectively match results of the genome-scale simulation of microbial behaviors under excess nutrient conditions, but predictions of the fitted Monod model deviated from those of the genome-scale model under conditions in which one or more nutrients were limiting. The fitted Monod kinetic model was also applied at the Darcy scale; that is, to simulate average reaction processes at the scale of the entire pore-scale model domain. As we expected, even under excess nutrient conditions for which the Monod and genome-scale models predicted equal reaction rates at the pore scale, the Monod model over-predicted the rates of biomass growth and iron and acetate utilization when applied at the Darcy scale. This discrepancy is caused by an inherent assumption of perfect mixing over the Darcy-scale domain, which is clearly violated in the pore-scale models. These results help to explain the need to modify the flux constraint parameters in order to match observations in previous applications of the genome-scale model at larger scales. These results also motivate further investigation of quantitative multi-scale relationships between fundamental behavior at the pore scale (where genome-scale models are appropriately applied) and observed behavior at larger scales (where predictions of reactive transport phenomena are needed).

bioremediation↗
DOE OSTI2016

Quantifying groundwater travel time near managed recharge operations using 35S as an intrinsic tracer

By identifying groundwater retention times near managed aquifer recharge (MAR) facilities is a high priority for managing water quality, especially for operations that incorporate recycled wastewater. In order to protect public health, California guidelines for Groundwater Replenishment Reuse Projects require a minimum 2–6 month subsurface retention time for recycled water depending on the level of disinfection, which highlights the importance of quantifying groundwater travel times on short time scales. This study developed and evaluated a new intrinsic tracer method using the naturally occurring radioisotope sulfur-35 (35S). The 87.5 day half-life of 35S is ideal for investigating groundwater travel times on the <1 year timescale of interest to MAR managers. Natural concentrations of 35S found in water as dissolved sulfate (35SO4) were measured in source waters and groundwater at the Rio Hondo Spreading Grounds in Los Angeles County, CA, and Orange County Groundwater Recharge Facilities in Orange County, CA. 35SO4 travel times are comparable to travel times determined by well-established deliberate tracer studies. The study also revealed that 35SO4 in MAR source water can vary seasonally and therefore careful characterization of 35SO4 is needed to accurately quantify groundwater travel time. But, more data is needed to fully assess whether or not this tracer could become a valuable tool for managers.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Interfacial Reactions and Performance of Li 7 La 3 Zr 2 O 12 -Stabilized Li–Sulfur Hybrid Cell

Herein, we report on the characterization of a Li–S hybrid cell containing a garnet solid electrolyte (Li 7 La 3 Zr 2 O 12 , LLZO) and conventional liquid electrolyte. While the liquid electrolyte provided ionically conductive pathways throughout the porous cathode, the LLZO acted as a physical barrier to protect the Li metal anode and prevent polysulfide shuttling during battery operation. This hybrid cell exhibited an initial capacity of 1000 mAh/g(S) and high Coulombic efficiency (>99%). The interface between the liquid electrolyte and LLZO was studied using electrochemical impedance spectroscopy and X-ray photoelectron spectroscopy (XPS). These results indicate that a spontaneous interfacial reaction layer formed between the LLZO and liquid electrolyte. XPS depth profiling experiments indicate that this layer consisted of Li-enriched phases near the surface (e.g., Li 2 CO 3 ) and intermediate Li–La–Zr oxides in subsurface regions. The reaction layer extended well beyond the LLZO surface, and bulk pristine LLZO was not observed even at the deepest sputtering depths used in this study (~90 nm). Overall, these results highlight that developing stable electrode/electrolyte interfaces is critical for solid-state batteries and their hybrids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Preliminary Study of Potential Utilization of Triassic Rift Basins for Long-Term Carbon Sequestration

Triassic rift basins of the eastern United States present a potential option for long–term carbon dioxide (CO 2 ) sequestration. Exposed and buried basins are located near large point CO 2 sources. Because of their similar origins, comparable fill successions indicate a level of reproducibility that can be conveyed between basins. The thick rock successions of the exposed Culpeper and Gettysburg basins served as proxies for understanding of the basin sequences. Their study allowed recognition of five mappable assemblages of rock types, herein termed lithofacies associations. These lithofacies associations were formed by alluvial fan, braided and meandering streams and marginal and distal lake depositional processes.Stratigraphic architecture of the lithofacies associations within exposed basins suggests a vertical succession that consists of an initial coarse-grained fluvial succession that is progressively replaced upward and basinward by finer grained lacustrine deposits. Along the faulted margins of the basins alluvial fans transitioning to fluvial delta deposits reflect lateral progradation and contemporaneous lateral components of the basin filling.To test the model devised in exposed basins, facies associations were developed for the buried Taylorsville Basin. This basin preserves over 8,000 feet of Triassic rocks that are concealed beneath more than 2,000 feet of Cretaceous and Tertiary Coastal Plain sediments. Composition and stratigraphic architecture of these rocks are similar to those observed in exposed basins. Infilling of the basin was the result of vertical aggradation and lateral progradation of coarse-grained to fine-grained facies. Based upon study of outcrops in the Culpeper and Gettysburg basins, groups of recurring lithologic facies were identified as the fundamental constructs of the basin’s sediment infilling. These groups of facies, termed lithofacies associations, represent an amalgamation of lithologic components from broadly similar depositional systems. These lithologic associations were then extrapolated into the exposed and buried portions of the Taylorsville basins. This effort determined that Triassic rift basins provide several avenues for potential study of geologic sequestration of carbon. The characteristic rift basin succession in the basins presents possible reservoir targets within the marginal fluvial deposits. Furthermore, intrusive and extrusive mafic bodies present a potential source of fracture porosity that could serve as CO 2 reservoirs. Porosity values from thin section analysis of exposed basin samples are higher in alluvial fan and braided fluvial lithofacies. Porosity is highest in samples that show less compaction, due to a lack of ductile lithic fragments and/or higher stratigraphic position. Log data from the Taylorsville Basin indicates that porosity and permeability values in basin marginal fluvial strata are elevated. Near the center of the basin, porosity and permeability values are greatly reduced, primarily owing to the fine-grained character of the lacustrine deposits. Some Triassic basins also contain thick intervals of concordant extrusive and intrusive mafic igneous rocks. These igneous bodies are potential CO 2 reservoirs for several reasons. Firstly, extrusive lava flows provide potential storage in the layers of primary porosity that occur in the vesicules formed at the top of lava flows. Secondly, both lava flows and subsurface igneous sills exhibit extensive fracture porosity produced by the rapid cooling of the flows and intrusions. Thirdly, these igneous rocks are mafic in composition, and studies have shown that iron- and magnesium-rich mafic rocks provide sequestration opportunities through carbonate remineralization. Lastly, extrusive and intrusive igneous rocks are invariably preserved within fine-grained lake deposits. These lacustrine sediments can serve as a fine-grained confining layer that encases the igneous rocks both above and below.

01 COAL, LIGNITE, AND PEAT↗