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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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Electric grids around the world are undergoing rapid structural and operational change, making it more important than ever to understand evolving risks and improve grid resilience and security against natural and human disruptions. Through tailored technical assistance, NREL is working with partners to support the secure and resilient deployment of energy systems and address grid integration challenges.
The focus of the HPCC Earth and Space Sciences (ESS) Project is capability computing - pushing highly scalable computing testbeds to their performance limits. The drivers of this focus are the Grand Challenge problems in Earth and space science: those that could not be addressed in a capacity computing environment where large jobs must continually compete for resources. These Grand Challenge codes require a high degree of communication, large memory, and very large I/O (throughout the duration of the processing, not just in loading initial conditions and saving final results). This set of parameters led to the selection of an SGI/Cray T3E as the current ESS Computing Testbed. The T3E at the Goddard Space Flight Center is a unique computational resource within NASA. As such, it must be managed to effectively support the diverse research efforts across the NASA research community yet still enable the ESS Grand Challenge Investigator teams to achieve their performance milestones, for which the system was intended. To date, all Grand Challenge Investigator teams have achieved the 10 GFLOPS milestone, eight of nine have achieved the 50 GFLOPS milestone, and three have achieved the 100 GFLOPS milestone. In addition, many technical papers have been published highlighting results achieved on the NASA T3E, including some at this Workshop. The successes enabled by the NASA T3E computing environment are best illustrated by the 512 PE upgrade funded by the NASA Earth Science Enterprise earlier this year. Never before has an HPCC computing testbed been so well received by the general NASA science community that it was deemed critical to the success of a core NASA science effort. NASA looks forward to many more success stories before the conclusion of the NASA-SGI/Cray cooperative agreement in June 1999.
Cyber-physical systems (CPS) are engineered systems that rely on the smooth integration of computational algorithms and physical elements. This integration presents new challenges for verifying that systems will behave as expected. The goal of this presentation is to present current challenges and potential solutions for the formal verification of cyber-physical systems. For cyber systems, formal methods refer to systematically rigorous mathematical techniques employed in the specification, development, analysis, and verification of both software and hardware systems. Recent advancements in computer science have yielded sophisticated tools specifically designed to address challenges associated with formal methods in complex systems. These tools leverage various foundational concepts such as logic, formal languages, program semantics, type systems, type theory, and automata theory. A notable achievement in the application of formal methods is the seL4 microkernel, claimed to be the first general-purpose operating-system kernel to be verified. Its proof implies the absence of bugs and guarantees that the kernel meets specifications. For physical systems, dynamic and control theory has a history of using rigorous analytic techniques to prove functional correctness. Lyapunov, optimal, classical, modern, and robust control theories all provide rigorous mathematical methods both to analyze system performance and to design controller that can be guaranteed to meet certain objectives. Recent computational techniques like level set theory and reachability analysis provide assertions that a system's state will avoid unsafe regions. Even though success has been independently achieved for cyber systems and physical systems, the integration of such systems creates new challenges. In particular, there is an obvious discrepancy between finite-state machines and infinite-state systems, resulting in different approaches for modeling and analyzing these system. While it is possible to simulate hybrid systems, this provides only a demonstration of a performance and not proof. For hybrid systems, current formal methods and system analysis approaches typically require a workarounds to work on hybrid systems like CPS. This paper will outline the state of the art and limits of current practice for formally verifying CPS and will identify possible research directions that require attention.
High-energy physics (HEP) experiments have developed millions of lines of code over decades that are optimized to run on traditional x86 CPU systems. However, we are seeing a rapidly increasing fraction of floating point computing power in leadership-class computing facilities and traditional data centers coming from new accelerator architectures, such as GPUs. HEP experiments are now faced with the untenable prospect of rewriting millions of lines of x86 CPU code, for the increasingly dominant architectures found in these computational accelerators. This task is made more challenging by the architecture-specific languages and APIs promoted by manufacturers such as NVIDIA, Intel and AMD. Producing multiple, architecture-specific implementations is not a viable scenario, given the available person power and code maintenance issues. The Portable Parallelization Strategies team of the HEP Center for Computational Excellence is investigating the use of Kokkos, SYCL, OpenMP, std::execution::parallel and alpaka as potential portability solutions that promise to execute on multiple architectures from the same source code, using representative use cases from major HEP experiments, including the DUNE experiment of the Long Baseline Neutrino Facility, and the ATLAS and CMS experiments of the Large Hadron Collider. This cross-cutting evaluation of portability solutions using real applications will help inform and guide the HEP community when choosing their software and hardware suites for the next generation of experimental frameworks. We present the outcomes of our studies, including performance metrics, porting challenges, API evaluations, and build system integration.
The design of a new steel with specific properties is always challenging owing to the complex interactions of many variables. In this work, this challenge is dealt with by combining metallurgical principles with computational thermodynamics and kinetics to design a novel steel composition suitable for thermomechanical processing and induction heat treatment to achieve a hardness level in excess of 600 HV with the potential for good fracture toughness. CALPHAD-based packages for the thermodynamics and kinetics of phase transformations and diffusion, namely Thermo-Calc{sup ®} and JMatPro{sup ®}, have been combined with an interdendritic segregation tool (IDS) to optimize the contents of chromium, molybdenum and niobium in a proposed medium-carbon low-manganese steel composition. Important factors taken into account in the modeling and optimization were hardenability and as-quenched hardness, grain refinement and alloying cost. For further investigations and verification, the designed composition, i.e., in wt.% 0.40C, 0.20Si, 0.25Mn, 0.90Cr, 0.50Mo, was cast with two nominal levels of Nb: 0 and 0.012 wt.%. The results showed that an addition of Nb decreases the austenite grain size during casting and after slab reheating prior to hot rolling. Validation experiments showed that the predicted properties, i.e., hardness, hardenability and level of segregation, for the designed composition were realistic. It is also demonstrated that the applied procedure could be useful in reducing the number of experiments required for developing compositions for other new steels.
Prediction of flow, transport, and deformation in fractured and porous media is critical to improving our scientific understanding of coupled thermal-hydrological-mechanical processes related to subsurface energy storage and recovery, nonproliferation, and nuclear waste storage. Especially, earth rock response to changes in pressure and stress has remained a critically challenging task. In this work, we advance computational capabilities for coupled processes in fractured and porous media using Sandia Sierra Multiphysics software through verification and validation problems such as poro-elasticity, elasto-plasticity and thermo-poroelasticity. We apply Sierra software for geologic carbon storage, fluid injection/extraction, and enhanced geothermal systems. We also significantly improve machine learning approaches through latent space and self-supervised learning. Additionally, we develop new experimental technique for evaluating dynamics of compacted soils at an intermediate scale. Overall, this project will enable us to systematically measure and control the earth system response to changes in stress and pressure due to subsurface energy activities.
The rising number of applications of machine learning and computational statistics in fusion energy research requires flexibility in adopting a growing variety of tools. The Computational Physics School for Fusion Research (CPS-FR) aims at providing young researchers with critical skill sets to deal with modern fusion energy research challenges. The School aims at covering essentials of: Computational Statistics, Machine Learning, Deep Learning and optimization methods, Parallel Programming and HPC. As the first edition of the CPS-FR just concluded, this report highlights its main results and summarizes its contents.
Abstract The challenge of targeting RNA with small molecules necessitates a better understanding of RNA–ligand interaction mechanisms. However, the dynamic nature of nucleic acids, their ligand‐induced stabilization, and how conformational changes influence gene expression pose significant difficulties for experimental investigation. This work employs a combination of computational and experimental methods to address these challenges. By integrating structure‐informed design, crystallography, and machine learning‐augmented all‐atom molecular dynamics simulations (MD), we synthesized, biophysically and biochemically characterized, and studied the dissociation of a library of small molecule activators of the 5‐aminoimidazole–4–carboxamide ribonucleotide triphosphate (ZTP) riboswitch, a ligand‐binding RNA motif that regulates bacterial gene expression. We uncovered key interaction mechanisms, revealing valuable insights into the role of ligand binding kinetics on riboswitch activation. Further, we established that ligand on‐rates determine activation potency as opposed to binding affinity and elucidated RNA structural differences, which provide mechanistic insights into the interplay of RNA structure on riboswitch activation.
The Fermi National Accelerator Laboratory (FNAL) is facing the challenge of providing scientific data access and grid submission to scientific collaborations that span the globe but are hosted at FNAL. Users in these collaborations are currently required to register as an FNAL user and obtain FNAL credentials to access grid resources to perform their scientific computations. These requirements burden researchers with managing additional authentication credentials, and put additional load on FNAL for managing user identities. Our design integrates the existing InCommon federated identity infrastructure, CILogon Basic CA, and MyProxy with the FNAL grid submission system to provide secure access for users from diverse experiments and collab orations without requiring each user to have authentication credentials from FNAL. The design automates the handling of certificates so users do not need to manage them manually. Although the initial implementation is for FNAL's grid submission system, the design and the core of the implementation are general and could be applied to other distributed computing systems.
Purpose: Reconstruction of x-ray computed tomography (CT) data remains a mathematically challenging problem in medical imaging. Complementing the standard analytical reconstruction methods, sparse regularization is growing in importance, as it allows inclusion of prior knowledge. The paper presents a method for sparse regularization based on the curvelet frame for the application to iterative reconstruction in x-ray computed tomography. Methods: In this work, the authors present an iterative reconstruction approach based on the alternating direction method of multipliers using curvelet sparse regularization. Results: Evaluation of the method is performed on a specifically crafted numerical phantom dataset to highlight the method’s strengths. Additional evaluation is performed on two real datasets from commercial scanners with different noise characteristics, a clinical bone sample acquired in a micro-CT and a human abdomen scanned in a diagnostic CT. The results clearly illustrate that curvelet sparse regularization has characteristic strengths. In particular, it improves the restoration and resolution of highly directional, high contrast features with smooth contrast variations. The authors also compare this approach to the popular technique of total variation and to traditional filtered backprojection. Conclusions: The authors conclude that curvelet sparse regularization is able to improve reconstruction quality by reducing noise while preserving highly directional features.
The development of digital technologies is penetrating all areas of energy revolution. Based on the in-depth integration of advanced digital technologies, distribution networks are gradually transforming into digital distribution networks (DDNs) with tremendous changes from the structure to the operation mode. DDNs is the digitalized appearance of the physical distribution network, in which ubiquitous connections and massive data are the basic characteristics (Huo et al., 2022). It is an important task to utilize the massive data and propose novel operation modes to construct more efficient and intelligent distribution networks (Jian et al., 2022). Among the advanced digital technologies in DDNs, edge computing has received wide attention (Zhao et al., 2022). It has superior performance in local sensing and intelligent computation, which can effectively relieve huge communication pressure. However, the limited computing resources and the complex computing tasks at the edge side significantly challenge the collaboration of distribution network regulation and advanced digital technologies (Hu et al., 2022). It is necessary to find out proper methods to utilize advanced digital technology to construct DDNs. This Research Topic is organized to introduce the recent progress in the construction, operation and advanced computational methods for DDNs. Finally, seven papers have been accepted, which can be sorted into the following three categories: 1) Evolution and technical features of DDNs, 2) Intelligent operation control of DDNs, 3) Advanced simulation for large-scale DDNs. The three sections below respectively introduce the major research and contributions of the papers covered in each category.
Moving Target (MT) environments for computer systems provide security through diversity by changing various system properties that are explicitly defined in the computer configuration. Temporal diversity can be achieved by making periodic configuration changes; however in an infrastructure of multiple similarly purposed computers diversity must also be spatial, ensuring multiple computers do not simultaneously share the same configuration and potential vulnerabilities. Given the number of possible changes and their potential interdependencies discovering computer configurations that are secure, functional, and diverse is challenging. This paper describes how a Genetic Algorithm (GA) can be employed to find temporally and spatially diverse secure computer configurations. In the proposed approach a computer configuration is modeled as a chromosome, where an individual configuration setting is a trait or allele. The GA operates by combining multiple chromosomes (configurations) which are tested for feasibility and ranked based on performance which will be measured as resistance to attack. The result of successive iterations of the GA are secure configurations that are diverse due to the crossover and mutation processes. Simulations results will demonstrate this approach can provide at MT environment for a large infrastructure of similarly purposed computers by discovering temporally and spatially diverse secure configurations.
Tremendous excitement exists among quantum computing enthusiasts as we witness the rapid evolution of quantum computing devices toward early practical implementation. Importantly, algorithm developments suggest that qubit devices have the potential to solve quantum many-body and quantum field theory problems of relevance to various research directions within the Department of Energy Office of Science and National Science Foundation. While exascale platforms represent the current horizon of excellence in computing, quantum computing provides the technology that lies beyond this horizon and opens the door to new vistas of theoretical endeavor. During a recent workshop at the Institute for Nuclear Theory, a group of 39 scientists from academia, government, national laboratories, and industry gathered to discuss the future of quantum computing for nuclear physics. Researchers described the basic scientific challenges in quantum chromodynamics and quantum many-body problems that could be addressed utilizing the power of quantum computing in the future. The group also discussed mechanisms for developing quantum-computing algorithms specifically for nuclear physics applications. This White Paper provides a synopsis of the workshop discussions, and suggests possible activities that might be supported as part of a vibrant pilot program of nuclear physics research in this area.
In September 2024, the US Department of Energy’s Advanced Scientific Computing Research pro gram convened a Workshop on Energy-Efficient Computing for Science to address the critical research challenges and opportunities in this field. The workshop brought together experts from academia, government, and industry to explore innovative approaches to improve energy efficiency across the computing stack over the next two decades. Participants identified five priority research directions (PRDs) that emphasize the need for a holistic approach.
This presentation is a tutorial on getting started with cloud computing for the purposes of Earth Observation datasets. We first discuss some of the main advantages that cloud computing can provide for the Earth scientist: copious processing power, immense and affordable data storage, and rapid startup time. We also talk about some of the challenges of getting the most out of cloud computing: re-organizing the way data are analyzed, handling node failures and attending.
NASA's development of new concepts for the Crew Exploration Vehicle Orion presents many similar challenges to those worked in the sixties during the Apollo program. However, with improved modeling capabilities, new challenges arise. For example, the use of the commercial code LS-DYNA, although widely used and accepted in the technical community, often involves high-dimensional, time consuming, and computationally intensive simulations. The challenge is to capture what is learned from a limited number of LS-DYNA simulations to develop models that allow users to conduct interpolation of solutions at a fraction of the computational time. This paper presents a description of the LS-DYNA model, a brief summary of the response surface techniques, the analysis of variance approach used in the sensitivity studies, equations used to estimate impact parameters, results showing conditions that might cause injuries, and concluding remarks.
The current paper discusses aerodynamic exhaust nozzle technology challenges for aircraft and space propulsion systems. Technology advances in computational and experimental methods have led to more accurate design and analysis tools, but many major challenges continue to exist in nozzle performance, jet noise and weight reduction. New generations of aircraft and space vehicle concepts dictate that exhaust nozzles have optimum performance, low weight and acceptable noise signatures. Numerous innovative nozzle concepts have been proposed for advanced subsonic, supersonic and hypersonic vehicle configurations such as ejector, mixer-ejector, plug, single expansion ramp, altitude compensating, lobed and chevron nozzles. This paper will discuss the technology barriers that exist for exhaust nozzles as well as current research efforts in place to address the barriers.
In February of 2025 a joint ASCR/BER workshop was held to identify key transformational research directions for understanding biology using artificial intelligence (AI), digital twins and high-performance (HPC) computational methods to facilitate scientific discovery and innovation in support of the Department of Energy mission. AI technologies offer exciting new groundbreaking methods to analyze large volumes of complex biological data, thereby greatly accelerating the ability to understand, predict, and design biological processes for beneficial purposes. In the laboratory, the bridging of AI-enabled automated experimental technologies, HPC and digital twins will provide potent tools for researchers to explore the fundamental nature of biology and harness its inherent metabolic potential for a variety of beneficial purposes. The focus of this workshop was on how high-performance computational methods can impact this objective by exploring digital twins, foundational models, and data-driven approaches with applications to advance automated laboratory experiments, modeling of complex living systems and engineering new functions into plants and microbial systems relevant to DOE mission. Workshop attendees with expertise in plant science, microbiology, mathematics, computer science, and AI assessed the current state of the science, trends, and AI challenges at the interface of plant and microbial systems biology and computational science to identify opportunities for high-impact research. This collaborative effort capitalized on ASCR's advancements in applied mathematics, computer science, and Exascale systems, and BER's expertise in basic genomics-enabled research on DOE relevant plant and microbial systems. The workshop culminated in four key priority research directions to guide future research and development within DOE Office of Science programs.