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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,009 records · Page 56

Mathematical Model of a Regenerative Fuel Cell for System Optimization

This thesis developed a system-level optimization model of a regenerative fuel cell (RFC) system for long-duration, off-world energy storage applications. Prior RFC design studies have typically been limited to reduced parameter sets and simplified constraints due to computational limitations relative to the number of relevant degrees of freedom. As a result, important nonlinear interactions between subsystems have not been fully captured. This work began to address that gap by developing a higher-fidelity, nonlinear optimization framework that incorporates a broader set of design variables and coupled constraints, enabling a multidimensional model that captures the coupled behavior of RFC subsystems and demonstrates the feasibility of applying optimization to such systems. An expanded system-level optimization approach was established that captures interactions between electrochemical performance, structural requirements, and storage design. This enabled a more comprehensive evaluation of trade-offs than conventional formulations. The model integrates four coupled subsystems: a fuel cell, an electrolyzer, reactant gas, and high-pressure storage tanks, and was formulated to accommodate a wide range of mission parameters, including operational time and required output power. It incorporates constraints on available solar array power, reactant mass balance between production and consumption, and pressure-dependent storage requirements. To enable reliable convergence, the optimization problem was reformulated to reduce dimensionality and improve numerical stability, with subsystem models organized for efficient evaluation. Problem dimensionality was reduced by consolidating lower-level design variables into higher-level representative quantities, and subsystem behavior was evaluated within the optimization loop. A multi-start initialization strategy was employed to mitigate sensitivity to local minima and improve solution quality, while nonlinear relationships were solved using robust numerical methods. The results showed that convergence was achieved across a range of required output power values. Specific energy reached a maximum at a critical mission power level, where the electrolyzer power matched the available solar input and operated near its voltage and current density limits. Beyond this point, further increases in required power resulted in less mass-efficient operation, increasing total system mass and reducing overall performance. The developed model represents an advancement in RFC system-level optimization by enabling analysis of a broader and more tightly coupled design space than previous considerations. While convergence behavior and computational cost remain challenges, the methods introduced improve solvability and allow inclusion of additional design variables with minimal loss of physical fidelity. However, the numerical results should not be interpreted as definitive design recommendations, as the model includes simplifying assumptions and omits several higher-order effects. Future work should extend this framework by incorporating additional subsystems and loss mechanisms, such as thermal management, parasitic power consumption, and reactant losses, to improve fidelity and ensure more representative design conclusions.

Electrochemistry↗

Resilient Networks Minitrack

This minitrack focuses on enhancing the reliability of future electric power infrastructure. Advanced technologies will require sophisticated methods for understanding how they can be incorporated into increasingly complex and dynamic infrastructure. The minitrack is comprised of papers that examine issues of resiliency and secure interoperability of future grid systems, testbeds that will demonstrate the robustness of advanced technologies, and the associated computational and communication challenges associated with operating the power system.

Dagle, Jeffery E.↗

Simulation of the full-core pin-model by JMCT Monte Carlo neutron-photon transport code

Since the large numbers of cells over a million, the tallies over a hundred million and the particle histories over ten billion, the simulation of the full-core pin-by-pin model has become a real challenge for the computers and the computational methods. On the other hand, the basic memory of the model has exceeded the limit of a single CPU, so the spatial domain and data decomposition must be considered. JMCT (J Monte Carlo Transport code) has successful fulfilled the simulation of the full-core pin-by-pin model by the domain decomposition and the nested parallel computation. The k{sub eff} and flux of each cell are obtained. (authors)

97 MATHEMATICS AND COMPUTING↗

Unorthodox Parallelization for Bayesian Quantum State Estimation

Bayesian inference enables informationally efficient quantum state tomography (QST) yet is challenging to scale computationally. We demonstrate a parallelizable Bayesian QST method that, although unorthodox, proves remarkably practical, attaining significant speedups in multiqubit state estimation.

Nguyen, Hanson H. [Arizona State University] (ORCI↗

Crosscut report: Exascale Requirements Reviews, March 9–10, 2017 – Tysons Corner, Virginia. An Office of Science review sponsored by: Advanced Scientific Computing Research, Basic Energy Sciences, Biological and Environmental Research, Fusion Energy Sciences, High Energy Physics, Nuclear Physics

The mission of the U.S. Department of Energy Office of Science (DOE SC) is the delivery of scientific discoveries and major scientific tools to transform our understanding of nature and to advance the energy, economic, and national security missions of the United States. To achieve these goals in today’s world requires investments in not only the traditional scientific endeavors of theory and experiment, but also in computational science and the facilities that support large-scale simulation and data analysis. The Advanced Scientific Computing Research (ASCR) program addresses these challenges in the Office of Science. ASCR’s mission is to discover, develop, and deploy computational and networking capabilities to analyze, model, simulate, and predict complex phenomena important to DOE. ASCR supports research in computational science, three high-performance computing (HPC) facilities — the National Energy Research Scientific Computing Center (NERSC) at Lawrence Berkeley National Laboratory and Leadership Computing Facilities at Argonne (ALCF) and Oak Ridge (OLCF) National Laboratories — and the Energy Sciences Network (ESnet) at Berkeley Lab. ASCR is guided by science needs as it develops research programs, computers, and networks at the leading edge of technologies. As we approach the era of exascale computing, technology changes are creating challenges for science programs in SC for those who need to use high performance computing and data systems effectively. Numerous significant modifications to today’s tools and techniques will be needed to realize the full potential of emerging computing systems and other novel computing architectures. To assess these needs and challenges, ASCR held a series of Exascale Requirements Reviews in 2015–2017, one with each of the six SC program offices,1 and a subsequent Crosscut Review that sought to integrate the findings from each. Participants at the reviews were drawn from the communities of leading domain scientists, experts in computer science and applied mathematics, ASCR facility staff, and DOE program managers in ASCR and the respective program offices. The purpose of these reviews was to identify mission-critical scientific problems within the DOE Office of Science (including experimental facilities) and determine the requirements for the exascale ecosystem that would be needed to address those challenges. The exascale ecosystem includes exascale computing systems, high-end data capabilities, efficient software at scale, libraries, tools, and other capabilities. This effort will contribute to the development of a strategic roadmap for ASCR compute and data facility investments and will help the ASCR Facility Division establish partnerships with Office of Science stakeholders. It will also inform the Office of Science research needs and agenda. The results of the six reviews have been published in reports available on the web at http://exascaleage.org/. This report presents a summary of the individual reports and of common and crosscutting findings, and it identifies opportunities for productive collaborations among the DOE SC program offices.

97 MATHEMATICS AND COMPUTING↗

Preventing Camera Clipping Through Varied Terrain and Other Planetary Objects

Within the scope of computer visualization systems and technologies, camera objects allow users to navigate three-dimensional (3D) scenes much like a person would navigate the real world. As such, when one seeks to model a scene or environment based on real-world laws, the camera must often follow these same conventions. Accomplishing this in the world of computer renderings presents unique challenges for defining space, spatial relations, depth, distance, and height. Therefore, movement for a camera must be specifically designated and processed by the program in order to achieve accurate movement representations. Although this thought process involves each aspect of camera movement, one specific aspect of camera movement is the primary focus of this report: ensuring that the camera does not clip through an object and appear subsurface. This is important to mimic real-world movements because people in the real world would not go beneath the solid-surface terrain unless they intended to do so. By working with numerical definitions, equations, and variables, a computer can relate an object to its existence in space. Thus, such challenges in camera movements with computationally rendered 3D spaces can be mitigated.

Kristie O'Brien↗

Incompressible Navier-Stokes Computations in Aerospace and Beyond

Challenges in applying CFD to real world problems will be discussed using incompressible flow examples. Despite the remarkable progress made in CFD technology during the past two decades, new challenges are ahead of us. Some of these will be discussed in conjunction with the incompressible Navier-Stokes solver development and their applications. Computed examples include wing tip vortex formation and propagation, flow simulation of an advanced rocket pump, and an extension of the similar technology to biofluid analysis and design. Numerical issues dealing with these applications will be discussed both from algorithm development and from application point of view. The material will be printed in a bound volume after the symposium.

Kwak, Dochan↗

Efficient Memory Access with NumPy Global Arrays using Local Memory Access

This paper discusses the work completed working with Global Arrays of data on distributed multi-computer systems and improving their performance. The tasks completed were done at Pacific Northwest National Laboratory in the Science Undergrad Laboratory Internship program in the summer of 2013 for the Data Intensive Computing Group in the Fundamental and Computational Sciences DIrectorate. This work was done on the Global Arrays Toolkit developed by this group. This toolkit is an interface for programmers to more easily create arrays of data on networks of computers. This is useful because scientific computation is often done on large amounts of data sometimes so large that individual computers cannot hold all of it. This data is held in array form and can best be processed on supercomputers which often consist of a network of individual computers doing their computation in parallel. One major challenge for this sort of programming is that operations on arrays on multiple computers is very complex and an interface is needed so that these arrays seem like they are on a single computer. This is what global arrays does. The work done here is to use more efficient operations on that data that requires less copying of data to be completed. This saves a lot of time because copying data on many different computers is time intensive. The way this challenge was solved is when data to be operated on with binary operations are on the same computer, they are not copied when they are accessed. When they are on separate computers, only one set is copied when accessed. This saves time because of less copying done although more data access operations were done.

Daily, Jeffrey A.↗

Tackling the Reproducibility Problem in Systems Research with Declarative Experiment Specifications

Validating experimental results in the field of computer systems is a challenging task, mainly due to the many changes in software and hardware that computational environments go through. Determining if an experiment is reproducible entails two separate tasks: re-executing the experiment and validating the results. Existing reproducibility efforts have focused on the former, envisioning techniques and infrastructures that make it easier to re-execute an experiment. In this work we focus on the latter by analyzing the validation workflow that an experiment re-executioner goes through. We notice that validating results is done on the basis of experiment design and high-level goals, rather than exact quantitative metrics. Based on this insight, we introduce a declarative format for specifying the high-level components of an experiment as well as describing generic, testable conditions that serve as the basis for validation. We present a use case in the area of storage systems to illustrate the usefulness of this approach. We also discuss limitations and potential benefits of using this approach in other areas of experimental systems research.

97 MATHEMATICS AND COMPUTING↗

Scalable metagenomic taxonomy classification using a reference genome database

Motivation: Deep metagenomic sequencing of biological samples has the potential to recover otherwise difficult-to-detect microorganisms and accurately characterize biological samples with limited prior knowledge of sample contents. Existing metagenomic taxonomic classification algorithms, however, do not scale well to analyze large metagenomic datasets, and balancing classification accuracy with computational efficiency presents a fundamental challenge. Results: A method is presented to shift computational costs to an offline computation by creating a taxonomy/genome index that supports scalable metagenomic classification. Scalable performance is demonstrated on real and simulated data to show accurate classification in the presence of novel organisms on samples that include viruses, prokaryotes, fungi and protists. Taxonomic classification of the previously published 150 giga-base Tyrolean Iceman dataset was found to take520 h on a single node 40 core large memory machine and provide new insights on the metagenomic contents of the sample.

59 BASIC BIOLOGICAL SCIENCES↗

CMS resource utilization and limitations on the grid after the first two years of LHC collisions

After years of development, the CMS distributed computing system is now in full operation. The LHC continues to set records for operational performance, and CMS records data at more than 300 Hz. Because of the intensity of the beams, there are multiple proton-proton interactions per beam crossing, leading to ever-larger event sizes and processing times. The CMS computing system has responded admirably to these challenges, but some reoptimization of the computing model has been required to maximize the efficient delivery of data analysis results by the collaboration in the face of increasingly constrained computing resources. We present the current status of the system, describe the recent performance, and discuss the challenges ahead and how CMS intends to meet them.

Bagliesi, Giuseppe↗

Astrobee: The International Space Station Robotic Freeflyer

The Astrobees are free-flying robots that operate inside the International Space Station (ISS) and were launched to the ISS in 2019. Designed as a mobile camera, an astronaut assistant, and a research platform, they have successfully performed hundreds of activities in space supporting dozens of research projects. The robots were designed to overcome multiple challenges unique to the ISS environment, including safety, upgradeability and maintainability, limited mass and computation, and unique localization challenges from lack of gravity and a constantly changing environment. Robots such as Astrobee, have the capacity to become caretakers for future spacecraft, working to monitor and keep systems operating smoothly while crew are away. This talk will give an overview of the Astrobee robots, with an emphasis on Astrobee’s development, robotic software, and its successful use on the ISS.

robotics↗

Constrained GAN-Generated X-Ray CT Data For Self-Supervised And Foundation-Model Segmentation Of Concrete Microstructures

Three-dimensional characterization of materials using X-ray computed tomography (XCT) is challenging due to the complexity of internal structures, noise, and variations in resolution. Traditional computer vision models often struggle to accurately segment these images, particularly in domain-specific applications like materials science. While supervised deep learning approaches have been developed to address the limitations of conventional algorithms, they typically require large amounts of labeled training data and often fail to generalize across different datasets. Self-supervised, few-and zero-shot learning methods have gained prominence in natural image processing and segmentation tasks, but their application to scientific imaging remains limited due to the unique structural complexity, noise, and textural artifacts present in materials science data. In this work, we investigate how domain adaptation, leveraging physics-based and GAN-generated synthetic data, impacts segmentation performance. We introduce a modified Contrastive Unpaired Translation (CUT) model designed to generate realistic labeled data, which can be used for training, pre-training, and fine-tuning segmentation models for real XCT microstructure data. We evaluate the performance of two segmentation approaches: a self-supervised network (SSL-ALPNet) and a foundation model (Segment Anything Model), assessing their improvements when pre-trained and/or fine-tuned on the synthesized data. Our results demonstrate that leveraging synthetic data significantly enhances segmentation performance, particularly in challenging materials science applications.

Ziabari, Amir [ORNL] (ORCID:000000034776457X)↗

Quantum Speedup for Aeroscience and Engineering

Algorithms and hardware for quantum computing (QC) are reaching a critical stage in their development and have the potential to generate a paradigm shift in computing capability across a range of fields. Opportunities are growing for genuine impact of these systems over a timescale of 10-15 years, and there has been significant investment both from government agencies and private industry in its development. However, utilization of quantum phenomena is extraordinarily challenging due to its delicate nature and difficulties in measurement and control. A clear path exists toward demonstrating the advantages of QC over existing high-performance computing for some physics and materials science problems but addressing practical computational challenges in other fields, though promising, is at an early stage of development. Reaching the next level of development will require strategic coordination between physicists, computer & information scientists, mathematicians, and engineers, in order to transition this technology from the laboratory to robust and scalable computations for practical problems, especially those of interest to the aeroscience and engineering community. This community has been relying on high-performance computing heavily and will surely want to be informed of the developments in QC. This survey introduces the background and current state of the art in QC, as well as its perceived opportunities and challenges.

Peyman Givi↗

Neuromorphic Computing – From Materials Research to Systems Architecture Roundtable

Computation in its many forms is the engine that fuels our modern civilization. Modern computation—based on the von Neumann architecture—has allowed, until now, the development of continuous improvements, as predicted by Moore’s law. However, computation using current architectures and materials will inevitably—within the next 10 years—reach a limit because of fundamental scientific reasons. DOE convened a roundtable of experts in neuromorphic computing systems, materials science, and computer science in Washington on October 29-30, 2015 to address the following basic questions: Can brain-like (“neuromorphic”) computing devices based on new material concepts and systems be developed to dramatically outperform conventional CMOS based technology? If so, what are the basic research challenges for materials sicence and computing? The overarching answer that emerged was: The development of novel functional materials and devices incorporated into unique architectures will allow a revolutionary technological leap toward the implementation of a fully “neuromorphic” computer. To address this challenge, the following issues were considered: The main differences between neuromorphic and conventional computing as related to: signaling models, timing/clock, non-volatile memory, architecture, fault tolerance, integrated memory and compute, noise tolerance, analog vs. digital, and in situ learning New neuromorphic architectures needed to: produce lower energy consumption, potential novel nanostructured materials, and enhanced computation Device and materials properties needed to implement functions such as: hysteresis, stability, and fault tolerance Comparisons of different implementations: spin torque, memristors, resistive switching, phase change, and optical schemes for enhanced breakthroughs in performance, cost, fault tolerance, and/or manufacturability.

97 MATHEMATICS AND COMPUTING↗

Low-loss interconnects for modular superconducting quantum processors

Low-loss superconducting aluminium cables and on-chip impedance transformers can be used to link qubit modules and create superconducting quantum computing networks with high-fidelity intermodule state transfer. Scaling is now a key challenge in superconducting quantum computing. One solution is to build modular systems in which smaller-scale quantum modules are individually constructed and calibrated and then assembled into a larger architecture. This, however, requires the development of suitable interconnects. Here we report low-loss interconnects based on pure aluminium coaxial cables and on-chip impedance transformers featuring quality factors of up to 8.1 x 10 5 , which is comparable with the performance of our transmon qubits fabricated on a single-crystal sapphire substrate. We use these interconnects to link five quantum modules with intermodule quantum state transfer and Bell state fidelities of up to 99%. To benchmark the overall performance of the processor, we create maximally entangled, multiqubit Greenberger-Horne-Zeilinger states. The generated intermodule four-qubit Greenberger-Horne-Zeilinger state exhibits 92.0% fidelity. We also entangle up to 12 qubits in a Greenberger-Horne-Zeilinger state with 55.8 ± 1.8% fidelity, which is above the genuine multipartite entanglement threshold of 1/2.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Towards New Metrics for High-Performance Computing Resilience

Ensuring the reliability of applications is becoming an increasingly important challenge as high-performance computing (HPC) systems experience an ever-growing number of faults, errors and failures. While the HPC community has made substantial progress in developing various resilience solutions, it continues to rely on platform-based metrics to quantify application resiliency improvements. The resilience of an HPC application is concerned with the reliability of the application outcome as well as the fault handling efficiency. To understand the scope of impact, effective coverage and performance efficiency of existing and emerging resilience solutions, there is a need for new metrics. In this paper, we develop new ways to quantify resilience that consider both the reliability and the performance characteristics of the solutions from the perspective of HPC applications. As HPC systems continue to evolve in terms of scale and complexity, it is expected that applications will experience various types of faults, errors and failures, which will require applications to apply multiple resilience solutions across the system stack. The proposed metrics are intended to be useful for understanding the combined impact of these solutions on an application's ability to produce correct results and to evaluate their overall impact on an application's performance in the presence of various modes of faults.

Fault Tolerance↗

Computational thermodynamics and its applications

Thermodynamics is a science concerning the state of a system, whether it is stable, metastable or un- stable, when interacting with the surroundings. In this overview, fundamentals of thermodynamics are briefly reviewed through the combination of first and second laws of thermodynamics for open and nonequilibrium systems to demonstrate that the reversible equilibrium and irreversible nonequilibrium thermodynamics can be integrated to enhance the power and utilities of thermodynamics. The recent progresses in computational thermodynamics, the remaining challenges, and potential impacts in broad scientific fields are discussed here. It is shown that computational thermodynamics enables the modeling of thermodynamics of a state as a function of both external and internal variables and quantitative calculations of a broad range of properties of a multicomponent system in terms of first and second derivatives of energy, including not only equilibrium states when there are no driving forces for any internal processes and but also non-equilibrium states with driving forces for internal processes. Consequently, external constraints such as fixed strain and internal degree of freedoms such as ordering and defects can be described in a coherent framework and applied to materials design. Furthermore, two important but largely overlooked aspects in thermodynamics will be discussed, i.e. the rigorous application of statistical thermodynamics with the probability of configurations and their contributions to system properties, and the applications of second derivatives of energy with respect to either two extensive variables or two potentials or a mixture of them in terms of understanding and predicting emergent behaviors, critical phenomena, kinetic coefficients, and mechanical properties.

36 MATERIALS SCIENCE↗