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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Cellulose nanofibrils and nanocrystals in confined flow: Single-particle dynamics to collective alignment revealed through scanning small-angle x-ray scattering and numerical simulations

Nanostructured materials made through flow-assisted assembly of proteinaceous or polymeric nanosized fibrillar building blocks are promising contenders for a family of high-performance biocompatible materials in a wide variety of applications. Optimization of these processes relies on improving our knowledge of the physical mechanisms from nano- to macroscale and especially understanding the alignment of elongated nanoparticles in flows. Here, we study the full projected orientation distributions of cellulose nanocrystals (CNCs) and nanofibrils (CNFs) in confined flow using scanning microbeam SAXS. For CNCs, we further compare with a simulated system of dilute Brownian ellipsoids, which agrees well at dilute concentrations. However, increasing CNC concentration to a semidilute regime results in locally arranged domains called tactoids, which aid in aligning the CNC at low shear rates, but limit alignment at higher rates. Similarly, shear alignment of CNF at semidilute conditions is also limited owing to probable bundle or flock formation of the highly entangled nanofibrils. Finally, this work provides a quantitative comparison of full projected orientation distributions of elongated nanoparticles in confined flow and provides an important stepping stone towards predicting and controlling processes to create nanostructured materials on an industrial scale.

36 MATERIALS SCIENCE↗
DOE OSTI2025

The Persistent Challenge of Data Locality in the Post-Exascale Era

The era of exascale computing, exemplified by systems like Frontier achieving exaflop-level performance, marks a milestone. However, the quest for sheer compute power leads to strong imbalance in system design. Hence, scaling advancements in memory, network bandwidth, and storage are also necessary and pose challenges, with a crucial need to address data locality issues. This article underscores the fundamental importance of data locality as a key abstraction for optimizing application performance. Despite notable software solutions, the growing complexity of parallelism and memory hierarchy demands performance-portable data locality solutions across diverse computing platforms. Additionally, the article revisits data locality aspects, covering hardware considerations, application perspectives, software stack abstractions, and tool support. It concludes with insights into data locality challenges and opportunities, emphasizing the ongoing significance of collaborative research for progress in this critical issue.

Unat, Didem [Koc University, Istanbul (Turkey)] (O↗
DOE OSTI2018

Simulating the weak death of the neutron in a femtoscale universe with near-Exascale computing

The fundamental particle theory called Quantum Chromodynamics (QCD) dictates everything about protons and neutrons, from their intrinsic properties to interactions that bind them into atomic nuclei. Quantities that cannot be fully resolved through experiment, such as the neutron lifetime (whose precise value is important for the existence of light-atomic elements that make the sun shine and life possible), may be understood through numerical solutions to QCD. We directly solve QCD using Lattice Gauge Theory and calculate nuclear observables such as neutron lifetime. We have developed an improved algorithm that exponentially decreases the time-tosolution and applied it on the new CORAL supercomputers, Sierra and Summit. We use run-time autotuning to distribute GPU resources, achieving 20% performance at low node count. We also developed optimal application mapping through a job manager, which allows CPU and GPU jobs to be interleaved, yielding 15% of peak performance when deployed across large fractions of CORAL.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

KKT Preconditioners for PDE-Constrained Optimization with the Helmholtz Equation

This paper considers preconditioners for the linear systems that arise from optimal control and inverse problems involving the Helmholtz equation. Specifically, we explore an all-at-once approach. The main contribution centers on the analysis of two block preconditioners. Variations of these preconditioners have been proposed and analyzed in prior works for optimal control problems where the underlying partial differential equation is a Laplace-like operator. In this paper, we extend some of the prior convergence results to Helmholtz-based optimization applications. Our analysis examines situations where control variables and observations are restricted to subregions of the computational domain. We prove that solver convergence rates do not deteriorate as the mesh is refined or as the wavenumber increases. More specifically, for one of the preconditioners we prove accelerated convergence as the wavenumber increases. Additionally, in situations where the control and observation subregions are disjoint, we observe that solver convergence rates have a weak dependence on the regularization parameter. We give a partial analysis of this behavior. We illustrate the performance of the preconditioners on control problems motivated by acoustic testing.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

QASMBench: A Low-Level Quantum Benchmark Suite for NISQ Evaluation and Simulation

The rapid development of quantum computing (QC) in the NISQ era urgently demands a low-level benchmark suite and insightful evaluation metrics for characterizing the properties of prototype NISQ devices, the efficiency of QC programming compilers, schedulers and assemblers, and the capability of quantum system simulators in a classical computer. In this work, we fill this gap by proposing a low-level, easy-to-use benchmark suite called QASMBench based on the OpenQASM assembly representation. It consolidates commonly used quantum routines and kernels from a variety of domains including chemistry, simulation, linear algebra, searching, optimization, arithmetic, machine learning, fault tolerance, cryptography, and so on, trading-off between generality and usability. To analyze these kernels in terms of NISQ device execution, in addition to circuit width and depth, we propose four circuit metrics including gate density, retention lifespan, measurement density, and entanglement variance, to extract more insights about the execution efficiency, the susceptibility to NISQ error, and the potential gain from machine-specific optimizations. Applications in QASMBench can be launched and verified on several NISQ platforms, including IBM-Q, Rigetti, IonQ and Quantinuum. For evaluation, we measure the execution fidelity of a subset of QASMBench applications on 12 IBM-Q machines through density matrix state tomography, comprising 25K circuit evaluations. In addition we also compare the fidelity of executions among the IBM-Q machines, the IonQ QPU and the Rigetti Aspen M-1 system.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Pyomo v6.2

SAND2022-4010 O Pyomo supports the formulation and analysis of mathematical models for complex optimization applications. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Woodruff, David↗
DOE OSTI2025

Maskman

SAND2025-04369O Maskman is a user-friendly tool designed to create hex masks, which are essential for optimizing application performance in high-performance computing environments. By converting a list of integers into binary and then hex masks, Maskman simplifies the process of setting application affinity. This ensures that software runs efficiently on specific nodes within a computing cluster. Ideal for researchers and developers, Maskman streamlines the preparation of inputs for HPC schedulers, enhancing resource management and improving overall system performance. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Pase, Douglas [Sandia National Lab. (SNL-CA), Live↗
DOE OSTI2022

Modifications to Sandia's MDT and WNTR tools for ERMA

ERMA is leveraging Sandia’s Microgrid Design Toolkit (MDT) [1] and adding significant new features to it. Development of the MDT was primarily funded by the Department of Energy, Office of Electricity Microgrid Program with some significant support coming from the U.S. Marine Corps. The MDT is a software program that runs on a Microsoft Windows PC. It is an amalgamation of several other software capabilities developed at Sandia and subsequently specialized for the purpose of microgrid design. The software capabilities include the Technology Management Optimization (TMO) application for optimal trade-space exploration, the Microgrid Performance and Reliability Model (PRM) for simulation of microgrid operations, and the Microgrid Sizing Capability (MSC) for preliminary sizing studies of distributed energy resources in a microgrid.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Voucher Opportunity 5-15: Independent Assessment of Monitoring, Reporting, and Verification (MRV) Technologies and Practices for Enhanced Rock Weathering (CRADA 718) Abstract

Development of robust, transparent, and precise monitoring, reporting, and verification (MRV) technologies and practices is critical for carbon dioxide removal (CDR) project developers to comply with regulatory and permitting requirements, voluntary carbon market (VCM) protocols, and to ensure safety while reducing environmental impacts. Enhanced rock weathering (ERW)-based CDR technologies focus on removing atmospheric carbon through conversion into thermodynamically stable solid or aqueous carbonate forms for permanent storage (i.e., mineralization). This highly durable form of CDR enhances naturally occurring silicate rock weathering cycles by optimizing application of finely-ground silicate rock particles (i.e., from basalt) on terrestrial agricultural lands to accelerate natural silicate rock weathering and mineralization. Enhanced rock weathering may also provide improved crop yields and enhance soil health. A critical aspect for commercialization of these technologies is the development of MRV to quantify the net removal and durable storage of atmospheric CO 2 . For ERW systems, it is essential to accurately characterize the mineral feedstock selected for application to establish the baseline geochemical composition, mineral dissolution rates, and carbon removal potential of the feedstocks to estimate overall net removal. Given the difficulty with conducting MRV for ERW in diverse soil/environment types, over large application areas, and due to complex chemical reaction networks, this project will accelerate understanding towards consensus on best practices for MRV. The overall objectives of the proposed voucher project are to: 1) Characterize and analyze feedstock(s) intended for ERW field application by Lithos Carbon (“Voucher Recipient”/ “CRADA Participant”) to determine overall mineralization potential; 2) Facilitate knowledge transfer and documentation of experimental protocols, instrumentation, and other relevant best practices; and 3) Support the Voucher Recipient’s broader technology commercialization and ERW Research Facility development plans. This work will align with the Voucher Recipient’s MRV plans for field sites and build upon complementary efforts conducted by PNNL on mineralization MRV.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Performance Evaluation of LPBF Manufactured 316H Components

This work represents the continuation of a benchmark study that includes modeling, fabrication and characterization as demonstration to support industry’s adoption of advanced manufacturing processes in a variety of structures. This comprehensive study investigated the feasibility of using additive manufacturing (AM) technologies, specifically Laser Powder Direct Energy Deposition (LP-DED) and Laser Powder Bed Fusion (LPBF), to produce complex nuclear microreactor components using 316H stainless steel. The research focused on manufacturing an expanded elbow pipe component with transitioning sections, which are traditionally difficult and costly to produce through conventional manufacturing methods. The overall study’s primary objectives are therefore demonstrating AM viability for nuclear applications, optimizing process parameters, developing comprehensive material characterization protocols, validating computational modeling approaches, and establishing manufacturing guidelines for complex geometries. Although the initial work included the phased approach of cubical, upscaled cylindrical components, it is to enable to obtain more knowledge for the printing of the expanded elbow structure. The project achieved significant progress in process development by successfully optimizing LP-DED parameters to achieve 99.16-99.97% relative density in 316H stainless steel components. Through systematic evaluation of sixteen cube samples with varied laser powers (400-700W) and scan speeds (600-900 mm/min), optimal processing windows were identified at 500-550W with 600-700 mm/min or 650-700W with 650-900 mm/min scan speeds. The DED manufactured 316H demonstrated mechanical properties comparable or superior to wrought materials, with Young's modulus ranging from 153-208 GPa and controlled microstructural characteristics including greater than 95% face-centered cubic (FCC) phases and engineered cellular structures with sizes between 3.23-6.17 µm.

36 MATERIALS SCIENCE↗
NASA NTRS1970

Constant directions of the Riccati equation

A constant direction of the Riccati equation associated with a class of singular discrete-time optimization problems is defined. The set of constant directions is completely characterized using a control viewpoint. Constant directions are used to reduce the computational complexity of the optimal system. Application to optimal filtering in colored noise is given.

Rappaport, D.↗
NASA NTRS1983

Evaluation of fuel additives for reduction of material imcompatibilities in methanol-gasoline blends

Screening tests determined the efficacy of six commercially available additives as modifiers of methanol's corrosivity toward metals and its weakening of tensile properties of nonmetals in automotive fuel systems. From the screening phase, three additives which seemed to protect some of the metals were tested in higher concentrations and binary combinations in search of optimal application conditions. Results indicate that two of the additives have protective properties and combining them increases the protection of the metals corroded by methanol-gasoline blends. Half of the metals in the tests were not corroded. Testing at recommended concentrations and then at higher concentrations and in combinations shows that the additives would have no protective or harmful effects on the nonmetals. Two additives emerged as candidates for application to the protection of metals in automotive methanol-gasoline fuel systems. The additives tested were assigned letter codes to protect their proprietary nature.

Rodriguez, C. F.↗
NASA NTRS1984

The human role in space. Volume 3: Generalizations on human roles in space

The human role in space was studied. The role and the degree of direct involvement of humans that will be required in future space missions, was investigated. Valid criteria for allocating functional activities between humans and machines were established. The technology requirements, ecnomics, and benefits of the human presence in space were examined. Factors which affect crew productivity include: internal architecture; crew support; crew activities; LVA systems; IVA/EVA interfaces; and remote systems management. The accomplished work is reported and the data and analyses from which the study results are derived are included. The results provide information and guidelines to enable NASA program managers and decision makers to establish, early in the design process, the most cost effective design approach for future space programs, through the optimal application of unique human skills and capabilities in space.

Source record↗
NASA NTRS1986

Two Programs for Supersonic Wing Design and Analysis

COREL and W12SC3 useful in aerodynamic design and analysis of wings for supersonic speeds. COREL (Conical Relaxation) program solves nonlinear full potential equation for spanwise section of wing in crossflow plane, and option exists to correct result for nonconical geometry. W12SC3 applies lineartheory panel methods to compute solutions for wing/body configuration. Programs restricted to supersonic flows and useful for many design, analysis, and optimization applications. COREL and W12SC3 written in FORTRAN IV for batch execution.

Mason, W. H.↗
NASA NTRS1986

Simulator for multilevel optimization research

A computer program designed to simulate and improve multilevel optimization techniques is described. By using simple analytic functions to represent complex engineering analyses, the simulator can generate and test a large variety of multilevel decomposition strategies in a relatively short time. This type of research is an essential step toward routine optimization of large aerospace systems. The paper discusses the types of optimization problems handled by the simulator and gives input and output listings and plots for a sample problem. It also describes multilevel implementation techniques which have value beyond the present computer program. Thus, this document serves as a user's manual for the simulator and as a guide for building future multilevel optimization applications.

Padula, S. L.↗
NASA NTRS1986

Efficient identification of critical stresses in structures subject to dynamic loads

Optimum structural design problems generally employ constraints which are parametric in terms of space and time variables. A parametric constraint may be replaced by equivalent critical point constraints at its local minima for optimization applications. In complex structures, accurate identification of such critical points is computationally expensive due to the cost of finite element analyses. Three techniques are described for efficiently and accurately identifying critical points for space- and time-dependent parametric constraints. An adaptive search technique and a spline interpolation technique are developed for exactly known response. A least squares spline approximation is suggested for noisy behavior. A helicopter tail-boom structure subjected to transient loading is used as an example to demonstrate the techniques described. All three techniques are shown to be computationally efficient for critical point identification and the least squares approximation also removes noise from the data. The case of multiple constraints per element is shown to be particularly suited to the use of spline techniques.

Haftka, R. T.↗