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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 OSTI2022

“Gray Zone” Simulations Using a Three-Dimensional Planetary Boundary Layer Parameterization in the Weather Research and Forecasting Model

Abstract Generating accurate weather forecasts of planetary boundary layer (PBL) properties is challenging in many geographical regions, oftentimes due to complex topography or horizontal variability in, for example, land characteristics. While recent advances in high-performance computing platforms have led to an increase in the spatial resolution of numerical weather prediction (NWP) models, the horizontal gridcell spacing (Δ x ) of many regional-scale NWP models currently fall within or are beginning to approach the gray zone (i.e., Δ x ≈ 100–1000 m). At these gridcell spacings, three-dimensional (3D) effects are important, as the most energetic turbulent eddies are neither fully parameterized (as in traditional mesoscale simulations) nor fully resolved [as in traditional large-eddy simulations (LES)]. In light of this modeling challenge, we have implemented a 3D PBL parameterization for high-resolution mesoscale simulations using the Weather Research and Forecasting Model. The PBL scheme, which is based on the algebraic model developed by Mellor and Yamada, accounts for the 3D effects of turbulence by calculating explicitly the momentum, heat, and moisture flux divergences in addition to the turbulent kinetic energy. In this study, we present results from idealized simulations in the gray zone that illustrate the benefit of using a fully consistent turbulence closure framework under convective conditions. While the 3D PBL scheme reproduces the evolution of convective features more appropriately than the traditional 1D PBL scheme, we highlight the need to improve the turbulent length scale formulation. Significance Statement The spatial resolution of weather models continues to increase at a rapid rate in accordance with the enhancement of computing power. As a result, smaller-scale atmospheric features become more explicitly resolved. However, most numerical models still ignore the impact of horizontal weather variations on boundary layer flows, which becomes more important at these smaller spatial scales. To address this issue, we have implemented a new modeling approach, using fundamental principles, which accounts for horizontal variability. Our results show that including three-dimensional effects of turbulence is necessary to achieve realistic boundary layer characteristics. This novel technique may be useful for many applications including complex terrain flows, pollutant dispersion, and surface–atmosphere interaction studies.

Juliano, Timothy W.↗
DOE OSTI2022

Scalable training of graph convolutional neural networks for fast and accurate predictions of HOMO-LUMO gap in molecules

Abstract Graph Convolutional Neural Network (GCNN) is a popular class of deep learning (DL) models in material science to predict material properties from the graph representation of molecular structures. Training an accurate and comprehensive GCNN surrogate for molecular design requires large-scale graph datasets and is usually a time-consuming process. Recent advances in GPUs and distributed computing open a path to reduce the computational cost for GCNN training effectively. However, efficient utilization of high performance computing (HPC) resources for training requires simultaneously optimizing large-scale data management and scalable stochastic batched optimization techniques. In this work, we focus on building GCNN models on HPC systems to predict material properties of millions of molecules. We use HydraGNN, our in-house library for large-scale GCNN training, leveraging distributed data parallelism in PyTorch. We use ADIOS, a high-performance data management framework for efficient storage and reading of large molecular graph data. We perform parallel training on two open-source large-scale graph datasets to build a GCNN predictor for an important quantum property known as the HOMO-LUMO gap. We measure the scalability, accuracy, and convergence of our approach on two DOE supercomputers: the Summit supercomputer at the Oak Ridge Leadership Computing Facility (OLCF) and the Perlmutter system at the National Energy Research Scientific Computing Center (NERSC). We present our experimental results with HydraGNN showing (i) reduction of data loading time up to 4.2 times compared with a conventional method and (ii) linear scaling performance for training up to 1024 GPUs on both Summit and Perlmutter.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A deep learning-enhanced framework for multiphysics joint inversion

Joint inversion has drawn considerable attention due to the availability of multiple geophysical data sets, ever-increasing computational resources, the development of advanced algorithms, and its ability to reduce inversion uncertainty. A key issue of joint inversion is to develop effective strategies to link different geophysical data in a unified mathematical framework, in which the information obtained from different models can complement each other. We have developed a deep learning-enhanced joint inversion framework to simultaneously reconstruct different physical models by fusing different types of geophysical data. Traditionally, structure similarity constraints are pursued by joint inversion algorithms using manually crafted formulations (e.g., cross gradient). The constraint is constructed by a deep neural network (DNN) during the learning process. The framework is designed to combine the DNN and a traditional independent inversion workflow and improve the joint inversion result iteratively. The network can be easily extended to incorporate multiphysics without structural changes. Numerical experiments on the joint inversion of 2D DC resistivity data and seismic traveltime are used to validate our method. In addition, this learning-based framework demonstrates excellent generalization abilities when tested on data sets using different geologic structures. It also can handle different sensing configurations and nonconforming discretization.

Geochemistry & Geophysics↗
DOE OSTI2026

Dataset for "A primer on forest structure measurement with lidar for ecologists"

This repository includes data and code accompanying the case study included in the manuscript "A primer on forest structure measurement with lidar for ecologists" (submitted to Ecosphere). We compiled lidar datasets from multiple platforms in a common area to: 1. Demonstrate how differences in sensor characteristics influence density and resolution of lidar data. 2. Provide open-source, co-located datasets for users to further inspect differences in lidar data. 3. Provide example code to perform basic lidar analysis. This case study is meant to allow readers to get hands-on experience with real-world data from different platforms. This case study is not meant to be a rigorous comparison of derived ecological metrics among all sensors; such comparisons can be found throughout other publications referenced throughout the main manuscript. Code includes basic functions in R commonly used to visualize and manipulate lidar data accessible with a normal laptop computer; more sophisticated algorithms for advanced users are also referenced throughout the main manuscript. Terrestrial laser scanning (TLS), mobile laser scanning (MLS), UAS laser scanning (ULS), airborne laser scanning (ALS), and spaceborne laser scanning (SLS) data were collected within the Smithsonian Environmental Research Center (SERC) forest dynamics plot in Maryland, USA. TLS, MLS, and ALS data were collected within 1 month of the 2021 growing season; ULS data were collected in November 2020 (“leaf-off” data) and July 2022 (“leaf-on” data).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

VECTOR Phase 1 Dataset: CAV Trajectory and Energy Consumption Records

This dataset contains benchmark experimental data from Phase 1 of the VECTOR project, focusing on the energy impact of CAV hardware components. The dataset includes vehicle trajectory data (speed and position) and corresponding energy consumption records collected from a CAV platform equipped with lidar, cameras, onboard computation units, and communication modules. The primary objective is to quantify the baseline energy consumption attributable to sensing and computing systems, independent of any advanced cooperative control strategies. During experiments, the leading vehicle followed a predetermined velocity profile, and the following CAV mirrored this trajectory using a basic car-following control to ensure consistent driving behavior. This setup enables a reliable benchmark for assessing the energy cost introduced by onboard CDA hardware (e.g., lidar and GPU-based processing). The dataset is essential for evaluating energy baselines and supports future comparative studies involving additional cooperative strategies. ![system img](system.png) ![vector img](vector.png)

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Exploring Continuous Seismic Data at an Industry Facility Using Unsupervised Machine Learning

Seismic data recorded at industrial sites contain valuable information on anthropogenic activities. With advances in machine learning and computing power, new opportunities have emerged to explore the seismic wavefield in these complex environments. We applied two unsupervised machine learning algorithms to analyze continuous seismic data collected from an industrial facility in Texas, United States. The Uniform Manifold Approximation and Projection for Dimension Reduction algorithm was used to reduce the dimensionality of the data and generate 2D embeddings. Then, the Hierarchical Density-Based Spatial Clustering of Applications with Noise method was employed to automatically group these embeddings into distinct signal clusters. Our analysis of over 1400 hr (around 59 days) of continuous seismic data revealed five and seven signal clusters at two separate stations. At both stations, we identified clusters associated with background noise and vehicle traffic, with the latter’s temporal patterns aligning closely with the facility’s work schedule. Furthermore, the algorithms detected signal clusters from unknown sources and underline the ability of unsupervised machine learning for uncovering previously unrecognized patterns. Our analysis demonstrates the effectiveness of unsupervised approaches in examining continuous seismic data without requiring prior knowledge or pre-existing labels.

58 GEOSCIENCES↗
DOE OSTI2012

Oak Ridge National Laboratory Annual Sustainability Report 2010-2011

The mission of Oak Ridge National Laboratory (ORNL) is to deliver scientific discoveries and technical breakthroughs that will accelerate the development and deployment of solutions in clean energy and global security, and in doing so create economic opportunity for the nation. To execute this mission, ORNL integrates and applies distinctive core capabilities that provide it with signature strengths in neutron scattering, advanced materials, high-performance computing, and nuclear science and engineering. The intended outcome is to produce transformational innovations that will enable a 21st century industrial revolution. Managed by UT-Battelle, a partnership of the University of Tennessee (UT) and Battelle Memorial Institute, ORNL was established in 1943 to support the Manhattan Project. From an early focus on chemical technology and reactor development, ORNL’s research and development (R&D) portfolio broadened to include programs supporting DOE missions in scientific discovery and innovation, clean energy, and nuclear security. Today, as DOE’s largest science and energy laboratory, ORNL is engaged in programs and partnerships that leverage major national investments in critical research infrastructure, including the world’s foremost resources for neutron sciences, the Spallation Neutron Source (SNS) and the High Flux Isotope Reactor (HFIR), and the nation’s most powerful scientific computing complex. ORNL also manages the U.S. ITER project for DOE. Each year, ORNL hosts thousands of facility users and visiting scientists, many of whom perform work at its 10 user facilities, and supports the development of the next generation of scientific and technical talent. ORNL has a staff of about 4,400 and an annual budget of more than $\$$1.6 billion. The Laboratory’s extensive capabilities for scientific discovery and innovation are applied to the delivery of mission outcomes for DOE and other sponsors.

Lapsa, Melissa Voss↗
DOE OSTI2012

A Multifaceted Mathematical Approach for Complex Systems

Applied mathematics has an important role to play in developing the tools needed for the analysis, simulation, and optimization of complex problems. These efforts require the development of the mathematical foundations for scientific discovery, engineering design, and risk analysis based on a sound integrated approach for the understanding of complex systems. However, maximizing the impact of applied mathematics on these challenges requires a novel perspective on approaching the mathematical enterprise. Previous reports that have surveyed the DOE's research needs in applied mathematics have played a key role in defining research directions with the community. Although these reports have had significant impact, accurately assessing current research needs requires an evaluation of today's challenges against the backdrop of recent advances in applied mathematics and computing. To address these needs, the DOE Applied Mathematics Program sponsored a Workshop for Mathematics for the Analysis, Simulation and Optimization of Complex Systems on September 13-14, 2011. The workshop had approximately 50 participants from both the national labs and academia. The goal of the workshop was to identify new research areas in applied mathematics that will complement and enhance the existing DOE ASCR Applied Mathematics Program efforts that are needed to address problems associated with complex systems. This report describes recommendations from the workshop and subsequent analysis of the workshop findings by the organizing committee.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Department of Energy's Biological and Environmental Research Strategic Data Roadmap for Earth System Science

Rapid advances in experimental, sensor, and computational technologies and techniques are driving exponential growth in the volume, acquisition rate, variety, and complexity of scientific data. This wealth of scientifically meaningful data has tremendous potential to lead to scientific discovery. However, to achieve scientific breakthroughs, these data must be exploitable—they must be analyzed effectively and efficiently and the results shared and communicated easily within the wider Department of Energy’s (DOE’s) Biological and Environmental Research (BER) Climate and Environmental Sciences Division (CESD) community. The explosion in data complexity and scale makes these tasks exceedingly difficult to achieve, particularly given that an increasing number of disciplines are working across techniques, integrating simulation and experimental or observational results (see Table 5 in Appendix 2). Consequently, we need new approaches to data management, analysis, and visualization that provide research teams with easy-to-use and scalable end-to-end solutions. These solutions must facilitate (and where feasible, automate and capture) every stage in the data lifecycle (shown in Figure 1), from collection to management, annotation, sharing, discovery, analysis, and visualization. In addition, the core functionalities are the same across climate science communities, but they require customization to adapt to specific needs and fit into research and analysis workflows. To this end, the mission of CESD’s Data and Informatics Program is to integrate all existing and future distributed CESD data holdings into a seamless and unified environment for the acceleration of Earth system science.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Quantum Simulations of Materials and Nanostructures (Q-SIMAN) (Final Report)

The focus of this SciDAC SAP (Scientific Application) is the development and use of quantum simulations techniques to understand materials and nanostructures at the microscopic level, predict their physical and chemical properties, and eventually design integrated materials with targeted properties. (Here the word ‘materials’ is used in a broad sense and it encompasses different thermodynamic states of matter, including solid, liquids and nanostructures.) Therefore our overarching goal is to enable scientific discoveries in the field of condensed matter and advanced materials through high performance computing.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Results and Analysis of the Infrastructure Request for Information (DE-SOL-0008318)

The Department of Energy (DOE) Office of Nuclear Energy (NE) released a request for information (RFI) (DE-SOL-0008318) for “University, National Laboratory, Industry and International Input on Potential Office of Nuclear Energy Infrastructure Investments” on April 13, 2015. DOE-NE solicited information on five specific types of capabilities as well as any others suggested by the community. The RFI proposal period closed on June 19, 2015. From the 26 responses, 34 individual proposals were extracted. Eighteen were associated with a DOE national laboratory, including Argonne National Laboratory (ANL), Brookhaven National Laboratory (BNL), Idaho National Laboratory (INL), Los Alamos National Laboratory (LANL), Pacific Northwest National Laboratory (PNNL) and Sandia National Laboratory (SNL). Oak Ridge National Laboratory (ORNL) was referenced in a proposal as a proposed capability location, although the proposal did not originate with ORNL. Five US universities submitted proposals (Massachusetts Institute of Technology, Pennsylvania State University, Rensselaer Polytechnic Institute, University of Houston and the University of Michigan). Three industrial/commercial institutions submitted proposals (AREVA NP, Babcock and Wilcox (B&W) and the Electric Power Research Institute (EPRI)). Eight major themes emerged from the submissions as areas needing additional capability or support for existing capabilities. Two submissions supported multiple areas. The major themes are: Advanced Manufacturing (AM), High Performance Computing (HPC), Ion Irradiation with X-Ray Diagnostics (IIX), Ion Irradiation with TEM Visualization (IIT), Radiochemistry Laboratories (RCL), Test Reactors, Neutron Sources and Critical Facilities (RX) , Sample Preparation and Post-Irradiation Examination (PIE) and Thermal-Hydraulics Test Facilities (THF).

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2016

Muon Neutrino Disappearance in NOvA with a Deep Convolutional Neural Network Classifier

The NuMI Off-axis Neutrino Appearance Experiment (NOvA) is designed to study neutrino oscillation in the NuMI (Neutrinos at the Main Injector) beam. NOvA observes neutrino oscillation using two detectors separated by a baseline of 810 km; a 14 kt Far Detector in Ash River, MN and a functionally identical 0.3 kt Near Detector at Fermilab. The experiment aims to provide new measurements of Δm 2 and θ23 and has potential to determine the neutrino mass hierarchy as well as observe CP violation in the neutrino sector. Essential to these analyses is the classification of neutrino interaction events in NOvA detectors. Raw detector output from NOvA is interpretable as a pair of images which provide orthogonal views of particle interactions. A recent advance in the field of computer vision is the advent of convolutional neural networks, which have delivered top results in the latest image recognition contests. This work presents an approach novel to particle physics analysis in which a convolutional neural network is used for classification of particle interactions. The approach has been demonstrated to improve the signal efficiency and purity of the event selection, and thus physics sensitivity. Early NOvA data has been analyzed (2.74×10 20 POT, 14 kt equivalent) to provide new best- fit measurements of sin 2 (θ23) = 0.43 (with a statistically-degenerate compliment near 0.60) and |Δm2 | = 2.48 × 10 -3 eV 2 .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Development and validation of two-phase flow models and critical heat flux prediction for the highly-scalable CFD code NEK-2P

A project is underway to develop, verify and validate an advanced two-phase flow modeling capability for the highly-scalable high-performance CFD code NEK5000[1]. The goal of the project is to develop a new two-phase version of the NEK5000code, named NEK-2P, to simulate the two-phase flow and heat transfer phenomena that occur in a Boiling Water Reactor (BWR) fuel bundle under various operating conditions. The NEK-2P two-phase flow models follow the approach used for the Extended Boiling Framework [2-3] previously developed at Argonne, but include more fundamental physical models of boiling phenomena and advanced numerical algorithms for improved computational accuracy, robustness, and computational speed.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2017

Extreme Environment Materials

Extreme Environment Materials includesRadiation effects on thermal transport, mass transport, and mechanical behavior of materials with applications in nuclear energy Harsh environments – radiation, temperature, chemical Experimentation and evaluation that validates structural materials and computational models for existing and advanced nuclear systems Standards and code development.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Three-Dimensional Flow Analysis Methodology for Assessing Stream Stability and Channel Migration

Increases in the frequency and magnitude of weather events that deviate significantly from average are being observed both globally and in the U.S. Adaptation strategies need to account for and mitigate increased risks to transportation infrastructure that result from more extreme weather. The present study is a part of a project that covers a sensitivity study of the potential impacts of increases in stream flows due to rain events and floods on an active section of the Maple River near Iowa Highway 175 and Danbury, Iowa, which is shown. This study focuses on the use of advanced three-dimensional (3D) computational fluid dynamics (CFD) techniques to enhance the assessment of increased risks to stream stability of a section of the Maple River that may erode into Iowa Highway 175. The methodology developed and presented can be applied to a wide variety of streams and rivers that may face increased risk of migration due to changes in weather patterns and severity of weather events. The Maple River is a laterally active channel flowing through agricultural land that has migrated several hundred feet in recent decades and is currently within approximately 100 feet of the Highway 175 Right-of-Way. In addition to the near-term threat to the highway from the closest river meander, there is also a concern that other river meanders could develop into longer-term threats, especially if increasing intensity or frequency of rain events increase the rate of meander development and channel migration by changing the long-term hydrology of the Maple River.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Research Needs for Uranium-Zirconium- Based Metallic Fuels

The purpose of this report is to summarize the needs and present recommendations related to the future direction for U-Zr-based metallic fuel research (including binary U-Zr and ternary U-Pu-Zr alloys). These needs and recommendations were determined by subject matter experts from various institutions during a two-day workshop held at the University of Florida in November, 2019. During open-floor discussions, the highest priority gaps in our understanding of U-Zr-based fuels were down-selected, and near- and long-term needs that directly impact the implementation of these metallic fuels were identified. The identified near-term needs include investigation of the following phenomena: i) swelling and fission gas release, ii) fuel-cladding chemical interaction, iii) phase evolution/constituent redistribution, and iv) thermal properties of the fuels. The long-term needs are: i) investigation of fuel creep and plasticity and ii) fission product (lanthanide) transport. In addition, there was general agreement that all institutions and subject matter experts would benefit from an open-source metallic fuels database with thermophysical property and microstructural data, along with fuel operation/irradiation history, which should be regularly updated with vetted information from new experimental and computational investigations and used to advance metallic fuels research and development. Finally, we recommend that metallic fuel research should be ongoing and that fuel qualification and fuel optimization should be equally prioritized; research combining experiments with modeling and simulation has the largest potential impact.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Artificial High-Transition Temperature Superconductors

In this work, we have used the well-understood quantum Hall (QH) stripes in high quality two-dimensional electron gases to mimic charge stripes in high transition temperature (Tc) superconductors. The science question we want to address is “Can QH stripes mimic high Tc superconductor stripes and provide a controlled experimental setup to pin-down the role of stripes in high Tc superconductivity?”. We have observed anomalous superconducting transition like behavior in GaAs double quantum well systems (DQWs) when each quantum well (QW) is tuned to the charge stripe states but with different Landau level fillings. Furthermore, we have shown that the transition like behavior is sharper in the DQWs when the two QWs are more strongly coupled. Our results suggest, for the first time, experimental evidence of the paired charge stripes model, which might lead to room-temperature superconductors that have enormously wide applications in computing, energy, and transportation industries. Advancing the science of high transition temperature superconductivity will have a profound impact in advancing energy technologies, ranging from the next generation microchips, new energy transfer grid to public transportation, and thus is important to nation’s energy security and relevant across the landscape of many mission spaces. Sandia has been a leader in materials science research and development. The proposed research takes advantage of Sandia’s state-ofthe-art MBE facilities at the Center for Integrated Nanotechnologies (CINT) and utilizes Sandia’s extensive advanced materials characterization resources. We envision a significant impact on the nation’s energy research and security challenges by investing in this research.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A Scalable Quantum Cryptography Network for Protected Automation Communication (Final Report)

This is the final report for a CEDS-funded project aimed at developing a new quantum technology for securing utility communication networks used to control and monitor electrical grid equipment. Securing these control networks represents a unique challenge as the performance of the security solution has a direct impact on the stability and reliability of the electrical grid. Traditional, software-based solutions - developed for information networks - are not suitable for utility control networks because they introduce latency, require burdensome maintenance and upgrades, are often incompatible with legacy equipment, and introduce operational complexity that reduces grid reliability. Consequently, many U.S. utilities do not use existing solutions and, instead, protect their critical control networks through the careful isolation and obscuration of their networked equipment. With more utilities embracing grid automation, the attack surface that utilities must defend from hackers has grown to an unmanageable size. To address this situation, Qubitekk and its partners proposed and developed a hardware-based solution that can secure critical control networks without negatively impacting grid performance. This new solution is based on quantum key distribution (QKD) techniques that guarantee secure key generation and distribution across a utility control network. Through deployment and field testing of a prototype QKD system, we have shown that this solution delivers long-term network security, is technically feasible to implement and maintain on a utility’s distribution substation network and does not negatively impact grid operations. In addition, the project has identified and solved key challenges associated with generating, transmitting, and measuring coherent photonic quantum states on a real-world fiber optic network. These additional findings are playing a critical role in advancing quantum networks for quantum computing applications. An overview of the QKD prototype development effort, field testing activities and results, and additional findings relevant to emerging quantum networks are presented in this report.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗