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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Logically Parallel Communication for Fast MPI+Threads Applications

Supercomputing applications are increasingly adopting the MPI+threads programming model over the traditional "MPI everywhere" approach to better handle the disproportionate increase in the number of cores compared with other on-node resources. In practice, however, most applications observe a slower performance with MPI+threads primarily because of poor communication performance. Recent research efforts on MPI libraries address this bottleneck by mapping logically parallel communication, that is, operations that are not subject to MPI's ordering constraints to the underlying network parallelism. Domain scientists, however, typically do not expose such communication independence information because the existing MPI-3.1 standard's semantics can be limiting. Researchers had initially proposed user-visible endpoints to combat this issue, but such a solution requires intrusive changes to the standard (new APIs). The upcoming MPI-4.0 standard, on the other hand, allows applications to relax unneeded semantics and provides them with many opportunities to express logical communication parallelism. Here in this article, we show how MPI+threads applications can achieve high performance with logically parallel communication. Through application case studies, we compare the capabilities of the new MPI-4.0 standard with those of the existing one and user-visible endpoints (upper bound). Logical communication parallelism can boost the overall performance of an application by over 2x.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Unveiling the Universe with emerging cosmological probes

The detection of the accelerated expansion of the Universe has been one of the major breakthroughs in modern cosmology. Several cosmological probes (Cosmic Microwave Background, Supernovae Type Ia, Baryon Acoustic Oscillations) have been studied in depth to better understand the nature of the mechanism driving this acceleration, and they are being currently pushed to their limits, obtaining remarkable constraints that allowed us to shape the standard cosmological model. In parallel to that, however, the percent precision achieved has recently revealed apparent tensions between measurements obtained from different methods. These are either indicating some unaccounted systematic effects, or are pointing toward new physics. Following the development of CMB, SNe, and BAO cosmology, it is critical to extend our selection of cosmological probes. Novel probes can be exploited to validate results, control or mitigate systematic effects, and, most importantly, to increase the accuracy and robustness of our results. This review is meant to provide a state-of-art benchmark of the latest advances in emerging “beyond-standard” cosmological probes. We present how several different methods can become a key resource for observational cosmology. In particular, we review cosmic chronometers, quasars, gamma-ray bursts, standard sirens, lensing time-delay with galaxies and clusters, cosmic voids, neutral hydrogen intensity mapping, surface brightness fluctuations, stellar ages of the oldest objects, secular redshift drift, and clustering of standard candles. The review describes the method, systematics, and results of each probe in a homogeneous way, giving the reader a clear picture of the available innovative methods that have been introduced in recent years and how to apply them. The review also discusses the potential synergies and complementarities between the various probes, exploring how they will contribute to the future of modern cosmology.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

A Deep Learning-Driven Sampling Technique to Explore the Phase Space of an RNA Stem-Loop

The folding and unfolding of RNA stem-loops are critical biological processes; however, their computational studies are often hampered by the ruggedness of their folding landscape, necessitating long simulation times at the atomistic scale. Here, we adapted DeepDriveMD (DDMD), an advanced deep learning-driven sampling technique originally developed for protein folding, to address the challenges of RNA stem-loop folding. Although tempering- and order parameter-based techniques are commonly used for similar rare-event problems, the computational costs or the need for a priori knowledge about the system often present a challenge in their effective use. DDMD overcomes these challenges by adaptively learning from an ensemble of running MD simulations using generic contact maps as the raw input. DeepDriveMD enables on-the-fly learning of a low-dimensional latent representation and guides the simulation toward the undersampled regions while optimizing the resources to explore the relevant parts of the phase space. We showed that DDMD estimates the free energy landscape of the RNA stem-loop reasonably well at room temperature. Our simulation framework runs at a constant temperature without external biasing potential, hence preserving the information on transition rates, with a computational cost much lower than that of the simulations performed with external biasing potentials. Here, we also introduced a reweighting strategy for obtaining unbiased free energy surfaces and presented a qualitative analysis of the latent space. This analysis showed that the latent space captures the relevant slow degrees of freedom for the RNA folding problem of interest. Finally, throughout the manuscript, we outlined how different parameters are selected and optimized to adapt DDMD for this system. We believe this compendium of decision-making processes will help new users adapt this technique for the rare-event sampling problems of their interest.

Gupta, Ayush↗
DOE OSTI2024

Exponential Improvements in the Simulation of Lattice Gauge Theories Using Near-Optimal Techniques

We report a first-of-its-kind analysis on post-Trotter simulation of U(1), SU(2), and SU(3) lattice gauge theories including fermions in arbitrary spatial dimension. We provide explicit circuit constructions as well as T-gate counts and logical qubit counts for Hamiltonian simulation. We find a reduction of up to 25 orders of magnitude in space-time volume over Trotter methods for simulations of non-Abelian lattice gauge theories relevant to the standard model. This improvement results from our algorithm having polynomial scaling with the number of colors in the gauge theory, achieved by utilizing oracle constructions relying on the sparsity of physical operators, in contrast to the exponential scaling seen in state-of-the-art Trotter methods, which employ explicit mappings onto Pauli operators. Our work demonstrates that the use of advanced algorithmic techniques leads to dramatic reductions in the cost of simulating fundamental interactions, bringing it in step with resources required for first-principles quantum simulation of chemistry.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Semicoherent symmetric quantum processes: Theory and applications

Discovering pragmatic and efficient approaches to construct ε-approximations of quantum operators such as real (imaginary) time-evolution propagators in terms of the basic quantum operations (gates) is challenging. Prior ε-approximations are invaluable, in that they enable the compilation of classical and quantum algorithm modeling of, e.g., dynamical and thermodynamic quantum properties. In parallel, symmetries are powerful tools concisely describing the fundamental laws of nature; the symmetric underpinnings of physical laws have consistently provided profound insights and substantially increased predictive power. In this work, we consider the interplay between the ε-approximate processes and the exact symmetries in a semicoherent context—where measurements occur at each logical clock cycle. Here we draw inspiration from Pascual Jordan's groundbreaking formulation of nonassociative, but commutative, symmetric algebraic form. Our symmetrized formalism is then applied in various domains such as quantum random walks, real-time evolutions, variational algorithm ansatzes, and efficient entanglement verification. Our work paves the way for a deeper understanding and greater appreciation of how symmetries can be used to control quantum dynamics in settings where coherence is a limited resource.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

VizBrick

Brick (https://brickschema.org/) is a unified metadata schema to address the problem of building data standardization. Creating Brick models for building datasets means that the contents of the datasets are semantically described using the standard terms defined in the Brick ontology, and it will enable the benefits of data standardization, without having to recollect or reorganize the data. The challenge is that building brick models for building datasets leads to repeated manual trial and error processes, which can be time-consuming. VizBrick is a tool with a graphic/Web-based user interface that can assist users to create Brick models visually and interactively without having to understand the Resource Description Framework (RDF) syntax. VizBrick contains a web server that renders VizBrick web interface pages for browsers. The web server utilizes software components that (1) provide Brick ontology entity mapping to data column suggestions to users so that they can efficiently create their model; (2) provide keyword/Metadata-based search capability for easy find of relevant brick concepts and relations to their data columns

Lee, Sangkeun [Oak Ridge National Lab. (ORNL), Oak↗
DOE OSTI2023

A Systems Approach to Increasing Carbon Flux to Seed Oil for Biofuels and Bioproducts Production in Camelina sativa (Final Report)

To combat climate change and alleviate the dependency of the United States on fossil fuels, the transition to biofuel crops has long been proposed as a crucial part of the long-term solution. Camelina sativa has emerged as one of the leading commercially viable options for biofuel and bioproduct production for the U.S. Camelina has the advantages of low agronomic inputs and natural resistance to diverse biotic and abiotic stresses relative to other oilseed crops, and Camelina oil-based blends have been tested and approved as liquid transportation fuels. A major limitation in the widespread adoption of Camelina as a viable industrial oilseed crop is its modest oil yields. This project directly investigated possible paths towards increasing oil, by employing tissue-specific and whole plant systems approaches to identify major regulatory bottlenecks. We developed a new high-throughput method for the identification of multi-gene transformants in polyploid species like Camelina sativa and used this to determine that, contrary to what mathematical models suggested, introduction of the microbial Entner-Doudoroff (ED) pathway into Camelina sativa did not result in significant seed oil increases. We developed flux maps providing accurate and statistically robust models of central carbon metabolism in Camelina, including of cultured Camelina embryos. This knowledge was used in the capacitation of a number of junior researchers in gaining knowledge on approaches used for quantitative flux map analyses. We identified several novel Camelina transcription factor genes regulating fatty acid biosynthesis that showed variable effects on seed oil accumulation in transgenic plants. Among a number of community resources, we also developed a knowledge base web resource (CamRegBase) to integrate Camelina gene regulatory information. Together, research outcomes from this project have contributed to a much better understanding of the regulation and bottlenecks to engineer seed oil production in Camelina.

09 BIOMASS FUELS↗
DOE OSTI2024

IRIS Reimagined: Advancements in Intelligent Runtime System for Task-Based Programming

Task-based programming models are gaining traction in scientific computing. IRIS is a portable runtime system that exploits multiple heterogeneous programming systems and can discover available resources and manage multiple diverse programming systems (e.g., CUDA, Hexagon, HIP, Level Zero, OpenCL, and OpenMP) simultaneously. It accounts for the constraints of task dependencies and provides customizable scheduling policies to map those tasks to heterogeneous devices. In this paper, we present new capabilities added to IRIS to improve its portability for heterogeneous programming, build-friendliness, and performance efficiency. The new additions include vendor-specific kernel support, a runtime system with a foreign function interface to eliminate writing wrapper or boilerplate code for heterogeneous kernels, an easy-to-use and configurable CMake-based build environment, automatic and efficient data transfers and orchestration, and the Hunter and DAGGER toolchains to evaluate IRIS’s task scheduling algorithms.

Miniskar, Narasinga Rao↗
DOE OSTI2025

Comprehensive techno-economic and life cycle greenhouse gases analysis of green ammonia production utilizing PV and wind energy: Jordan as a case study

Ammonia (NH 3 ) has emerged as a critical player in the global energy transition due to its potential as a low-carbon fuel. Conventional ammonia production methods, primarily through steam methane reforming, are significant contributors to global CO 2 emissions. This study investigates the potential of green ammonia production in Jordan by leveraging the country's abundant solar photovoltaic and wind energy resources. A comprehensive techno-economic and life cycle greenhouse gas analysis was conducted to compare green ammonia production with conventional grey and blue ammonia pathways. Here, the study utilized spatial mapping to assess renewable energy capacity factors across Jordan and optimized the integration of hybrid PV/wind systems with proton exchange membrane (PEM) electrolyzers. The results indicate that the levelized cost of green ammonia (LCOA) in Jordan varies between 900 USD/kg NH 3 and 2500 USD/kg NH 3 which is significantly higher than grey ammonia (similar to 360 USD/kg NH 3 ). Nevertheless, the carbon intensity of green ammonia production (between 0.1 kg CO 2eq /kg NH 3 and 0.5 kg CO 2eq /kg NH 3 ) is much lower than the grey ammonia (1.8 kg CO 2eq /kg NH 3 ). Finally, the results indicate that considering future reductions in capital costs and advancement in renewable energy systems and PEM electrolyzers as well as the ability to sell the co-product O 2 can reduce the LCOA by up to 92 % and make it competitive with grey ammonia.

Green Ammonia↗
DOE OSTI2022

(3 + 1)-dimensional Schwinger pair production with quantum computers

Real-time quantum simulation of quantum field theory in (3+1)D requires large quantum computing resources. With a few-qubit quantum computer, we develop a novel algorithm and experimentally study the Schwinger effect, the electron-positron pair production in a strong electric field, in (3+1)D. The resource reduction is achieved by treating the electric field as a background field, working in Fourier space transverse to the electric field direction, and considering parity symmetry, such that we successfully map the three spatial dimension problems into one spatial dimension problems. In this work, we observe that the rate of pair production of electrons and positrons is consistent with the theoretical predication of the Schwinger effect. Our work paves the way towards exploring quantum simulation of quantum field theory beyond one spatial dimension.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Quantitative Evaluation of CO 2 Storage Potential in the Offshore Atlantic Lower Cretaceous Strata, Southeastern United States

The geological storage of CO 2 in the Earth’s subsurface has the potential to significantly offset greenhouse gas emissions for safe, economical, and acceptable public use. Due to legal advantages and vast resource capacity, offshore CO 2 storage provides an attractive alternative to onshore options. Although offshore Lower Cretaceous reservoirs have a vast expected storage capacity, there is a limited quantitative assessment of the offshore storage resource in the southeastern United States. This work is part of the Southeast Offshore Storage Resource Assessment (SOSRA) project, which presents a high-quality potential geological repository for CO 2 in the Mid- and South Atlantic Planning Areas. This is the first comprehensive investigation and quantitative assessment of CO 2 storage potential for the Lower Cretaceous section of the outer continental shelf that includes the Southeast Georgia Embayment and most of the Blake Plateau. An interpretation of 200,000 km of legacy industrial 2D seismic reflection profiles and geophysical well logs (i.e., TRANSCO 1005-1-1, COST GE-1, and EXXON 564-1) were utilized to create structure and thickness maps for the potential reservoirs and seals. We identified and assessed three target reservoirs isolated by seals based on their effective porosity values. The CO 2 storage capacity of these reservoirs was theoretically calculated using the DOE-NETL equation for saline formations. The prospective storage resources are estimated between 450 and 4700 Mt of CO 2 , with an offshore geological efficiency factor of dolomite between 2% and 3.6% at the formation scale.

03 NATURAL GAS↗
DOE OSTI2026

From Bricks to Clicks: Mapping the White Space in Building Innovation

It is a critical national imperative to transform the buildings sector, yet innovation is impeded by deployment failures that leave promising technologies stranded. Conventional market reports and techno-economic analysis provide an insufficient understanding of markets and resource allocation for emerging building technologies. They omit crucial commercialization factors such as ecosystem maturity and adoption friction, where the coordinated participation of a network of suppliers, contractors, financiers, regulators, and integrators is required to scale solutions. This study addresses these gaps by introducing an evaluation framework grounded in front-line data from six years of the DOE's IMPEL incubator, comprising experience from 300 building-sector innovators and the adjacent, complex ecosystem. Our methodology synthesizes top-down market analysis with bottom-up, practitioner-level data across five megatrends: (M1) Affordable materials and industrialized construction; (M2) Healthy and efficient mechanical systems; (M3) Intelligent building operations; (M4) Buildings as grid assets; and (M5) High-density power and cooling for data centers and therein identify twelve "white space" technology opportunities. Next, we develop a multi-criteria scoring rubric to rank these opportunities based on parameters, i.e., Affordability, Quality of Life, Reliability, and Security, yielding composite ‘Demand’ and ‘Maturity’ indices. Our results indicate that the most significant white spaces may not be incremental products but a new class of ‘Ecosystem Enablers’, such as logistics platforms, orchestration layers, and automated compliance software that solve structural deployment gaps. This paper summarizes this transparent, evidence-based, practitioner-informed evaluation framework for policymakers and investors to re-evaluate policy and resource allocation and unlock scalable market transformation.

Singh, Reshma↗
DOE OSTI2024

Carbon Management Projects (CONNECT) Database and Explorer

Overview The Carbon Management Projects (CONNECT) Toolkit is an online exploratory visualization tool developed by the U.S. Department of Energy's (DOE) Office of Fossil Energy and Carbon Management (FECM) with support from other federal agencies such as the U.S. Environmental Protection Agency (EPA) and the U.S. Department of Transportation (DOT). It provides a single point of access to authoritative information on federal agency investment in a portfolio of research, development, and demonstration (RD&D) projects that have been publicly announced to advance technologies for point source carbon capture, carbon dioxide removal, transport, storage, and conversion, collectively referred to as carbon management. The RD&D programs covered in this tool are authorized by annual congressional appropriations ("Base Program") and the 2021 Infrastructure Investment and Jobs Act (IIJA). The tool also incorporates public information on other federal initiatives, such as the Regional Clean Hydrogen Hubs, and public information released by other government agencies, such as the Environmental Protection Agency's (EPA) and Primacy States’ Underground Injection Control Class VI permits and EPA’s facility level greenhouse gas (GHG) emissions. Developed in a geographic information system, the tool organizes carbon management projects into five groups based on the primary technology that a project aims to advance, each visually represented as a digital layer ("carbon management project layer"). Only federally funded projects are included, which can be awarded projects that are completed or ongoing, or projects that have been selected but are currently under negotiation. Project information can be viewed in the map or in the attribute table below it when turned on. In the map view, each project is displayed at either its host site (for field work), where available, or its performer site (project lead's location, further explained in the table below). Host sites and performer sites are represented in distinct icons. Several reference layers offer additional public information on infrastructural and natural resource environment for carbon management. These reference layers, combined with multiple geographical basemaps, enable users to visualize the carbon management project layers in context. Carbon management project information will be updated monthly based on feedback and information availability. Carbon management project layers Point Source Carbon Capture (PSC) This layer contains DOE-funded projects focused on capturing carbon dioxide (CO2) from power plants or industrial facilities. Carbon Dioxide Removal (CDR) This layer contains DOE-funded projects focused on capturing CO2 from the atmosphere, including direct air capture (DAC) and DAC hubs, direct ocean capture, enhanced mineralization, and biomass carbon removal and storage. For projects with multiple host sites, each of the sites are displayed individually with the project cost and cost sharing information representing the total for the entire project. Carbon Transport This layer contains DOE- and DOT-funded projects focused on CO2 transport. The Transport Research and Development sublayer contains projects that do not involve physical infrastructure; the Proposed Transport Corridor sublayer contains projects for which either a route for the transport infrastructure has been proposed or a general area for the transport infrastructure has been identified. Carbon Storage This layer contains DOE-funded key projects focused on CO2 storage. For projects with multiple field-work sites, each of the sites are displayed individually on the map with the project cost and cost sharing information representing the overall total for the entire project. Carbon Conversion This layer contains DOE-funded projects focused on converting CO2 into economically valuable products. Reference layers The following layers provide additional information in the geographic proximity of carbon management projects. Users should reference the original sources for more details (weblinks provided below and in pop-up windows on the map). Regional Clean Hydrogen Hub and Facility These layers illustrate the approximate areas of the Regional Clean Hydrogen Hubs announced by DOE's Office of Clean Energy Demonstrations (OCED) and the approximate locations of individual facilities that constitute the hubs (see "Where are the H2Hubs located?" on the webpage linked above). EPA Facility Level GHG Emissions (direct emitter) This layer shows direct CO2 emissions from stationary sources in 2022, using data extracted from EPA's Facility Level Information on GreenHouse gases Tool (FLIGHT). Captured and injected CO2 are not deducted from direct emitters’ total emissions. Contact EPA for additional details. Underground Injection Control Class VI permit/permit application This layer shows the locations of CO2 injection wells that are granted or in the process of applying for an Underground Injection Control Class VI permit by EPA or a Primacy State (currently Louisiana, North Dakota, and Wyoming). The URLs for the permits or permit applications are provided in the pop-up windows associated with the well locations. Contact EPA for additional details. Carbon Storage Resource This layer contains information on prospective CO2 storage resources in saline formations and oil and gas reservoirs provided by the National Carbon Sequestration Database and Geographic Information System (NATCARB) spatial database. Contact NETL for additional details. Existing CO2 pipeline This layer shows active CO2 pipelines based on information digitized from the map issued by the Pipeline and Hazardous Materials Safety Administration (PHMSA). Contact PHMSA for additional details.

Carbon Conversion↗
DOE OSTI2026

Distributed Mafic Rock Resources for Carbon Mineralization in Arizona

Ex-situ carbon mineralization is a process by which CO2 is reacted with alkaline silicate minerals and rocks to produce stable carbonate materials, which can be used for other industrial processes. Arizona, U.S.A., hosts abundant surficial mafic rocks in three young volcanic fields, Geronimo-San Bernardino, San Francisco, and Springerville, and other distributed locations throughout the state. We created a Mafic Rock Resource Inventory (MRRI) that categorizes geochemical, physical, and textural characteristics of a diverse suite of surficial mafic rock samples and provide a benchmark reaction dataset parameterizing the temperature, pressure, and pH conditions best suited ex-situ mineralization in different rock types. MRRI data is publicly available online via a map-viewer. We establish two reaction condition sets, varied in temperature, pressure, and pH, where crystal-rich and glassy rocks reach maximum reaction extent and different carbonate phases are formed. Systematic ex-situ mineralization experiments on 21 diverse rock types show trends in geochemical, mineralogical, and reactivity behavior and establish maximum effective capture capacity. From this, scoria cones in three Arizona volcanic fields have a ~62 Gt effective CO₂ storage capacity with one of the fields having a ~42 Gt storage capacity in lava flows. Reactivity results have applications to alkaline mafic rock resources exposed globally, including producing additional effective storage capacity estimates and scaled commercialization of mafic rock ex-situ mineralization, should reaction extents be improved through advances in mineralization techniques. MRRI data were used to create a Direct Air Capture to Mineralization (DACM) systems model, technoeconomic analysis, and life-cycle assessment. These documents are presented as three appendices.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

3-D Geologic Controls of Hydrothermal Fluid Flow at Brady geothermal field, Nevada, USA

In many hydrothermal systems, fracture permeability along faults provides pathways for groundwater to transport heat from depth. Faulting generates a range of deformation styles that cross-cut heterogeneous geology, resulting in complex patterns of permeability, porosity, and hydraulic conductivity. Vertical connectivity (a throughgoing network of permeable areas that allows advection of heat from depth to the shallow subsurface) is rare and is confined to relatively small volumes that have highly variable spatial distribution. This local compartmentalization of connectivity represents a significant challenge to understanding hydrothermal circulation and for exploring, developing, and managing hydrothermal resources. Here, we present an evaluation of the geologic characteristics that control this compartmentalization in hydrothermal systems through 3-D analysis of the Brady geothermal field in western Nevada. A published 3-D geologic map of the Brady area is used as a basis to develop structural and geological variables that are hypothesized to control or effect permeability or connectivity. The 3-D distribution of these variables is compared to the distribution of productive and non-productive fluid flow intervals along production wells and non-productive wells via principal component analysis (PCA). This comparison elucidates which geologic and structural variables are most closely associated with productive fluid flow intervals. Results indicate that production intervals at Brady are located: (1) within or near to known and stress-loaded macro-scale faults, and (2) in areas of high fault and fracture density.

58 GEOSCIENCES↗
DOE OSTI2022

Methods and system for siting advanced nuclear reactors and evaluating energy policy concerns

There is a growing sociopolitical desire to develop cleaner energy sources in the United States and maintain energy security. Regardless of politics, many coal-fired electric plants have already been shut down and many utilities are vowing to retire their current coal-fired assets within the next two decades. Replacement power assets require consideration of appropriate siting. A geographic information system (GIS)-based multicriteria decision analysis approach is useful to assist utility and energy companies, as well as policymakers, to evaluate potential areas for siting new plants in the contiguous United States. A GIS-based framework is simply a database of location information that allows for mapping, querying, modeling, and analyzing data based on location. The spatial output can be structured to be visual, allowing for easier analysis of location data. The need to site additional power assets, including renewable resources and clean power sources, such as nuclear, led to the development of the Oak Ridge Siting Analysis for power Generation Expansion (OR-SAGE) tool discussed in this paper. The tool takes inputs such as population growth, water availability, environmental indicators, and tectonic and geological hazards to provide an in-depth visual analysis for siting options. Energy companies and other stakeholders can use OR-SAGE to procure feedback quickly and effectively on land suitability based on technology specific inputs. Policymakers can use OR-SAGE to analyze the impacts of future energy technology decisions, while balancing competing resource use. Overall, this paper discusses the recent use of OR-SAGE for these purposes and plans for future development.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2021

3-D Geologic Controls of Hydrothermal Fluid Flow at Brady Geothermal Field, Nevada using PCA

In many hydrothermal systems, fracture permeability along faults provides pathways for groundwater to transport heat from depth. Faulting generates a range of deformation styles that cross-cut heterogeneous geology, resulting in complex patterns of permeability, porosity, and hydraulic conductivity. Vertical connectivity (a through going network of permeable areas that allows advection of heat from depth to the shallow subsurface) is rare and is confined to relatively small volumes that have highly variable spatial distribution. This local compartmentalization of connectivity represents a significant challenge to understanding hydrothermal circulation and for exploring, developing, and managing hydrothermal resources. Here, we present an evaluation of the geologic characteristics that control this compartmentalization in hydrothermal systems through 3-D analysis of the Brady geothermal field in western Nevada. A published 3-D geologic map of the Brady area is used as a basis to develop structural and geological variables that are hypothesized to control or effect permeability or connectivity. The 3-D distribution of these variables is compared to the distribution of productive and non-productive fluid flow intervals along production wells and non-productive wells via principal component analysis (PCA). This comparison elucidates which geologic and structural variables are most closely associated with productive fluid flow intervals. Results indicate that production intervals at Brady are located: (1) within or near to known and stress-loaded macro-scale faults, and (2) in areas of high fault and fracture density. This submission includes the published journal article detailing this work, the published 3-D geologic map of the Brady Geothermal Area used as a basis to develop structural and geological variables that are hypothesized to control or effect permeability or connectivity, 3-D well data, along which geologic data were sampled for PCA analyses, and associated metadata file. This work was done using existing R programs.

15 GEOTHERMAL ENERGY↗
DOE OSTI2022

Microstructure-Sensitive Uncertainty Quantification for Crystal Plasticity Finite Element Constitutive Models Using Stochastic Collocation Methods

Uncertainty quantification (UQ) plays a major role in verification and validation for computational engineering models and simulations, and establishes trust in the predictive capability of computational models. In the materials science and engineering context, where the process-structure-property-performance linkage is well known to be the only road mapping from manufacturing to engineering performance, numerous integrated computational materials engineering (ICME) models have been developed across a wide spectrum of length-scales and time-scales to relieve the burden of resource-intensive experiments. Within the structure-property linkage, crystal plasticity finite element method (CPFEM) models have been widely used since they are one of a few ICME toolboxes that allows numerical predictions, providing the bridge from microstructure to materials properties and performances. Several constitutive models have been proposed in the last few decades to capture the mechanics and plasticity behavior of materials. While some UQ studies have been performed, the robustness and uncertainty of these constitutive models have not been rigorously established. In this work, we apply a stochastic collocation (SC) method, which is mathematically rigorous and has been widely used in the field of UQ, to quantify the uncertainty of three most commonly used constitutive models in CPFEM, namely phenomenological models (with and without twinning), and dislocation-density-based constitutive models, for three different types of crystal structures, namely face-centered cubic (fcc) copper (Cu), body-centered cubic (bcc) tungsten (W), and hexagonal close packing (hcp) magnesium (Mg). Our numerical results not only quantify the uncertainty of these constitutive models in stress-strain curve, but also analyze the global sensitivity of the underlying constitutive parameters with respect to the initial yield behavior, which may be helpful for robust constitutive model calibration works in the future.

36 MATERIALS SCIENCE↗