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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
NASA NTRS2003

Search-based optimization

The problem of determining the minimum cost hypothetical ancestral sequences for a given cladogram is known to be NP-complete (Wang and Jiang, 1994). Traditionally, point estimations of hypothetical ancestral sequences have been used to gain heuristic, upper bounds on cladogram cost. These include procedures with such diverse approaches as non-additive optimization of multiple sequence alignment, direct optimization (Wheeler, 1996), and fixed-state character optimization (Wheeler, 1999). A method is proposed here which, by extending fixed-state character optimization, replaces the estimation process with a search. This form of optimization examines a diversity of potential state solutions for cost-efficient hypothetical ancestral sequences and can result in greatly more parsimonious cladograms. Additionally, such an approach can be applied to other NP-complete phylogenetic optimization problems such as genomic break-point analysis. c2003 The Willi Hennig Society. Published by Elsevier Science (USA). All rights reserved.

Non-NASA Center↗
NASA NTRS2005

Computing the Thermodynamic State of a Cryogenic Fluid

The Cryogenic Tank Analysis Program (CTAP) predicts the time-varying thermodynamic state of a cryogenic fluid in a tank or a Dewar flask. CTAP is designed to be compatible with EASY5x, which is a commercial software package that can be used to simulate a variety of processes and equipment systems. The mathematical model implemented in CTAP is a first-order differential equation for the pressure as a function of time.

Willen, G. Scott↗
NASA NTRS2007

Designing Rolling-Element Bearings

Bearing Analysis Tool (BAT) is a computer program for designing rolling-element bearings for cryogenic turbomachines. BAT provides a graphical user interface (GUI) that guides the entry of data to develop mathematical models of bearings. The GUI breaks model data into logical subsets that are entered through logic-driven input screens. The software generates a threedimensional graphical model of a bearing as the data are entered. Most dataentry errors become immediately obvious in the graphical model. BAT provides for storage of all the data on a shaft/bearing system, enabling the creation of a library of proven designs. Data from the library can be transferred to subsequent projects by use of simple cut-and-paste routines. BAT includes a library of temperature- dependent cryogenic bearing-material properties for use in the mathematical models. BAT implements algorithms that (1) enable the user to select combinations of design and/or operating-condition parameters, and then (2) automatically optimize the design by performing trade studies over all of the parameter combinations. This feature enables optimization over a large trade space in a fraction of the time taken when using prior bearingmodel software.

Moore, James D., Jr.↗
DOE OSTI2020

SHARP-Net: Platform for Self-Healing and Attack Resilient PMU Networks

Synchrophasor technology plays a pivotal role in developing the next generation of wide-area monitoring, protection, and control in the smart grid environment. As technology and communications infrastructures evolve, however, so do the attack surfaces in the synchrophasor network that can be exploited by advanced persistent threat (APT) actors to affect power system stability and reliability. In this paper, we propose a novel platform for developing a self-healing and attack-resilient PMU network (SHARP-Net) by instituting a state-of-the-art intrusion detection system (IDS) with an intrusion mitigation system (IMS) and an alert management system (AMS). In particular, the proposed platform detects anomalies during cyberattacks on phasor data concentrators (PDCs) based on the rules defined in the IDS, then the generated alerts are published to the IMS through the AMS. The proposed IMS proceeds to take automated corrective responses to mitigate cyberattacks by reconfiguring the synchrophasor network to isolate the compromised PDCs, and it orchestrates new PDCs to prevent the future propagation of attacks. Further, the IMS restores the system's observability by reconnecting the new PDCs to make the grid attack-resilient. In this work, the SHARP-Net platform is developed by using Python-based libraries, minimega's software-defined network, and virtual machine orchestration. We implement and validate the proposed SHARP-Net architecture by testing a PMU network in the smart grid environment. SHARP-Net showed promising performance in detecting cyberattacks and mitigating them through the network reconfiguration.

computer architecture↗
DOE OSTI2022

For the Public Good: Connecting, Retaining, and Recognizing Current and Future RSEs at U.S. National Research Laboratories and Agencies

U.S. national research laboratories and agencies play an integral role in advancing science and technology for the public good. The authors of this article, as research software engineers (RSEs) and allies from eight unique national R&D organizations, came together to explore RSE needs from the perspective of national institutions. We identified three key areas of improvement for future RSEs to pursue science in the national interest: community establishment, hiring and retention, and recognition. In conclusion, to retain and cultivate this essential talent, U.S. national institutions must evolve to support appropriate career pathways for RSEs, and to recognize and reward RSEs’ work.

42 ENGINEERING↗
DOE OSTI2022

Development and Commercialization of an IDAES-Based Power Plant Performance Monitoring and Optimization System

DOE and NETL have created an advanced, open-source computational platform through the Institute for the Design of Advanced Energy Systems (IDAES). The IDAES platform is a very extensive modeling environment that can be used for a broad range of power plant and process applications. MapEx Software is developing and commercializing a software application that makes it easier to set-up and run IDAES-based analyses. The MapEx-developed software application will replace the need for custom Python language coding with a user-friendly graphical user interface where the user can construct a flowsheet diagram of the IDAES model by inserting icons representing the plant equipment onto the screen. This application will make the implementation of modeling and optimization of existing fossil-fired power plants more straight-forward and less time-consuming. The effort focuses on performance monitoring and optimization of plant operations for the existing coal-fired power plant fleet but is built on a structure that allows expansion into the broad range of applications where IDAES methods may be applied.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2026

Probabilistic Resource Adequacy Suite (PRAS) v0.8 Model Documentation

The Probabilistic Resource Adequacy Suite, or PRAS, is a software package for studying power system resource adequacy. It allows the user to simulate power system operations under a wide range of operating conditions, in order to study the system's risk of failing to meet demand due to a resource shortfall, and identify the time periods and regions in which that risk occurs. This reports documents version 0.8 of the tool.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2021

DFTTK: Density Functional Theory ToolKit for high-throughput lattice dynamics calculations

In this work, we present a software package in Python for high-throughput first-principles calculations of thermodynamic properties at finite temperatures, which we refer to as DFTTK (Density Functional Theory ToolKit). DFTTK is based on the atomate package and integrates our experiences in the last decades on the development of theoretical methods and computational softwares. It includes task submissions on all major operating systems and task executions on high-performance computing environments. Furthermore, the distribution of the DFTTK package comes with examples of calculations of phonon density of states, heat capacity, entropy, enthalpy, and free energy under the quasi-harmonic phonon scheme for the stoichiometric phases of Al, Ni, Al 3 Ni, AlNi, AlNi 3 , Al 3 Ni 4 , and Al 3 Ni 5 , and the fcc solution phases treated using the special quasirandom structures at the compositions of Al 3 Ni, AlNi, and AlNi 3 .

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

SonicPy: a suite of programs for ultrasound pulse-echo data acquisition and analysis

Sound speed and elastic constants measurements in solids and liquids are commonly performed using the ultrasound pulse-echo technique. Recent advances have expanded the use of this technique at numerous high pressure synchrotron beamlines and offline laboratories. However, the increased experimental throughput has revealed many limitations in existing software for handling the rapid measurement and the subsequent data-reduction. Here, we report the development of a collection of computer programs for sound speed measurements using the ultrasound pulse-echo technique, compatible with stepped multi-frequency, as well as broadband-pulse, couplant-corrected methods. The programs provide a highly interactive graphical interface, enable efficient measurement, exploration and near real-time analysis of the ultrasound data, and contain features useful for working with samples under high pressure and/or high temperature. The included analysis programs can alleviate the time required for data reduction from hours to less than a minute, allowing users to make timely and informed decisions regarding the appropriate experimental parameters.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Robust Iterative Method for Symmetric Quantum Signal Processing in All Parameter Regimes

Here, this paper addresses the problem of solving nonlinear systems in the context of symmetric quantum signal processing (QSP), a powerful technique for implementing matrix functions on quantum computers. Symmetric QSP focuses on representing target polynomials as products of matrices in SU(2) that possess symmetry properties. We present a novel Newton’s method tailored for efficiently solving the nonlinear system involved in determining the phase factors within the symmetric QSP framework. Our method demonstrates rapid and robust convergence in all parameter regimes, including the challenging scenario with ill-conditioned Jacobian matrices, using standard double precision arithmetic operations. For instance, solving symmetric QSP for a highly oscillatory target function α cos(1000x) (polynomial degree ≈ 1433) takes 6 iterations to converge to machine precision when α = 0.9, and the number of iterations only increases to 18 iterations when α = 1 – 10 -9 with a highly ill-conditioned Jacobian matrix. Leveraging the matrix product state structure of symmetric QSP, the computation of the Jacobian matrix incurs a computational cost comparable to a single function evaluation. Moreover, we introduce a reformulation of symmetric QSP using real-number arithmetics, further enhancing the method’s efficiency. Extensive numerical tests validate the effectiveness and robustness of our approach, which has been implemented in the QSPPACK software package.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

BUILD: Binary Understanding and Integration Logic for Dependencies (Final Report)

Increasingly diverse mission needs, the emergence of AI and cloud, and increasing hardware diversity are driving HPC software to be more complex. Modern codes are built from hundreds of small, complex components, and much of the software development process involves integrating these components rather than developing new components from scratch. The goal of the BUILD project was to ease the task of software integration for developers across LLNL’s programs. The project focused on (1) modeling software compatibility, (2) modeling ABI compatibility with binary analysis, (3) developing solver techniques to reason about compatibility, and (4) developing AI/ML models to fill gaps in our understanding of software compatibility. The project has developed several key technologies that help developers—by accelerating development workflows, removing the need for rebuilds, and enabling faster, automatic, and less error-prone code sharing. These technologies are used in LLNL codes and will be ready for the new El Capitan Exascale system in Livermore Computing. Many of these technologies have been hardened and integrated with LLNL’s Spack package manager, and they are already in use by production code teams. Results of BUILD have laid the groundwork for future advances in software integration—the ML and binary modification techniques developed in this project still need to be operationalized but have great potential to further speed up software integration.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Software classification using phylogenetic techniques

Software, such as malware, may be classified using phylogenetic techniques. An evolutionary history of a representative set of software programs may be reconstructed to generate a reference phylogeny. Dynamic traces of the representative software programs may be obtained. The dynamic traces may include time-ordered sequences of execution commands extracted from running software binaries. Metrics may be developed using the dynamic traces. One or more unknown software programs may then be classified against the reference phylogeny using the metrics developed using the dynamic traces of the representative set of software programs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Creating Continuous Integration Infrastructure for Software Development on U.S. Department of Energy High-Performance Computing Systems

The Exascale Computing Project (ECP) software deployment effort developed and advanced DevOps capabilities. One goal was to enable robust continuous integration (CI) workflows that span the protected high performance computing (HPC) environments found within many of the Department of Energy’s (DOE) national laboratories. This article highlights several challenges encountered with enabling automation, such as charging models for CI jobs, and meeting individualized security requirements that revolve around strongly associating running code with a human identity. Here, it also describes how the Jacamar CI tool evolved to meet latter requirements and became a key aspect of the solutions currently offered. Derived from this experience, we offer a conceptual framework for understanding current and future CI challenges at DOE facilities and offer suggestions for long-term solutions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Data analysis and modeling pipelines for controlled networked social science experiments

There is large interest in networked social science experiments for understanding human behavior at-scale. Significant effort is required to perform data analytics on experimental outputs and for computational modeling of custom experiments. Moreover, experiments and modeling are often performed in a cycle, enabling iterative experimental refinement and data modeling to uncover interesting insights and to generate/refute hypotheses about social behaviors. The current practice for social analysts is to develop tailor-made computer programs and analytical scripts for experiments and modeling. This often leads to inefficiencies and duplication of effort. In this work, we propose a pipeline framework to take a significant step towards overcoming these challenges. Our contribution is to describe the design and implementation of a software system to automate many of the steps involved in analyzing social science experimental data, building models to capture the behavior of human subjects, and providing data to test hypotheses. The proposed pipeline framework consists of formal models, formal algorithms, and theoretical models as the basis for the design and implementation. We propose a formal data model, such that if an experiment can be described in terms of this model, then our pipeline software can be used to analyze data efficiently. The merits of the proposed pipeline framework is elaborated by several case studies of networked social science experiments.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Software stewardship and advancement of a high-performance computing scientific application: QMCPACK

Here, we provide an overview of the software engineering efforts and their impact in QMCPACK, a production-level ab-initio Quantum Monte Carlo open-source code targeting high-performance computing (HPC) systems. Aspects included are: (i) strategic expansion of continuous integration (CI) targeting CPUs, using GitHub Actions own runners, and NVIDIA and AMD GPUs used in pre-exascale systems, (ii) incremental reduction of memory leaks using sanitizers, (iii) incorporation of Docker containers for CI and reproducibility, and (iv) refactoring efforts to improve maintainability, testing coverage, and memory lifetime management. We quantify the value of these improvements by providing metrics to illustrate the shift towards a predictive, rather than reactive, maintenance approach. Our goal, in documenting the impact of these efforts on QMCPACK, is to contribute to the body of knowledge on the importance of research software engineering (RSE) for the stewardship and advancement of community HPC codes to enable scientific discovery at scale.

97 MATHEMATICS AND COMPUTING↗