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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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All sources NASA NTRS DOE OSTI

DOE OSTI2019

Automated chemical resonance generation and structure filtration for kinetic modeling

This study discusses efficient and automated methods for constructing a set of representative resonance structures for arbitrary chemical species, including radicals and biradicals, consisting of the elements H, C, O, N, and S. Determining the representative reactive structures of chemical species is crucial for identification of reactive sites and consequently applying the correct reaction templates to generate the set of important reactions during automated chemical kinetic model generation. We describe a fundamental set of resonance pathway types, accounting for simple resonating structures, as well as global approaches for polycyclic aromatic species. Automatically discovering potential localized structures along with filtration to identify the representative structures was shown to be robust and relatively fast. The algorithms discussed here were recently implemented in the Reaction Mechanism Generator (RMG) software. The final structures proposed by this method were found to be in reasonable agreement with quantum chemical computation results of localized structure contributions to the resonance hybrid.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1982

Aircraft interrogation and display system: A ground support equipment for digital flight systems

A microprocessor-based general purpose ground support equipment for electronic systems was developed. The hardware and software are designed to permit diverse applications in support of aircraft flight systems and simulation facilities. The implementation of the hardware, the structure of the software, describes the application of the system to an ongoing research aircraft project are described.

Glover, R. D.↗

NASA NTRS1992

Software design for automated assembly of truss structures

Concern over the limited intravehicular activity time has increased the interest in performing in-space assembly and construction operations with automated robotic systems. A technique being considered at LaRC is a supervised-autonomy approach, which can be monitored by an Earth-based supervisor that intervenes only when the automated system encounters a problem. A test-bed to support evaluation of the hardware and software requirements for supervised-autonomy assembly methods was developed. This report describes the design of the software system necessary to support the assembly process. The software is hierarchical and supports both automated assembly operations and supervisor error-recovery procedures, including the capability to pause and reverse any operation. The software design serves as a model for the development of software for more sophisticated automated systems and as a test-bed for evaluation of new concepts and hardware components.

Herstrom, Catherine L.↗

DOE OSTI2016

A Distributed-Memory Package for Dense Hierarchically Semi-Separable Matrix Computations Using Randomization

In this paper, we present a distributed-memory library for computations with dense structured matrices. A matrix is considered structured if its off-diagonal blocks can be approximated by a rank-deficient matrix with low numerical rank. Here, we use Hierarchically Semi-Separable (HSS) representations. Such matrices appear in many applications, for example, finite-element methods, boundary element methods, and so on. Exploiting this structure allows for fast solution of linear systems and/or fast computation of matrix-vector products, which are the two main building blocks of matrix computations. The compression algorithm that we use, that computes the HSS form of an input dense matrix, relies on randomized sampling with a novel adaptive sampling mechanism. We discuss the parallelization of this algorithm and also present the parallelization of structured matrix-vector product, structured factorization, and solution routines. The efficiency of the approach is demonstrated on large problems from different academic and industrial applications, on up to 8,000 cores. Finally, this work is part of a more global effort, the STRUctured Matrices PACKage (STRUMPACK) software package for computations with sparse and dense structured matrices. Hence, although useful on their own right, the routines also represent a step in the direction of a distributed-memory sparse solver.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

DOE OSTI2020

PySpawn: Software for Nonadiabatic Quantum Molecular Dynamics

The ab initio multiple spawning (AIMS) method enables nonadiabatic quantum molecular dynamics simulations in an arbitrary number of dimensions, with potential energy surfaces provided by electronic structure calculations performed on-the-fly. However, the intricacy of the AIMS algorithm complicates software development, deployment on modern shared computer resources, and post-simulation data analysis. PySpawn is a nonadiabatic molecular dynamics software package that addresses these issues. Here, the program is designed to be easily interfaced with electronic structure software, and an interface to the TeraChem software package is described here. PySpawn introduces a task-based reorganization of the AIMS algorithm, allowing fine-grained restart capability and setting the stage for efficient parallelization in a future release. PySpawn includes a user-friendly and interactive Python analysis module that will enable novice users to painlessly adopt AIMS. As a demonstration of PySpawn’s simulation capability and analysis module, we report complete active space self-consistent field–based AIMS simulations of the 1,2- dithienyl-1,2-dicyanoethene molecule, a promising molecular photoswitch.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1978

Upgraded viscous flow analysis of multielement airfoils

A description of an improved version of the NASA/Lockheed multielement airfoil analysis computer program is presented. The improvements include several major modifications of the aerodynamic model as well as substantial changes of the computer code. The modifications of the aerodynamic model comprise the representation of the boundary layer and wake displacement effects with an equivalent source distribution, the prediction of wake parameters with Green's lag-entrainment method, the calculation of turbulent boundary layer separation with the method of Nash and Hicks, the estimation of the onset of confluent boundary layer separation with a modified form of Goradia's method, and the prediction of profile drag with the formula of Squire and Young. The paper further describes the modifications of the computer program for which the structured approach to computer software development was employed. Important aspects of the structured program development such as the functional decomposition of the aerodynamic theory and its numerical implementation, the analysis of the data flow within the code, and the application of a pseudo code are discussed.

Brune, G. W.↗

DOE OSTI2026

pyDiSCaMB : enabling the use of multipolar scattering factors in Phenix

Multipolar scattering models, such as the transferable aspherical atom model, account for atomic chemical interactions and provide a more accurate representation of experimental data. However, the simpler independent atom model (IAM), which assumes non-interacting atoms, is the only model available in the most widely used macromolecular refinement programs. This is primarily because IAM offers a hard-to-beat combination of computational efficiency and modelling power at typical macromolecular resolutions. By contrast, more accurate multipolar modelling has historically been limited due to its computational cost and the absence of an interface between software capable of calculating structure factors and gradients based on multipolar models and software designed for macromolecular refinement. This work introduces pyDiSCaMB , a Python software package designed to integrate between the computational crystallography toolbox ( cctbx ) and the quantum crystallography library DiSCaMB ( Densities in Structural Chemistry and Molecular Biology ), thus enabling multipolar scattering models in Phenix 's toolkit. The implementation, features and capabilities of pyDiSCaMB are presented, the runtimes for the calculation of structure factor and target gradients with respect to atomic parameters are explored, and Fourier images of electrostatic potential, electron density and deformation maps are computed as illustrative examples. The pyDiSCaMB library will make multipolar modelling widely available to the structural biology community, potentially transforming refinement and model-building for both crystallography and cryogenic electron microscopy (cryoEM).

MATTS data bank↗

DOE OSTI2018

DIALS : implementation and evaluation of a new integration package

The DIALS project is a collaboration between Diamond Light Source, Lawrence Berkeley National Laboratory and CCP4 to develop a new software suite for the analysis of crystallographic X-ray diffraction data, initially encompassing spot finding, indexing, refinement and integration. The design, core algorithms and structure of the software are introduced, alongside results from the analysis of data from biological and chemical crystallography experiments.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1984

The dynamics of software development project management: An integrative systems dynamic perspective

Rather than continuing to focus on software development projects per se, the system dynamics modeling approach outlined is extended to investigate a broader set of issues pertaining to the software development organization. Rather than trace the life cycle(s) of one or more software projects, the focus is on the operations of a software development department as a continuous stream of software products are developed, placed into operation, and maintained. A number of research questions are ""ripe'' for investigating including: (1) the efficacy of different organizational structures in different software development environments, (2) personnel turnover, (3) impact of management approaches such as management by objectives, and (4) the organizational/environmental determinants of productivity.

Vandervelde, W. E.↗

NASA NTRS2005

A Method for Assessing the Accuracy of a Photogrammetry System for Precision Deployable Structures

The measurement techniques used to validate analytical models of large deployable structures are an integral Part of the technology development process and must be precise and accurate. Photogrammetry and videogrammetry are viable, accurate, and unobtrusive methods for measuring such large Structures. Photogrammetry uses Software to determine the three-dimensional position of a target using camera images. Videogrammetry is based on the same principle, except a series of timed images are analyzed. This work addresses the accuracy of a digital photogrammetry system used for measurement of large, deployable space structures at JPL. First, photogrammetry tests are performed on a precision space truss test article, and the images are processed using Photomodeler software. The accuracy of the Photomodeler results is determined through, comparison with measurements of the test article taken by an external testing group using the VSTARS photogrammetry system. These two measurements are then compared with Australis photogrammetry software that simulates a measurement test to predict its accuracy. The software is then used to study how particular factors, such as camera resolution and placement, affect the system accuracy to help design the setup for the videogrammetry system that will offer the highest level of accuracy for measurement of deploying structures.

Moore, Ashley↗

DOE OSTI2017

Improved deconvolution of very weak confocal signals

Deconvolution is typically used to sharpen fluorescence images, but when the signal-to-noise ratio is low, the primary benefit is reduced noise and a smoother appearance of the fluorescent structures. 3D time-lapse (4D) confocal image sets can be improved by deconvolution. However, when the confocal signals are very weak, the popular Huygens deconvolution software erases fluorescent structures that are clearly visible in the raw data. We find that this problem can be avoided by prefiltering the optical sections with a Gaussian blur. Analysis of real and simulated data indicates that the Gaussian blur prefilter preserves meaningful signals while enabling removal of background noise. This approach is very simple, and it allows Huygens to be used with 4D imaging conditions that minimize photodamage .

Day, Kasey J.↗

DOE OSTI2017

Improved deconvolution of very weak confocal signals

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2014

RITRACKS: A Software for Simulation of Stochastic Radiation Track Structure, Micro and Nanodosimetry, Radiation Chemistry and DNA Damage for Heavy Ions

The code RITRACKS (Relativistic Ion Tracks) has been developed over the last few years at the NASA Johnson Space Center to simulate the effects of ionizing radiations at the microscopic scale, to understand the effects of space radiation at the biological level. The fundamental part of this code is the stochastic simulation of radiation track structure of heavy ions, an important component of space radiations. The code can calculate many relevant quantities such as the radial dose, voxel dose, and may also be used to calculate the dose in spherical and cylindrical targets of various sizes. Recently, we have incorporated DNA structure and damage simulations at the molecular scale in RITRACKS. The direct effect of radiations is simulated by introducing a slight modification of the existing particle transport algorithms, using the Binary‐Encounter‐Bethe model of ionization cross sections for each molecular orbitals of DNA. The simulation of radiation chemistry is done by a step‐by‐step diffusion‐reaction program based on the Green's functions of the diffusion equation]. This approach is also used to simulate the indirect effect of ionizing radiation on DNA. The software can be installed independently on PC and tablets using the Windows operating system and does not require any coding from the user. It includes a Graphic User Interface (GUI) and a 3D OpenGL visualization interface. The calculations are executed simultaneously (in parallel) on multiple CPUs. The main features of the software will be presented.

Plante, I↗

NASA NTRS1993

An expert system executive for automated assembly of large space truss structures

Langley Research Center developed a unique test bed for investigating the practical problems associated with the assembly of large space truss structures using robotic manipulators. The test bed is the result of an interdisciplinary effort that encompasses the full spectrum of assembly problems - from the design of mechanisms to the development of software. The automated structures assembly test bed and its operation are described, the expert system executive and its development are detailed, and the planned system evolution is discussed. Emphasis is on the expert system implementation of the program executive. The executive program must direct and reliably perform complex assembly tasks with the flexibility to recover from realistic system errors. The employment of an expert system permits information that pertains to the operation of the system to be encapsulated concisely within a knowledge base. This consolidation substantially reduced code, increased flexibility, eased software upgrades, and realized a savings in software maintenance costs.

Allen, Cheryl L.↗

NASA NTRS2015

Fault Management Architectures and the Challenges of Providing Software Assurance

Fault Management (FM) is focused on safety, the preservation of assets, and maintaining the desired functionality of the system. How FM is implemented varies among missions. Common to most missions is system complexity due to a need to establish a multi-dimensional structure across hardware, software and spacecraft operations. FM is necessary to identify and respond to system faults, mitigate technical risks and ensure operational continuity. Generally, FM architecture, implementation, and software assurance efforts increase with mission complexity. Because FM is a systems engineering discipline with a distributed implementation, providing efficient and effective verification and validation (V&V) is challenging. A breakout session at the 2012 NASA Independent Verification & Validation (IV&V) Annual Workshop titled "V&V of Fault Management: Challenges and Successes" exposed this issue in terms of V&V for a representative set of architectures. NASA's Software Assurance Research Program (SARP) has provided funds to NASA IV&V to extend the work performed at the Workshop session in partnership with NASA's Jet Propulsion Laboratory (JPL). NASA IV&V will extract FM architectures across the IV&V portfolio and evaluate the data set, assess visibility for validation and test, and define software assurance methods that could be applied to the various architectures and designs. This SARP initiative focuses efforts on FM architectures from critical and complex projects within NASA. The identification of particular FM architectures and associated V&V/IV&V techniques provides a data set that can enable improved assurance that a system will adequately detect and respond to adverse conditions. Ultimately, results from this activity will be incorporated into the NASA Fault Management Handbook providing dissemination across NASA, other agencies and the space community. This paper discusses the approach taken to perform the evaluations and preliminary findings from the research.

Fault Management↗

NASA NTRS1986

Some design constraints required for the assembly of software components: The incorporation of atomic abstract types into generically structured abstract types

It is nearly axiomatic, that to take the greatest advantage of the useful features available in a development system, and to avoid the negative interactions of those features, requires the exercise of a design methodology which constrains their use. A major design support feature of the Ada language is abstraction: for data, functions processes, resources, and system elements in general. Atomic abstract types can be created in packages defining those private types and all of the overloaded operators, functions, and hidden data required for their use in an application. Generically structured abstract types can be created in generic packages defining those structured private types, as buildups from the user-defined data types which are input as parameters. A study is made of the design constraints required for software incorporating either atomic or generically structured abstract types, if the integration of software components based on them is to be subsequently performed. The impact of these techniques on the reusability of software and the creation of project-specific software support environments is also discussed.

Johnson, Charles S.↗

DOE OSTI2024

Development of Lightweight Structural Materials with Improved Properties for Fission Batteries

The notion of a “fission battery” conveys a vision focused on realizing very simple “plug-and-play” nuclear systems that can be integrated into a variety of applications requiring affordable, reliable energy in the form of electricity and/or heat and function without operations and maintenance staff. Fission batteries require lightweight structural materials to increase their mobility, and the lightweight materials must demonstrate structural resilience under various conditions. The objective of this work is to develop lattice structured lightweight structural material featuring a good combination of mechanical properties using advanced modeling and simulation together with an advanced additive manufacturing technique such as laser powder bed fusion. The preliminary results show that different lattice structures and types can be successfully meshed using nTopology software, and the lattice structure data can be successfully transformed to Multiphysics Object-Oriented Simulation (MOOSE) Environment input. Finite Element Analysis (FEA) displays that, at macro/engineering scale simulation, the weight saving design has an obvious effect on tensile behavior such as effective elastic modulus and yield stress. The novel approaches of this work are (1) development of lattice structures for improved mechanical properties using advanced simulation and modeling techniques; and (2) model predictions of the mechanical properties (e.g., strength and stress distribution) of macroscopic materials in order to preliminarily select a lattice structure for additive manufacturing.

36 MATERIALS SCIENCE↗

DOE OSTI2024

COMPUTER-AIDED LATTICE DESIGN AND ADVANCED MODELING FOR THE DEVELOPMENT OF LIGHTWEIGHT STRUCTURAL MATERIALS

36 MATERIALS SCIENCE↗