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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 469 records · Page 26

Development of load-dependent Ritz vector method for structural dynamic analysis of large space structures

The development and preliminary assessment of a method for dynamic structural analysis based on load-dependent Ritz vectors are presented. The vector basis is orthogonalized with respect to the mass and structural stiffness in order that the equations of motion can be uncoupled and efficient analysis of large space structure performed. A series of computer programs was developed based on the algorithm for generating the orthogonal load-dependent Ritz vectors. Transient dynamic analysis performed on the Space Station Freedom using the software was found to provide solutions that require a smaller number of vectors than the modal analysis method. Error norm based on the participation of the mass distribution of the structure and spatial distribution of structural loading, respectively, were developed in order to provide an indication of vector truncation. These norms are computed before the transient analysis is performed. An assessment of these norms through a convergence study of the structural response was performed. The results from this assessment indicate that the error norms can provide a means of judging the quality of the vector basis and accuracy of the transient dynamic solution.

Ricles, James M.↗

Mercat

Mercat is a highly scalable property software package for robust of analysis of features in next-generation sequencing data and observed unique peptides from metaproteomic data. Mercat is offered in python 3.5/anaconda3, is multiparellel and is easily installed using bioconda/conda recipes. Mercat inputs include assembled contigs, raw sequence reads from any platform, and unique peptide files obtained from proteomics with feature abundance counts tables. Mercat is the only software available that allows for direct analysis of data properties without a data-dependent search tools such as BLAST or diamond for compositional analysis of whole community shotgun sequencing (e.g. metagenomes and/or metatranscriptomes) or metaproteomic data.

Source record↗

The Satellite Flythrough and Reconstruction Softwares at CCMC

The next-generation of model data visualization to be offered at the Community Coordinated Modeling Center (CCMC) will be based on Kamodo, an open source python package. To increase the usefulness of our services, we are also developing new capabilities based on this software, called the satellite flythrough and the reconstruction tools, to be offered both as packages for offline analysis and through an online interface (coming soon). The satellite flythrough software ‘flies’ a satellite trajectory, whether real or imaginary, through either model data hosted at CCMC or on a personal machine. This service greatly simplifies the complexity of users’ access to model data, abstracting away the time-consuming details of model data formats and interpolation. We demonstrate execution times of a few seconds to a few minutes for several example flythroughs of a trajectory stretching over a few days, depending on the parameters chosen. We also demonstrate a reconstruction tool built on top of the satellite flythrough software, for use with mission planning and model-data comparisons. This tool, based on reconstructions provided for the GDC Science and Technology Definition Team, converts multiple, simultaneous satellite flythroughs into two-dimensional reconstructions. The reconstruction tool provides a software capability for satellite constellations to determine how many satellites are needed and in what configuration to resolve the desired features in the model data. Both tools are currently available through GitHub for a selection of CCMC-hosted ITM models. Finally, we present initial results from work in progress and plans for future work, including an expansion of the reconstruction tool to provide 3D reconstruction capabilities and a line-of-sight calculation tool.

software, python↗

Developing and Distributing HEP Software Stacks with Spack

The Computational Science and AI Directorate at Fermilab is using Spack to support the development efforts of a large number of scientific programmers, in many independent projects and experiments. While independent, these projects share many dependencies. They are typically under continuous and fairly rapid development. They have to support deployment on diverse hardware. This is a different context than is typical for the management of HPC software, where Spack was born. To support our community, we have created a model that enables users to develop code with greater efficiency than is possible with Spack’s current development facilities. In this talk we will present: - a brief introduction to the science we support (particle physics) - how the code we work with is naturally organized into several layers of packages - how we are using Spack to manage those layers - how we leverage the layering to provide efficient support for developers, using our Spack extension “MPD”. - some suggestions for changes or additions to Spack to make such work easier.

Knoepfel, Kyle J. [Fermilab]↗

Increasing Software Testing Coverage and Portability with Spack

Adequate testing coverage is critical for successful scientific software development. For numerically intensive codes, the test matrix should cover a variety of machines, compilers, third-party library dependencies, as well as possible other features such as memory testing, parallelization paradigms, and application options that may be enabled or disabled, as some examples. Such coverage can be a major burden on developers without powerful methods for managing the matrix. Spack is a great tool developed by Lawrence Livermore National Lab for managing software on a Unix-based system and in addition to this, we are leveraging Spack to simplify application testing development and management. Here we demonstrate exploiting many of Spack's features to orchestrate the test coverage for the Nalu-Wind application we are developing under the Exascale Computing Project. By using Spack underneath our testing infrastructure, we have increased our testing coverage, portability, robustness, and software quality. While we use our Nalu-Wind application as an example, the benefits of exploiting Spack for application testing can be had for other applications as well.

97 MATHEMATICS AND COMPUTING↗

Distributing structural optimization software between a mainframe and a minicomputer

This paper describes a distributed software system for solving large-scale structural optimization problems. Distributing the software between a mainframe computer and a minicomputer takes advantage of some of the best features available on each computer. The described software system consists of a finite element structural analysis computer program, a general purpose optimizer program, and several small user-supplied problem dependent programs. Comparison with a similar system executing entirely on the mainframe computer reveals that the distributed system costs less, uses computer resources more efficiently and improves production through faster turnaround and improved user control. The system interfaces with interactive graphics software for generating models and displaying the intermediate and final results

Rogers, J. L., Jr.↗

Kinetics and Mechanisms of Dolime Dissolution in Steelmaking Slag

The kinetics of dolime dissolution containing 20 and 50 pct of magnesium oxide in steelmaking slags has been studied in a high-temperature experiment. The dissolution tests were carried out under static conditions at temperatures of between 1573 K and 1873 K (1300 °C to 1600 °C). Cylindrical samples of dolime were introduced into pre-melted slag at predetermined time intervals. The changes in mass and geometrical parameters of the samples, as well as CaO and MgO concentrations in the melt, were determined to calculate mass transfer and diffusion coefficients. The results revealed that the rate-limiting step in the process of dolime dissolution is diffusion. The increase in MgO content in the initial sample caused a drop in dolime dissolution rate and diffusion coefficients. The prediction of MgO solubility in steel slag, as well as the effect of slag basicity, was carried out using the thermodynamic software FactSage 7.1. In addition, the activation energy of diffusion has been calculated using the dependence of the logarithm of diffusion coefficients on the inverse temperature.

36 MATERIALS SCIENCE↗

Make safety awareness a priority: Use a login software in your research facility

We report on a facility login software, whose objective is to improve safety in multi-user research facilities. Its most important safety features are: 1) blocks users from entering the lab after being absent for more than a predetermined number of days; 2) gives users a random safety quiz question, which they need to answer satisfactorily in order to use the facility; 3) blocks unauthorized users from using the facility afterhours; and 4) displays the current users in the facility. Besides restricting access to unauthorized users, the software keeps users mindful of key safety concepts. In addition, integration of the software with a door controller system can convert it into an effective physical safety mechanism. Depending on DOE approval, the code may be available as open source.

99 GENERAL AND MISCELLANEOUS↗

A scalable matrix-free spectral element approach for unsteady PDE constrained optimization using PETSc/TAO

In this work, we provide a new approach for the efficient matrix-free application of the transpose of the Jacobian for the spectral element method for the adjoint-based solution of partial differential equation (PDE) constrained optimization. This results in optimizations of nonlinear PDEs using explicit integrators where the integration of the adjoint problem is not more expensive than the forward simulation. Solving PDE constrained optimization problems entails combining expertise from multiple areas, including simulation, computation of derivatives, and optimization. The Portable, Extensible Toolkit for Scientific computation (PETSc) together with its companion package, the Toolkit for Advanced Optimization (TAO), is an integrated numerical software library that contains an algorithmic/software stack for solving linear systems, nonlinear systems, ordinary differential equations, differential algebraic equations, and large-scale optimization problems and, as such, is an ideal tool for performing PDE-constrained optimization. This paper describes an efficient approach in which the software stack provided by PETSc/TAO can be used for large-scale nonlinear time-dependent problems. Time integration can involve a range of high-order methods, both implicit and explicit. The PDE-constrained optimization algorithm used is gradient-based and seamlessly integrated with the simulation of the physical problem.

97 MATHEMATICS AND COMPUTING↗

TU-FG-209-07: Medical Physics 1.0 Versus Medical Physics 2.0: A Case Study

Purpose: To illustrate how performance analytics can identify performance decrement in digital radiography systems. Methods: Subsequent to a radiologist’s image quality complaint, four different advanced methods contributed to root cause analysis. Our system was a GE Revolution XQi digital radiography unit. Initially, we reviewed weekly GE Quality Assurance Procedures (QAP) results in a database dating from 2001. Next, we evaluated objective image quality metrics of individual PA Chest radiographs acquired. These images were anonymized, securely transferred, and analyzed by the Duke University Clinical Imaging Physics Group with software previously described{sup 1} and validated{sup 2}. Third, we compared the exposure-dependent SNR{sup 2} (NEQ) of the unit with previously established confidence limits{sup 3}. Finally, we explored our service database to reveal events that might affect detector performance. Results: QAP reported a decrease in CNR reflected in a significant increase in lung noise(Ln), mediastinum noise(Mn), and subdiaphragm-lung contrast(Slc) with a significant decrease in lung grey level(Lgl) after detector replacement. Most change occurred during week 1, before the QAP indicated one-half the ultimate decrease in CNR. After detector recalibration, QAP CNR improved, but was not restored to previous levels. Lgl and Slc were no longer significantly different from before, however Ln and Mn remained significantly different. Exposure-dependent SNR2 show the detector to be operating within limits in October 2006 but subsequently became miscalibrated sometime before acquisition of the 2011–2014 data. Service records revealed catastrophic failure of the Image Detection Controller that contained the 2007 calibration. Traditional metrics did not indicate that the system was performing outside of normal limits. Conclusion: Performance analytics are powerful tools whose proper application could allow early intervention in degraded system performance. The image-quality metrics appear to be highly sensitive to system performance and are reported with every acquisition rather than at arbitrary intervals. Confidence intervals may require customization for individual systems or detectors.

60 APPLIED LIFE SCIENCES↗

ExaMPM

ExaMPM is a mini-application for the Material Point Method (MPM) for studying the application of MPM to future exascale computing systems. MPM is a general method for computational mechanics and fluids and is used in a wide variety of science and engineering disciplines to study problems with large deformations, phase change, fracture, and other phenomena. ExaMPM provides a reference implementation of MPM as described in the 1994 work of Sulsky et.al. (Sulsky, Deborah, Zhen Chen, and Howard L. Schreyer. "A particle method for history-dependent materials." Computer methods in applied mechanics and engineering 118.1-2 (1994): 179-196.). The software can solve basic MPM problems in solid mechanics using the original algorithm of Sulsky with explicit time integration, basic geometries, and free-slip and no-slip boundary conditions as described in the reference. ExaMPM is intended to be used as a starting point to design new parallel algorithms for the next generation of DOE supercomputers.

Slattery, StuartR↗

Data systems elements technology assessment and system specifications, issue no. 2

The ability to satisfy the objectives of future NASA Office of Applications programs is dependent on technology advances in a number of areas of data systems. The hardware and software technology of end-to-end systems (data processing elements through ground processing, dissemination, and presentation) are examined in terms of state of the art, trends, and projected developments in the 1980 to 1985 timeframe. Capability is considered in terms of elements that are either commercially available or that can be implemented from commercially available components with minimal development.

Source record↗

Infrared horizon sensor modeling for attitude determination and control: Analysis and mission experience

The work performed by the Attitude Determination and Control Section at the National Aeronautics and Space Administration/Goddard Space Flight Center in analyzing and evaluating the performance of infrared horizon sensors is presented. The results of studies performed during the 1960s are reviewed; several models for generating the Earth's infrared radiance profiles are presented; and the Horizon Radiance Modeling Utility, the software used to model the horizon sensor optics and electronics processing to computer radiance-dependent attitude errors, is briefly discussed. Also provided is mission experience from 12 spaceflight missions spanning the period from 1973 to 1984 and using a variety of horizon sensing hardware. Recommendations are presented for future directions for the infrared horizon sensing technology.

Phenneger, M. C.↗

Goal-Driven Definition of Product Metrics Based on Properties

Defining product metrics requires a rigorous and disciplined approach, because useful metrics depend, to a very large extent, on one's goals and assumptions about the studied software process. Unlike in more mature scientific fields, it appears difficult to devise a "universal" set of metrics in software engineering, that can be used across application environments. We propose an approach for the definition of product metrics which is driven by the experimental goals of measurement, expressed via the Goal/Question/Metric (GQM) paradigm, and is based on the mathematical properties of the metrics. This approach integrates several research contributions from the literature into a consistent, practical and rigorous approach. The approach we outline should not be considered as a complete and definitive solution, but as a starting point for discussion about a product metric definition approach widely accepted in the software engineering community. At this point, we intend to provide an intellectual process that we think is necessary to define sound software product metrics. A precise and complete documentation of such an approach will provide the information needed to make the assessment and reuse of a new metric possible. Thus, product metrics are supported by a solid theory which facilitates their review and refinement. Moreover, their definition is made less exploratory and, as a consequence, one is less likely to identify spurious correlations between process and product metrics.

Briand, Lionel↗

A User Guide for Smoothing Air Traffic Radar Data

Matlab software was written to provide smoothing of radar tracking data to simulate ADS-B (Automatic Dependent Surveillance-Broadcast) data in order to test a tactical conflict probe. The probe, called TSAFE (Tactical Separation-Assured Flight Environment), is designed to handle air-traffic conflicts left undetected or unresolved when loss-of-separation is predicted to occur within approximately two minutes. The data stream that is down-linked from an aircraft equipped with an ADS-B system would include accurate GPS-derived position and velocity information at sample rates of 1 Hz. Nation-wide ADS-B equipage (mandated by 2020) should improve surveillance accuracy and TSAFE performance. Currently, position data are provided by Center radar (nominal 12-sec samples) and Terminal radar (nominal 4.8-sec samples). Aircraft ground speed and ground track are estimated using real-time filtering, causing lags up to 60 sec, compromising performance of a tactical resolution tool. Offline smoothing of radar data reduces wild-point errors, provides a sample rate as high as 1 Hz, and yields more accurate and lag-free estimates of ground speed, ground track, and climb rate. Until full ADS-B implementation is available, smoothed radar data should provide reasonable track estimates for testing TSAFE in an ADS-B-like environment. An example illustrates the smoothing of radar data and shows a comparison of smoothed-radar and ADS-B tracking. This document is intended to serve as a guide for using the smoothing software.

Center/Tracon Radar↗

ExaMPM

ExaMPM is a mini-application for the Material Point Method (MPM) for studying the application of MPM to future exascale computing systems. MPM is a general method for computational mechanics and fluids and is used in a wide variety of science and engineering disciplines to study problems with large deformations, phase change, fracture, and other phenomena. ExaMPM provides a reference implementation of MPM as described in the 1994 work of Sulsky et.al. (Sulsky, Deborah, Zhen Chen, and Howard L. Schreyer. "A particle method for history-dependent materials." Computer methods in applied mechanics and engineering 118.1-2 (1994): 179-196.). The software can solve basic MPM problems in solid mechanics using the original algorithm of Sulsky with explicit time integration, basic geometries, and free-slip and no-slip boundary conditions as described in the reference. ExaMPM is intended to be used as a starting point to design new parallel algorithms for the next generation of DOE supercomputers.

Slattery, Stuart R↗

Validating a Dynamic PWR Safety and Security Model?

Nuclear power plants (NPPs) are assessed for safety and security using separate models that cannot capture how an attacker's decisions and a plant's response unfold together in real time, leaving regulators and operators without a complete picture of true plant vulnerability. Traditional probabilistic risk assessment (PRA) methods treat adversarial events as fixed initiators with predetermined outcomes, and are structurally incapable of representing the time-dependent interplay between physical security events, safety system response, and operator mitigative actions. At Idaho National Laboratory (INL), I contributed to the development and validation of Modeling and Analysis for Safety and Security using the Dynamic EMRALD Framework (MASS-DEF). Where static PRA relies on event-tree logic that cannot evolve mid-scenario, MASS-DEF couples a time-dependent dynamic PRA tool EMRALD (Event Modeling Risk Assessment using Linked Diagrams) with attack simulation software, allowing attacker behavior, plant system states, and operator actions to interact across time. My work focused on validating a general Pressurized Water Reactor (PWR) model. I traced model logic against PWR plant to identified errors in logic and confirm accuracy. I then built and tested attack scenarios against a general PWR model to verify that the model produced expected outcomes across all logical pathways. I also contributed a section to a related technical paper applying the same EMRALD platform to radiation dose modeling. Results show that MASS-DEF can quantitatively demonstrate that many plants exceed their regulatory security thresholds. This demonstrated margin provides a technically defensible basis for reducing the number of guards without compromising regulatory compliance. Physical security costs represent roughly 10% of annual operating budgets, making such reductions directly meaningful to INL's mission of sustaining existing commercial NPPs. This internship strengthened my understanding of nuclear systems, probabilistic modeling, and technical writing, and has solidified my pursuit of a career at a national laboratory.

98 - NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL↗

Long-Range Fit: A Software Package for the Representation and Study of Long-Range Molecular Interactions

Describing intermolecular forces is fundamental to modeling and predicting the behavior of molecular systems. In particular, long-range molecular interactions─with electrostatic, induction, and dispersion as the main components─play a critical role, especially for low-temperature and low-density regimes. Long-range interactions are often described through perturbation theory, representing the electronic charge distribution via a multipolar series of the moments and polarizability tensors corresponding to each molecule. However, while the theory is well established, obtaining the resulting analytical expressions (and their practical implementation) constitutes a highly complex and system-dependent task. To address this challenge, we developed long-range-fit (LRF), an interactive and user-friendly software package designed to automate the generation and fitting of long-range interaction terms for arbitrary molecules in nondegenerate (ground or excited) electronic states. We have derived and implemented all terms up to 15th order, without approximations, via a spherical tensor representation, with symmetry adaptation to all molecular point-group symmetries. The resulting potential energy surface is compatible with most representations of the close interaction region.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗