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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Quantum-centric Supercomputing for Materials Science: A Perspective on Challenges and Future Directions

Computational models are an essential tool for the design, characterization, and discovery of novel materials. Hard computational tasks in materials science stretch the limits of existing high-performance supercomputing centers, consuming much of their simulation, analysis, and data resources. Quantum computing, on the other hand, is an emerging technology with the potential to accelerate many of the computational tasks needed for materials science. In order to do that, the quantum technology must interact with conventional high-performance computing in several ways: approximate results validation, identification of hard problems, and synergies in quantum-centric supercomputing. In this paper, we provide a perspective on how quantum-centric supercomputing can help address critical computational problems in materials science, the challenges to face in order to solve representative use cases, and new suggested directions.

Alexeev, Yuri↗
DOE OSTI2018

Central and Eastern North America Ground-Motion Characterization (NGA-East)

This document is the final project report of the Next Generation Attenuation for Central and Eastern North America (CENA) project (NGA-East). The NGA-East objective was to develop a new ground-motion characterization (GMC) model for the CENA region. The GMC model consists of a set of new ground-motion models (GMMs) for median and standard deviation of ground motions and their associated weights to be used with logic-trees in probabilistic seismic hazard analyses (PSHA). NGA-East is a large multidisciplinary project coordinated by the Pacific Earthquake Engineering Research Center (PEER), at the University of California. The project has two components: (1) a set of scientific research tasks, and (2) a model-building component following the framework of the “Seismic Senior Hazard Analysis Committee (SSHAC) Level 3” (Budnitz et al. 1997; NRC 2012). Component (2) is built on the scientific results of component (1) of the NGA-East project. This report documents the tasks under component (2) of the project. Under component (1) of NGA-East, several scientific issues were addressed, including: (a) development of a new database of ground motion data recorded in CENA; (b) development of a regionalized ground-motion map for CENA, (c) definition of the reference site condition; (d) simulations of ground motions based on different methodologies; and (e) development of numerous GMMs for CENA. The scientific tasks of NGA-East were all documented as a series of PEER reports. The scope of component (2) of NGA-East was to develop the complete GMC. This component was designed as a SSHAC Level 3 study with the goal of capturing the ground motions’ center, body, and range of the technically defensible interpretations in light of the available data and models. The SSHAC process involves four key tasks: evaluation, integration, formal review by the Participatory Peer Review Panel (PPRP), and documentation (this report). Key tasks documented in this report include review and evaluation of the empirical groundmotion database, the regionalization of ground motions, and screening sets of candidate GMMs. These are followed by the development of new median and standard deviation GMMs, the development of new analyses tools for quantifying the epistemic uncertainty in ground motions, and the documentation of implementation guidelines of the complete GMC for PSHA computations. Appendices include further documentation of the relevant SSHAC process and additional supporting technical documentation of numerous sensitivity analyses results. The PEER reports documenting component (1) of NGA-East are also considered “attachments” to the current report and are all available online on the PEER website (https://peer.berkeley.edu/). The final NGA-East GMC model includes a set of 17 GMMs defined for 24 ground-motion intensity measures, applicable to CENA in the moment magnitude range of 4.0 to 8.2 and covering distances up to 1500 km. Standard deviation models are also provided for site-specific analysis (single-station standard deviation) and for general PSHA applications (ergodic standard deviation). Adjustment factors are provided for consideration of source-depth effects and hanging-wall effects, as well as for hazard computations at sites in the Gulf Coast region.

58 GEOSCIENCES↗
DOE OSTI2024

WETO Stack [SWR-24-81]

The WETO Stack software is a collection of data, data analysis scripts, and website content produced through the Holistic Modeling Project’s Portfolio Coordination task. The purpose of the software is to characterize the collection of wind energy software projects supported by the U.S. Department of Energy’s Wind Energy Technologies Office. The included data contains characteristics of the actively funded software projects, and the data analysis scripts provide insights into the breadth, depth, and maturity of the collection of software projects. The website content presents the results of the analyses as well as reports from workshops and other events. It can be viewed at https://nrel.github.io/WETOStack/index.html.

Mudafort, Rafael↗
DOE OSTI2024

Emergency Management of Tomorrow Research – Task 3B Research and Development Community Awareness: Eliciting Emergency Management Stakeholder Input

The Department of Homeland Security (DHS) Science and Technology Directorate (S&T) is partnering with Pacific Northwest National Laboratory (PNNL) to execute the Emergency Management (EM) of Tomorrow Research (EMOTR) program to identify current EM research, elicit capability needs from EM practitioners, and identify where technology, such as artificial intelligence (AI), may benefit the future of EM and emergency operations centers. This report details the methodology, analysis, and insights of interviews and focus groups conducted as part of the task to elicit stakeholder input.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2020

Super resolution for root imaging

Premise High‐resolution cameras are very helpful for plant phenotyping as their images enable tasks such as target vs. background discrimination and the measurement and analysis of fine above‐ground plant attributes. However, the acquisition of high‐resolution images of plant roots is more challenging than above‐ground data collection. An effective super‐resolution (SR) algorithm is therefore needed for overcoming the resolution limitations of sensors, reducing storage space requirements, and boosting the performance of subsequent analyses. Methods We propose an SR framework for enhancing images of plant roots using convolutional neural networks. We compare three alternatives for training the SR model: (i) training with non‐plant‐root images, (ii) training with plant‐root images, and (iii) pretraining the model with non‐plant‐root images and fine‐tuning with plant‐root images. The architectures of the SR models were based on two state‐of‐the‐art deep learning approaches: a fast SR convolutional neural network and an SR generative adversarial network. Results In our experiments, we observed that the SR models improved the quality of low‐resolution images of plant roots in an unseen data set in terms of the signal‐to‐noise ratio. We used a collection of publicly available data sets to demonstrate that the SR models outperform the basic bicubic interpolation, even when trained with non‐root data sets. Discussion The incorporation of a deep learning–based SR model in the imaging process enhances the quality of low‐resolution images of plant roots. We demonstrate that SR preprocessing boosts the performance of a machine learning system trained to separate plant roots from their background. Our segmentation experiments also show that high performance on this task can be achieved independently of the signal‐to‐noise ratio. We therefore conclude that the quality of the image enhancement depends on the desired application.

Ruiz‐Munoz, Jose F.↗
DOE OSTI2024

SNL Human Reliability Analysis (Capstone Final Report)

Sandia National Laboratories (SNL) requested a measure of possible human error for each state verification method for a safety mechanism performed at partnering production agencies. A team of three human factors individuals were tasked with conducting observations during site visits of both production agencies in order to complete a Human Reliability Analysis (HRA). A HRA will be used because it provides both qualitative and quantitative reports of human error. This report is the first phase of that effort, which will describe the methods which occur at one of the production agencies.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2025

Geothermal Reservoir Simulation Analysis in Support of Electricity Co-Production Feasibility Study at the Blackburn Oil Field, Nevada

Geothermal electricity co-production is a viable option for oil reservoirs producing large water cuts with elevated wellhead temperatures. Repurposing existing oil wells significantly reduces initial investment costs historically associated with geothermal resource utilization. The National Renewable Energy Laboratory (NREL), partnering with Gradient Geothermal, Inc. (formerly known as Transitional Energy) and Grant Canyon Oil and Gas, has been tasked to evaluate the feasibility of geothermal electricity co-production at the Blackburn Oil Field with Organic Rankine Cycle (ORC) generators. The Devonian steady-state reservoir has historically been producing high water cuts of 240 degrees F (115.6 degrees C) observed at the wellhead without documented pressure drawdown or thermal breakthrough. An estimated initial reservoir temperature of approx. 260 degrees F (126.7 degrees C) has been observed in the field and history-matched in a wellbore production analysis and reservoir simulation. Our objective was to develop a conceptual geological model of the subsurface, simulate a natural-state reservoir, model production scenarios, and complete a technical feasibility analysis to accomplish this task. Through extensive modeling and the use of available proprietary and public data, it was possible simulate three scenarios that indicated minimal thermal decline over the duration of a simulated ten-year production and re-injection scheme.

Blackburn Nevada↗
DOE OSTI2022

Energy-Storing Cryogenic Carbon Capture™ for Utility and Industrial-scale Processes (Final Report)

This project leverages work completed under funding from previous U.S. Department of Energy (DOE) projects and other sources of funding around the Cryogenic Carbon Capture Process™ (CCC). The purpose of this project is to further develop a perturbation of the CCC process that stores energy called the Cryogenic Carbon Capture™ Energy Storing (CCC-ES) process. The successful completion of the tasks in this project has prepared the CCC-ES process for scaling and developed initial plans and a feasibility analysis for an engineering-scale or small-commercial scale system that can store at least 10 MWh of energy. The specific areas of work in this project are: (1) Develop a conceptual, site-specific integrated process flow diagram: Sustainable Energy Solutions (SES) developed a conceptual, site-specific plan including a process flow diagram for integrating CCC-ES at a specific location. The proposed system was based on a typical engineering-scale CCC system designed to capture 30-50 metric tonnes of CO 2 per day (TPD), with modifications and additional changes and equipment put in place to add the energy storage element to the system. The 30-50 TPD scale corresponds to the required 10 MWh of stored energy. This task includes updating simulation software for transient analysis. SES also coordinated with the Jim Bridger Power Plant in Point of Rocks, Wyoming to get site-specific data. Using these data, SES completed site-specific preliminary process flow diagrams, estimated capital and operating costs for the CCC-ES system, and used the upgraded software package to estimate the primary figures of merit. (2) Complete a technoeconomic analysis (TEA): SES completed a full-scale TEA of the CCC-ES system to meet specific success criteria. This TEA used process information from the host site selected above. (3) Technology and data gap assessment for the CCC-ES process: As part of the technology gap assessment, SES performed an assessment of the best alternative energy storage solutions including figures of merit and operational strengths and weaknesses. SES then compared the proposed system with a discussion of how it addresses the weaknesses of alternative systems, showing for example a cost of stored energy at less than $50/MWh and with a roundtrip efficiency of greater than 95%. This assessment includes technical and other risk analyses and technology gaps with research and development needs to commercialize the process by 2030. Finally, work includes a commercialization roadmap/development pathway outlining the major milestones to move to a commercially operating CCC-ES system. (4) Phase II pre-FEED project plan: SES completed a project plan for the Phase II pre-FEED analysis using the same host site as in the Phase I conceptual study.

03 NATURAL GAS↗
DOE OSTI2024

Geothermal Reservoir Simulation Analysis in Support of Electricity Co-Production Feasibility Study at the Blackburn Oil Field, Nevada: Preprint

Geothermal electricity co-production is a viable option for oil reservoirs producing large water cuts with elevated wellhead-observed temperatures. Repurposing existing oil wells significantly reduces initial investment costs historically associated with geothermal resource utilization. The National Renewable Energy Laboratory (NREL), partnering with Gradient Geothermal, Inc. (formerly known as Transitional Energy) and Grant Canyon Oil and Gas, has been tasked to evaluate the feasibility of geothermal electricity co-production at the Blackburn Oil Field with Organic Rankine Cycle (ORC) generators. The Devonian steady-state reservoir has historically been producing high water cuts of 240 degrees F (115.6 degrees C) observed at the wellhead without documented pressure drawdown or thermal breakthrough. An estimated initial reservoir temperature of approx. 260degreesF (126.7 degrees C) has been observed in the field and history-matched in a wellbore production analysis and reservoir simulation. Our objective was to develop a conceptual geological model of the subsurface, simulate a natural-state reservoir, model production scenarios, and complete a technical feasibility analysis to accomplish this task. Through extensive modeling and the use of available proprietary and public data, it was possible simulate three scenarios that indicated minimal thermal decline over the duration of a simulated ten-year production and re-injection scheme.

Blackburn Nevada↗
DOE OSTI2021

Vibration of a cryomodule’s coupler during road transportation: Multibody analysis and experimental validation

The road transportation of critical components for cryogenic cryomodules is a challenging task. Indeed, the shipping and the handling of fundamental sub-assemblies can expose these components to harmful dynamic loads that can jeopardize their structural integrity. This article has the purpose of developing a finite element multibody model capable of assessing the acceleration on a test coupler for a cavity of the Single Spoke Resonator 1 subjected to a typical road transportation trip. A multibody model consisting of rigid bodies and finite element–imported flexible bodies has been created allowing a comparison of the simulated and experimental acceleration. Afterwards, an experimental on-road test, whose set-up is described in this article, has been carried out at Fermilab with instrumented components. Being able to effectively simulate and validate the dynamic effects on such sub-assemblies makes it possible, for the future, to simulate more complex structures subject to dynamic loadings, such as the entire cryomodules during shipping. Furthermore, the results from the simulations can be used to guide the design of new suspension systems suitable for the reduction mitigation of structural vibration during the road transportation of cryomodules.

42 ENGINEERING↗
DOE OSTI2026

- Analysis of a suspended cylinder in a wave basin

The Offshore Code Comparison, Collaboration, Continued, with Correlation (OC5) is an international research project run under the International Energy Agency (IEA) Wind Task 30. The project is focused on validating the tools used design offshore wind systems. OC5 consists of four phases. Phase 1a: Analysis of a suspended cylinder in a wave basin This website provides the data used for validation in these four phases, as well as simulation results from multiple participants.

17 WIND ENERGY↗
DOE OSTI2024

Quantum-centric supercomputing for materials science: A perspective on challenges and future directions

Computational models are an essential tool for the design, characterization, and discovery of novel materials. Computationally hard tasks in materials science stretch the limits of existing high-performance supercomputing centers, consuming much of their resources for simulation, analysis, and data processing. Quantum computing, on the other hand, is an emerging technology with the potential to accelerate many of the computational tasks needed for materials science. In order to do that, the quantum technology must interact with conventional high-performance computing in several ways: approximate results validation, identification of hard problems, and synergies in quantum-centric supercomputing. Here in this paper, we provide a perspective on how quantum-centric supercomputing can help address critical computational problems in materials science, the challenges to face in order to solve representative use cases, and new suggested directions.

36 MATERIALS SCIENCE↗
DOE OSTI2018

GPUs as boosters to analyze scalar and vector fields in quantum chemistry

We report that the analysis of scalar and vector fields in quantum chemistry is an essential task for the computational chemistry community, where such quantities must be evaluated rapidly to perform a particular study. For example, the atoms in molecules approach proposed by Bader has become popular; however, this method demands significant computational resources to compute the involved tasks in short times. In this article, we discuss the importance of graphics processing units (GPU) to analyze electron density, and related fields, implementing several scalar, and vector fields within the graphics processing units for atoms and molecules (GPUAM) code developed by a group of the Universidad Autónoma Metropolitana in México City. With this application, the quantum chemistry community can perform demanding computational tasks on a desktop, where CPUs and GPUs are used to their maximum capabilities. Lastly, the performance of GPUAM is tested in several systems and over different GPUs, where a GPU installed in a workstation converts it to a robust high-performance computing system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Usage Pattern Analysis for the Summit Login Nodes

High performance computing (HPC) users interact with Summit through dedicated gateways, also known as login nodes. The performance and stability of these login nodes can have a significant impact on the user experience. In this study, the performance and stability of Summit’s five login nodes are evaluated by analyzing the log data from 2020 and 2021. The analysis focuses on the computing capability (CPU average load, users and tasks) and the storage performance, along with the associated job scheduler activity. The outcome of this study can serve as the foundation of a predictive modeling framework that enables the system admin of an HPC system to preemptively deploy countermeasures before the onset of a system failure.

Eiffert, Brett↗
DOE OSTI2022

AIMSim : An accessible cheminformatics platform for similarity operations on chemicals datasets

The recent advances in deep learning, generative modeling, and statistical learning have ushered in a renewed interest in traditional cheminformatics tools and methods. Quantifying molecular similarity is essential in molecular generative modeling, exploratory molecular synthesis campaigns, and drug-discovery applications to assess how new molecules differ from existing ones. Further, most tools target advanced users and lack general implementations accessible to the larger community. In this work, we introduce Artificial Intelligence Molecular Similarity (AIMSim), an accessible cheminformatics platform for performing similarity operations on collections of molecules called molecular datasets. AIMSim provides a unified platform to perform similarity-based tasks on molecular datasets, such as diversity quantification, outlier and novelty analysis, clustering, dimensionality reduction, and inter-molecular comparisons. AIMSim implements all major binary similarity metrics and molecular fingerprints and is provided as a Python package that includes support for command-line use as well as a Graphical User Interface for code-free utilization with fully interactive plots.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

The Role of Nuclear Data Sensitivities in Prompt α-Eigenvalue Predictions of Delayed Critical Benchmarks

Alpha (α) eigenvalues, which describe the logarithmic time derivative of the neutron population in a multiplying system, are integral to time-dependent behavior and diagnostic applications. However, uncertainties in the evaluated nuclear data can significantly impact the accuracy of transport simulations for such quantities. This work explores the use of machine learning models to predict two key outputs, α-eigenvalues and keff bias, using input features derived from α-eigenvalue sensitivities to nuclear data. The criticality safety benchmark models used in this study come from the International Handbook of Evaluated Criticality Safety Benchmark Experiments. Three models, random forest, XGBoost, and NGBoost, are trained on both energy-resolved and energy-summed α sensitivities. For the α-eigenvalue bias prediction, NGBoost achieved the highest R 2 (0.9476) using energy-resolved features, while XGBoost performed best using summed sensitivities. In contrast, when predicting the keff bias, all the models showed moderate predictive capability (best R 2 ≈ 0.72), as the mapping from the static α-sensitivities to the static keff bias was less direct. SHAP (SHapley Additive exPlanations) analysis was used to interpret the model predictions. Across both prediction tasks, the features associated with neutron capture [H-1 (n, γ)], uranium scattering reactions (such as 235 U elastic/inelastic), and actinide capture/fission reactions (such as 239 Pu and 234 U) were consistently identified as the most impactful. This highlights the key role of specific nuclear reactions and energy ranges in shaping both time-dependent and steady-state criticality behavior. These results demonstrated that α-sensitivities, despite being computed for time-dependent metrics, can provide valuable insights for predicting both α-eigenvalues and the keff bias. Moreover, machine learning models offer a promising pathway for uncovering important nuclear data dependencies and guiding future data evaluation efforts.

Nuclear data↗
DOE OSTI2024

FLARE: field line analysis and reconstruction for 3D boundary plasma modeling

The FLARE code is a magnetic mesh generator that is integrated within a suite of tools for the analysis of the magnetic geometry in toroidal fusion devices. A magnetic mesh is constructed from field line segments and permits fast reconstruction of field lines in 3D boundary plasma codes such as EMC3-EIRENE. Both intrinsically non-axisymmetric configurations (stellarators) and those with symmetry breaking perturbations of an axisymmetric equilibrium (tokamaks) are supported. The code itself is written in Modern Fortran with MPI support for parallel computing, and it incorporates object-oriented programming for the definition of the magnetic field and the material surface geometry. Extended derived types for a number of different magnetohydrodynamic equilibrium and plasma response models are implemented. The core element of FLARE is a field line tracer with adaptive step-size control, and this is integrated into tools for the construction of Poincaré maps and invariant manifolds of X-points. A collection of high-level procedures that generate output files for visualization is build on top of that. The analysis modules are build with Python frontends that facilitate customization of tasks and/or scripting of parameter scans.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

Anatomical noise in contrast-enhanced digital mammography. Part I. Single-energy imaging

Purpose: The use of an intravenously injected iodinated contrast agent could help increase the sensitivity of digital mammography by adding information on tumor angiogenesis. Two approaches have been made for clinical implementation of contrast-enhanced digital mammography (CEDM), namely, single-energy (SE) and dual-energy (DE) imaging. In each technique, pairs of mammograms are acquired, which are then subtracted with the intent to cancel the appearance of healthy breast tissue to permit sensitive detection and specific characterization of lesions. Patterns of contrast agent uptake in the healthy parenchyma, and uncanceled signal from background tissue create a 'clutter' that can mask or mimic an enhancing lesion. This type of 'anatomical noise' is often the limiting factor in lesion detection tasks, and thus, noise quantification may be useful for cascaded systems analysis of CEDM and for phantom development. In this work, the authors characterize the anatomical noise in CEDM clinical images and the authors evaluate the influence of the x-ray energy used for acquisition, the presence of iodine in the breast, and the timing of imaging postcontrast administration on anatomical noise. The results are presented in a two-part report, with SE CEDM described here, and DE CEDM in Part II. Methods: A power law is used to model anatomical noise in CEDM images. The exponent, {beta}, which describes the anatomical structure, and the constant {alpha}, which represents the magnitude of the noise, are determined from Wiener spectra (WS) measurements on images. A total of 42 SE CEDM cases from two previous clinical pilot studies are assessed. The parameters {alpha} and {beta} are measured both from unprocessed images and from subtracted images. Results: Consistent results were found between the two SE CEDM pilot studies, where a significant decrease in {beta} from a value of approximately 3.1 in the unprocessed images to between about 1.1 and 1.8 in the subtracted images was observed. Increasing the x-ray energy from that used in conventional DM to those of typical SE CEDM spectra with mean energies above 33 keV significantly decreased {alpha} by about a factor of 19, in agreement with theory. Compared to precontrast images, in the unprocessed postcontrast images at 30 s postinjection, {alpha} was larger by about 7.4 Multiplication-Sign 10{sup -7} mm{sup 2} and {beta} was decreased by 0.2. While {alpha} did not vary significantly with the time after contrast administration, {beta} from the unprocessed image WS increased linearly, and {beta} from subtracted image WS increased with an initial quadratic relationship that plateaued by about 5 min postinjection. Conclusions: The presence of an iodinated contrast agent in the breast produced small, but significant changes in the power law parameters of unprocessed CEDM images compared to the precontrast images. Image subtraction in SE CEDM significantly reduced anatomical noise compared to conventional DM, with a reduction in both {alpha} and {beta} by about a factor of 2. The data presented here, and in Part II of this work, will be useful for modeling of CEDM backgrounds, for systems characterization and for lesion detectability experiments using models that account for anatomical noise.

60 APPLIED LIFE SCIENCES↗