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NASA NTRS2008

Evolution of the Mobile Information SysTem (MIST)

The Mobile Information SysTem (MIST) had its origins in the need to determine whether commercial off the shelf (COTS) technologies could improve intervehicular activities (IVA) on International Space Station (ISS) crew maintenance productivity. It began with an exploration of head mounted displays (HMDs), but quickly evolved to include voice recognition, mobile personal computing, and data collection. The unique characteristic of the MIST lies within its mobility, in which a vest is worn that contains a mini-computer and supporting equipment, and a headband with attachments for a HMD, lipstick camera, and microphone. Data is then captured directly by the computer running Morae(TM) or similar software for analysis. To date, the MIST system has been tested in numerous environments such as two parabolic flights on NASA's C-9 microgravity aircraft and several mockup facilities ranging from ISS to the Altair Lunar Sortie Lander. Functional capabilities have included its lightweight and compact design, commonality across systems and environments, and usefulness in remote collaboration. Human Factors evaluations of the system have proven the MIST's ability to be worn for long durations of time (approximately four continuous hours) with no adverse physical deficits, moderate operator compensation, and low workload being reported as measured by Corlett Bishop Discomfort Scale, Cooper-Harper Ratings, and the NASA Total Workload Index (TLX), respectively. Additionally, through development of the system, it has spawned several new applications useful in research. For example, by only employing the lipstick camera, microphone, and a compact digital video recorder (DVR), we created a portable, lightweight data collection device. Video is recorded from the participants point of view (POV) through the use of the camera mounted on the side of the head. Both the video and audio is recorded directly into the DVR located on a belt around the waist. This data is then transferred to another computer for video editing and analysis. Another application has been discovered using simulated flight, in which, a kneeboard is replaced with mini-computer and the HMD to project flight paths and glide slopes for lunar ascent. As technologies evolve, so will the system and its application for research and space system operations.

Litaker, Harry L., Jr.↗

NASA NTRS2009

Explosion/Blast Dynamics for Constellation Launch Vehicles Assessment

An assessment methodology is developed to guide quantitative predictions of adverse physical environments and the subsequent effects on the Ares-1 crew launch vehicle associated with the loss of containment of cryogenic liquid propellants from the upper stage during ascent. Development of the methodology is led by a team at Sandia National Laboratories (SNL) with guidance and support from a number of National Aeronautics and Space Administration (NASA) personnel. The methodology is based on the current Ares-1 design and feasible accident scenarios. These scenarios address containment failure from debris impact or structural response to pressure or blast loading from an external source. Once containment is breached, the envisioned assessment methodology includes predictions for the sequence of physical processes stemming from cryogenic tank failure. The investigative techniques, analysis paths, and numerical simulations that comprise the proposed methodology are summarized and appropriate simulation software is identified in this report.

Baer, Mel↗

NASA NTRS2016

Trajectories for Flyby Sample Return at Saturn's Moons

Ballistic trajectories are computed which would enable a sample return mission to Titan or Enceladus without capturing, descending, or landing. The low-cost mission concept utilizes a free return trajectory that also involves a close flyby of the moon. This work extends the concept, and related trajectory analysis methodology, previously applied to a Europa mission. Specifically, a broad search algorithm is employed to systematically locate potentially feasible itineraries over an entire Saturn period. High-quality approximate solutions are then optimized to be continuous using high-fidelity dynamics. Techniques and software from the Europa analysis, were readily adapted and able to find numerous mission enabling trajectories. A direct mission to Titan is possible with flight time under 16 years and Earth-relative speeds below 11.0 km/sec. The VEEGA option is shown to substantially reduce launch C3, but flight times exceed 21 years. Unfortunately, an Enceladus mission requires a flight time of 25 years or more, and incurs fairly high relative speeds. Nevertheless, an optimized reference mission is computed.

Jones, Drew Ryan↗

NASA NTRSDate not supplied

High Speed Data Investigation of an LOX/LNG Combustor Assisted by Non-linear Acoustic Simulations

During testing of a regenerative cooled liquid oxygen/liquid natural gas combustor large amplitude combustion instabilities were observed in half of the series conducted. These instabilities produced an unsteady pressure Root Mean Square (RMS) value greater than the chamber steady state pressure. Quick look investigations of the test data presented some standard indications of non-linear tangential instability such as a non-sinusoidal time series, and larger peaks than trough. Also observed in the data quick look were some atypical findings including a first harmonic amplitude larger than the fundamental, and numerous side bands on the fundamental and subsequent harmonics. A simplified model of the combustor was created using a commercially available finite element software. The first tangential acoustic mode was then simulated using a non-linear wave equation in conjunction with a time explicit discontinuous Gelarkin flow solver. Numerous simulations were evaluated providing valuable insight and reproducing the atypical findings in the data. Side bands were created through non-linear signal modulation like an AM radio. This happens due to the non-linear steepening and relaxing that occurs in large amplitude oscillations. The simulation was also able to reproduce a signal with a first harmonic amplitude larger than the fundamental. Investigating the pressure signal at multiple locations across the chamber head end revealed radial dependent frequency content. A literature review of the topic revealed corroboration of these effect in idealized geometries.

Combustion Stability↗

NASA NTRSDate not supplied

High Speed Data Investigation of an LOX/LNG Combustor Assisted by Non-linear Acoustic Simulations

Combustion Stability↗

DOE OSTI2024

Spinbox: tools for many-body quantum systems in a Monte Carlo context

Spinbox is a piece of software that facilitates quantum mechanical calculations relevant to Monte Carlo simulation of atomic nuclei. At the front lines of research on the nuclear many-body problem are a large number of supercomputer-scale simulation codes. These codes produce valuable results but can be hard to understand, especially for those without intimate knowledge of the relevant theoretical methods. Thus, tools that fill pedagogical roles are extremely valuable. Spinbox makes it easy for one to replicate and analyze the computational processes relevant to a Quantum Monte Carlo (QMC) simulation that may be difficult to understand/debug/analyze due to the scale of the corresponding simulation software. Spinbox is written in Python using other state-of-the-art Python modules for numerical calculations. While a number of Python libraries exist that are suited to general quantum many-body calculations, the motivation of Spinbox is quite particular. In Diffusion Monte Carlo methods (DMC, GFMC, AFDMC), the central calculation is the imaginary-time propagation of individual samples of the many-body wavefunction. Although quantum wavefunctions generally must be described by a probability distribution over a basis, DMC imbues particles (within one sample) with classical spatial coordinates. This method is unusual, so other Python packages are typically not set up to do this easily. Furthermore, the software has built-in options for nuclear systems assuming isospin symmetry, which can be set up with other libraries but is a nontrivial process to do so. Features: - numerical representation of samples of the many-body wavefunctions, including tensor-product states (used in AFDMC) - numerical representation of many-body operators, including tensor-product operators: general, spin, imaginary-time propagation, etc. - the correct associated arithmetic and algebra, implemented as class methods - classes for representing realistic nuclear two- and three-body Hamiltonians (e.g. Argonne V18, Illinois NNN) - large-scale parallel integration over random variables, crucial for the AFDMC method My goal is to make this package open source so that anyone may use it and contribute to it, particularly other researchers doing AFDMC calculations

Fox, Jordan↗

DOE OSTI2021

Revisiting matrix-based inversion of scanning mobility particle sizer (SMPS) and humidified tandem differential mobility analyzer (HTDMA) data

Abstract. Tikhonov regularization is a tool for reducing noise amplification during data inversion. This work introduces RegularizationTools.jl, a general-purpose software package for applying Tikhonov regularization to data. The package implements well-established numerical algorithms and is suitable for systems of up to ∼ 1000 equations. Included is an abstraction to systematically categorize specific inversion configurations and their associated hyperparameters. A generic interface translates arbitrary linear forward models defined by a computer function into the corresponding design matrix. This obviates the need to explicitly write out and discretize the Fredholm integral equation, thus facilitating fast prototyping of new regularization schemes associated with measurement techniques. Example applications include the inversion involving data from scanning mobility particle sizers (SMPSs) and humidified tandem differential mobility analyzers (HTDMAs). Inversion of SMPS size distributions reported in this work builds upon the freely available software DifferentialMobilityAnalyzers.jl. The speed of inversion is improved by a factor of ∼ 200, now requiring between 2 and 5 ms per SMPS scan when using 120 size bins. Previously reported occasional failure to converge to a valid solution is reduced by switching from the L-curve method to generalized cross-validation as the metric to search for the optimal regularization parameter. Higher-order inversions resulting in smooth, denoised reconstructions of size distributions are now included in DifferentialMobilityAnalyzers.jl. This work also demonstrates that an SMPS-style matrix-based inversion can be applied to find the growth factor frequency distribution from raw HTDMA data while also accounting for multiply charged particles. The outcome of the aerosol-related inversion methods is showcased by inverting multi-week SMPS and HTDMA datasets from ground-based observations, including SMPS data obtained at Bodega Marine Laboratory during the CalWater 2/ACAPEX campaign and co-located SMPS and HTDMA data collected at the US Department of Energy observatory located at the Southern Great Plains site in Oklahoma, USA. Results show that the proposed approaches are suitable for unsupervised, nonparametric inversion of large-scale datasets as well as inversion in real time during data acquisition on low-cost reduced-instruction-set architectures used in single-board computers. The included software implementation of Tikhonov regularization is freely available, general, and domain-independent and thus can be applied to many other inverse problems arising in atmospheric measurement techniques and beyond.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Tardigrade-examples V0.1.0

Tardigrade-examples is a repository of computational workflows that exercise the Tardigrade software package. The Tardigrade software package is an implementation of Eringen’s micromorphic continuum theory with capabilities to support multiscale material modeling. These capabilities include homogenization through the Micromorphic Filter, calibration of micromorphic material models, and macroscale simulation in Tardigrade-MOOSE. This repository investigates continuum upscaling of various direct numerical simulations (DNS) conducted in Abaqus finite element (FE), Ratel FE, and GEOS material point method (MPM) software. Verification of the upscaling workflow is first investigated by considering DNS of trivial stress states for homogeneous materials, results of which indicate that classical continuum behavior is recovered as expected. DNS of heterogeneous materials are then considered.

Allard, Thomas↗

NASA NTRS1993

Flow Analysis Software Toolkit

Flow Analysis Software Toolkit (FAST) computer program provides software environment facilitating visualization of data. Collection of separate programs (modules) running simultaneously and helps user to examine results of numerical and experimental simulations. Intended for graphical depiction of computed flows, also assists in analysis of other types of data. Combines capabilities of such programs as PLOT3D, RIP, SURF, and GAS into one software environment with modules sharing data. All modules have consistent, highly interactive graphical user interface. Modular construction makes it flexible and extensible. Environment custom-configured, and new modules developed and added as needed. Written in ANSI compliant FORTRAN 77 and C language.

Watson, Velvin↗

NASA NTRS1981

Identification and evaluation of software measures

A large scale, systematic procedure for identifying and evaluating measures that meaningfully characterize one or more elements of software development is described. The background of this research, the nature of the data involved, and the steps of the analytic procedure are discussed. An example of the application of this procedure to data from real software development projects is presented. As the term is used here, a measure is a count or numerical rating of the occurrence of some property. Examples of measures include lines of code, number of computer runs, person hours expended, and degree of use of top down design methodology. Measures appeal to the researcher and the manager as a potential means of defining, explaining, and predicting software development qualities, especially productivity and reliability.

Card, D. N.↗

DOE OSTI2026

Ground and excited state gradients with end-to-end differentiable semiempirical quantum chemistry

Accurate and efficient gradients of molecular energy with respect to nuclear degrees of freedom are essential for geometry optimization and molecular dynamics, including simulations that go beyond the Born–Oppenheimer regime. A common approach involves deriving analytical formulas for new electronic structure methods, which is often conceptually difficult and requires tedious coding. Here, we implement analytical, semi-numerical, and automatic differentiation (AD)-based gradient pathways for semiempirical Hamiltonian models in the PYSEQM software package, leveraging both graphics processing unit (GPU) and central processing unit (CPU) architectures. We further extend these capabilities to excited states calculated using the configuration interaction singles and time-dependent Hartree–Fock ansätze. We benchmark wall time, peak memory usage, and accuracy across three molecular families of varying chemical complexity, including systems of up to a thousand atoms. For ground-state simulations, analytical and AD gradients achieve near-identical GPU runtimes, while semi-numerical gradients are slower on GPU but remain competitive on CPU. For excited states, both analytical and custom AD approaches using implicit differentiation show similar performance and low memory requirements, whereas gradients with full AD are memory-limited. AD gradients match analytical ones in accuracy across all tested systems, aided by a quaternion-based diatomic frame rotation for two-center quantities that ensures smooth energy surfaces. Overall, automatic differentiation emerges as a practical alternative to analytical gradients in semiempirical quantum chemistry, offering high accuracy while allowing seamless integration in AI-driven workflows and popular packages, such as PyTorch and JAX. Our results provide actionable guidance for selecting optimal gradient strategies in large-scale ground- and excited-state molecular dynamics simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2006

Symbolic Constraint Maintenance Grid

Version 3.1 of Symbolic Constraint Maintenance Grid (SCMG) is a software system that provides a general conceptual framework for utilizing pre-existing programming techniques to perform symbolic transformations of data. SCMG also provides a language (and an associated communication method and protocol) for representing constraints on the original non-symbolic data. SCMG provides a facility for exchanging information between numeric and symbolic components without knowing the details of the components themselves. In essence, it integrates symbolic software tools (for diagnosis, prognosis, and planning) with non-artificial-intelligence software. SCMG executes a process of symbolic summarization and monitoring of continuous time series data that are being abstractly represented as symbolic templates of information exchange. This summarization process enables such symbolic- reasoning computing systems as artificial- intelligence planning systems to evaluate the significance and effects of channels of data more efficiently than would otherwise be possible. As a result of the increased efficiency in representation, reasoning software can monitor more channels and is thus able to perform monitoring and control functions more effectively.

James, Mark↗

DOE OSTI2022

Hybrid Curve Fitting For Reducing Motion Commands In Object Construction

Existing slicing software for additive manufacturing typically requires a triangulated mesh as its input. Triangulated meshes are approximate representations of exact CAD models. Despite the loss in dimensional accuracy, triangulated meshes are used because they are computationally easier to cross-section and offset than the exact geometry in CAD format. When a triangulated object is prepared, the resulting machine instructions include only linear motion commands. Numerous modern motion controllers can move in arc and spline motions; however, the absence of slicing software that supports curvature prevents these commands from being leveraged. To address this limitation, this paper presents a method for the hybrid reconstruction of arcs and splines as a post-processing step to traditional slicing. This method can greatly reduce the number of motion commands required to construct an object by printing smooth curved surfaces. This concise representation of tool-pathing allows for more even extrusion and is computed without a major impact on slicing time.

Wade, Charles↗

NASA NTRS2021

BUMPER: A Tool for Analyzing Spacecraft Micrometeoroid and Orbital Debris Risk

“Bumper” is a computer program for analyzing spacecraft micrometeoroid and orbital debris (MMOD) risk. Bumper was developed in the late-1980s and has been continuously maintained and used since. The user base has grown from a few government entities now include numerous commercial entities as well. The National Aeronautics and Space Administration (NASA) Johnson Space Center (JSC) Hypervelocity Impact Technology (HVIT) group is responsible for all aspects of the Bumper software. Bumper has been used to characterize MMOD risk on many spacecraft. All of the International Space Station (ISS) modules, visiting vehicles and numerous external components and systems have been analyzed. Bumper was used to analyze the Space Shuttle, Orion, and many space probes, telescopes and satellites. Bumper is also being used to analyze future spacecraft such as the Deep Space Gateway (DSG) and Mars Sample Return (MSR) missions. The Bumper Configuration Control Board (CCB) ensures that all changes to the code are approved, reviewed, and documented. The current Bumper version – “Bumper 3” – is a Fortran executable that utilizes a 64-bit architecture. Bumper has numerous features that make it a powerful tool for analyzing spacecraft MMOD risk. Bumper uses the latest orbital debris and meteoroidenvironment models. Bumper also has a large library of ballistic limit “damage” equations available that can be used for a wide variety of MMOD shielding configurations. Bumper can also handle large spacecraft finite elementmodels (FEMs) and conducts checks of the model. This paper introduces Bumper and the MMOD risk analysis process using a simplified cube-shaped spacecraft model

hypervelocity↗

DOE OSTI2025

A simplified approach for creep damage and remaining life calculation for materials surveillance in advanced reactors

High temperature reactor materials will experience a combination of mechanical degradation caused by creep and fatigue and environmental degradation caused by neutron irradiation and, in some cases, exposure to corrosive coolants. A materials surveillance program is one option for ensuring the safe, reliable operation of key reactor components under these conditions. Such a program would monitor the degradation in key material properties over time, using this data to predict how changes in the material properties affect components performance. This could then be used to make plant operational decisions and support eventual plant license extensions. Past work de-scribes such a material surveillance program based on passively actuated mechanical test articles that impose creep-fatigue type loading on test materials driven only by changes in temperature, for example those experienced by components under standard operating cycles. This report focuses on two aspects of the proposed material surveillance program: how to design the test articles to mimic the mechanical response of the corresponding component and how to use ex-situ test data to deter-mine the amount of damaged experienced by the test article (and hence the corresponding compo-nent) in service. Specifically, this report derives and validated simplified methods for both tasks, replacing earlier, more complicated approaches based on simulating the test article response and finding the best specimen design or current damage via complex numerical optimization. The sim-plified methods for each task developed here can be implemented in spreadsheet software and are simple enough for practical use in future operating plants. This report derives the methods (one for sizing and two options for damage inference), verifies the simplified approaches versus more so-phisticated methods, and compares the results of applying the simplified methods to previous re-sults using the complex numerical optimization approach. The report also provides a worked sam-pled problem applying the simplified techniques to a realistic high temperature reactor component.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS1992

Cumulative reports and publications through December 31, 1991

A reports and publications list is given from the Institute for Computer Applications in Science and Engineering (ICASE) through December 31, 1991. The major categories of the current ICASE research program are; numerical methods, control and parameter identification problems, computational problems in engineering and the physical sciences, and computer systems and software. Since ICASE reports are intended to be preprints of articles that will appear in journals or conference proceedings, the published reference is included when available.

Mathematics↗

DOE OSTI2023

A Level Set Model for Structured Mesh Representation of Fibrous Preforms used in Composites Manufacturing

Here, a model for implicit representation of fibrous and woven preforms used for composites manufacturing is described. The method is based on a level set function defined on a structured mesh to implicitly capture the complex fiber and weave geometries. Since most software packages used to model woven preforms are based on unstructured mesh, a numerical model for transforming a discretized surface to a structured mesh representation and vice-a-versa is presented. Specific emphasis is on scalable computation of a level set function for large and complex 3D woven structures from a triangulated surface of the smallest unit (yarn). The model is applied to capture a periodic 3D layered 5-harness satin (5HS) weave geometry on a structured mesh. Geometric transformations needed to efficiently compute the level set function for the 3D structure on a high resolution mesh are described. Effects of mesh resolution on the geometric features such as number of resolved fibers, effective fiber size, and the surface area to volume ratio of the iso-surface are analyzed. Using the distance property of the level set function, an approach to evaluate the structure function resulting from transient evolving topology representing densification due to matrix phase depositions is also presented. The approach captures transition of the geometric characteristic from fiber governed at early stages of densification to yarn governed at the terminal stage.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Satellite Reentry Predictions During Sudden Stratospheric Warmings

Prediction of uncontrolled satellite reentry time and trajectory are essential to avoid damages to human being and properties over land. Reentry time and trajectory are largely controlled by aerodynamic drag and mass neutral density below 200 km. In this paper, using a numerical model of the whole atmosphere, WACCM‐X, and a Precision Orbital Determination software, we demonstrate the major sudden stratospheric warming (SSW) in January 2009, during the deep solar minimum of 2009, may cause 0.2–0.3 day of variation in reentry time. The SSW can alter the mass density and composition mixing ratio in the lower thermosphere below 200 km through changed wave forcing and general circulation in the lower thermosphere. This is comparable to the effect of a 2‐SFU (Solar Flux Unit) solar radiance variation on the neutral density. 0.1 day of reentry time uncertainty corresponds to a global shift in impact location, that is, thousands of kilometers distance. For comparison, a major SSW during solar maximum contributes little to reentry time variation, which is predominantly controlled by the solar and geomagnetic forcing. We suggest a few proxies such as O/N 2 in the lower thermosphere or mean meridional wind to account for the lower atmosphere impacts in an operational model. This needs to be investigated in rigorous future work.

54 ENVIRONMENTAL SCIENCES↗