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NASA NTRSDate not supplied

NASA's Aviary Takes Flight: A Public Software for Aircraft Design

Aviary, developed by NASA, is an open-source software tool for modeling and optimizing traditional and next-generation aircraft designs. It modernizes legacy design tools and integrates disciplines together more tightly to evaluate new vehicles, like X-66, open-rotor electric aircraft, and blended wing body. Aviary has the potential to revolutionize aircraft analysis by leveraging the complex interactions between disciplines to make aircraft conceptual designs more efficient.

Carl Recine↗

DOE OSTI2020

PersGNN: Applying Topological Data Analysis and Geometric Deep Learning to Structure-Based Protein Function Prediction

Understanding protein structure-function relationships is a key challenge in computational biology, with applications across the biotechnology and pharmaceutical industries. While it is known that protein structure directly impacts protein function, many functional prediction tasks use only protein sequence. In this work, we isolate protein structure to make functional annotations for proteins in the Protein Data Bank in order to study the expressiveness of different structure-based prediction schemes. We present PersGNN - an end-to-end trainable deep learning model that combines graph representation learning with topological data analysis to capture a complex set of both local and global structural features. While variations of these techniques have been successfully applied to proteins before, we demonstrate that our hybridized approach, PersGNN, outperforms either method on its own as well as a baseline neural network that learns from the same information. PersGNN achieves a 9.3% boost in area under the precision recall curve (AUPR) compared to the best individual model, as well as high F1 scores across different gene ontology categories, indicating the transferability of this approach.

Swenson, Nicolas↗

DOE OSTI2026

In-Situ Magnetic Field Reconstruction in the MAGIS-100 Experiment

Long-baseline atom interferometers such as the Matter-wave Atomic Gradiometer Interferometric Sensor (MAGIS-100) require stringent control and continuous characterization of background magnetic fields and spatial gradients to prevent systemic phase shifts that mimic ultralight dark matter or gravitational wave signatures. Because direct sensor placement within the ultra-high vacuum beam pipe is infeasible, in-situ magnetic field monitoring relies on external sensor arrays situated in the surrounding annular region. This work demonstrates a field reconstruction framework for a 5.3-meter MAGIS-100 modular section using finite-element Opera simulations. Transverse magnetic fields are expanded using a cylindrical multipole framework as informed by Fermilab’s Muon g-2 experiment, with magnetometer array configurations optimized via Fisher information matrix D-optimality. Inverting external sensor readings through a Gauss-Newton scheme recovers interior tube fields across distinct axial positions. In the discontinuity-averse uniform region (slice pair P4), the model achieves sub-noise-floor performance with a cross-validated root-mean-square error (RMSE) of $6.7227 \times 10^{-4}\text{ A/m}$ ($0.845\times$ sensor noise floor) and an interior field coefficient of variation of $1.71\%$. An elbow criterion in the Fisher bounds establishes $n_{\text{max}} = 2$ as the optimal multipole truncation order to prevent noise amplification from over-parameterization, with $n_{\text{max}} = 3$ (sextupole) order chosen for analysis to demonstrate further complexity and cross-pair comparison. Furthermore, analytical differentiation of the fitted multipole coefficients yields dense spatial maps of the transverse Jacobian gradient matrix $\nabla \mathbf{H}$ along with propagated $1\sigma$ uncertainty bounds across the beam region ($r \le 2.75\text{ in}$). This operational framework confirms that external magnetometer arrays can reliably monitor magnetic field uniformity and spatial gradients along the 100-meter flight path given appropriate sampling for any complexity order.

Appleby, Darwin [William Rainey Harper Coll.; Ferm↗

NASA NTRS1986

Analyzing Static Loading of Complex Structures

Critical loading conditions determined from analysis of each structural element. Automated Thrust Structures Loads and Stresses (ATLAS) system is series of programs developed to analyze elements of complex structure under static-loading conditions. ATLAS calculates internal loads, beam-bending loads, column- and web-buckling loads, beam and panel stresses, and beam-corner stresses. Programs written in FORTRAN IV and Assembler for batch execution.

Gallear, D. C.↗

NASA NTRS2014

Application of the Tool for Turbine Engine Closed-Loop Transient Analysis (TTECTrA) for Dynamic Systems Analysis

The aircraft engine design process seeks to achieve the best overall system-level performance, weight, and cost for a given engine design. This is achieved by a complex process known as systems analysis, where steady-state simulations are used to identify trade-offs that should be balanced to optimize the system. The steady-state simulations and data on which systems analysis relies may not adequately capture the true performance trade-offs that exist during transient operation. Dynamic Systems Analysis provides the capability for assessing these trade-offs at an earlier stage of the engine design process. The concept of dynamic systems analysis and the type of information available from this analysis are presented in this paper. To provide this capability, the Tool for Turbine Engine Closed-loop Transient Analysis (TTECTrA) was developed. This tool aids a user in the design of a power management controller to regulate thrust, and a transient limiter to protect the engine model from surge at a single flight condition (defined by an altitude and Mach number). Results from simulation of the closed-loop system may be used to estimate the dynamic performance of the model. This enables evaluation of the trade-off between performance and operability, or safety, in the engine, which could not be done with steady-state data alone. A design study is presented to compare the dynamic performance of two different engine models integrated with the TTECTrA software.

systems analysis↗

NASA NTRS1998

Modeling Controller Tasks for Safety Analysis

As control systems become more complex, the use of automated control has increased. At the same time, the role of the human operator has changed from primary system controller to supervisor or monitor. Safe design of the human computer interaction becomes more difficult. In this paper, we present a visual task modeling language that can be used by system designers to model human-computer interactions. The visual models can be translated into SpecTRM-RL, a blackbox specification language for modeling the automated portion of the control system. The SpecTRM-RL suite of analysis tools allow the designer to perform formal and informal safety analyses on the task model in isolation or integrated with the rest of the modeled system.

Brown, Molly↗

NASA NTRS1995

Fluid Film Bearing Code Development

The next generation of rocket engine turbopumps is being developed by industry through Government-directed contracts. These turbopumps will use fluid film bearings because they eliminate the life and shaft-speed limitations of rolling-element bearings, increase turbopump design flexibility, and reduce the need for turbopump overhauls and maintenance. The design of the fluid film bearings for these turbopumps, however, requires sophisticated analysis tools to model the complex physical behavior characteristic of fluid film bearings operating at high speeds with low viscosity fluids. State-of-the-art analysis and design tools are being developed at the Texas A&M University under a grant guided by the NASA Lewis Research Center. The latest version of the code, HYDROFLEXT, is a thermohydrodynamic bulk flow analysis with fluid compressibility, full inertia, and fully developed turbulence models. It can predict the static and dynamic force response of rigid and flexible pad hydrodynamic bearings and of rigid and tilting pad hydrostatic bearings. The Texas A&M code is a comprehensive analysis tool, incorporating key fluid phenomenon pertinent to bearings that operate at high speeds with low-viscosity fluids typical of those used in rocket engine turbopumps. Specifically, the energy equation was implemented into the code to enable fluid properties to vary with temperature and pressure. This is particularly important for cryogenic fluids because their properties are sensitive to temperature as well as pressure. As shown in the figure, predicted bearing mass flow rates vary significantly depending on the fluid model used. Because cryogens are semicompressible fluids and the bearing dynamic characteristics are highly sensitive to fluid compressibility, fluid compressibility effects are also modeled. The code contains fluid properties for liquid hydrogen, liquid oxygen, and liquid nitrogen as well as for water and air. Other fluids can be handled by the code provided that the user inputs information that relates the fluid transport properties to the temperature.

Source record↗

DOE OSTI2025

Confocal Raman Microscopy for Measuring In Situ Temperature-Dependent Structural Changes in Poly(Ethylene Oxide) Thin Films

Crystallization from the melt is a critical process governing the properties of semi-crystalline polymeric materials. While structural analyses of melting and crystallization transitions in bulk polymers have been widely reported, in contrast, those in thin polymer films on solid supports have been underexplored. Herein, in situ Raman microscopy and self-modeling curve resolution (SMCR) analysis are applied to investigate the temperature-dependent structural changes in poly(ethylene oxide) (PEO) films during melting and crystallization phase transitions. By resolving complex overlapping sets of spectra, SMCR analysis reveals that the thermal transitions of 50 µm thick PEO films comprise two structural phases: an ordered crystalline phase and a disordered amorphous phase. The ordered structure of the crystalline PEO film entirely disappears as the polymer is heated; conversely, the disordered structure of the amorphous PEO film reverts to the ordered structure as the polymer is cooled. Broadening of the Raman bands was observed in PEO films above the melting temperature (67 °C), while sharpening of bands was observed below the crystallization temperature (45 °C). The temperatures at which these spectral changes occurred were in good agreement with differential scanning calorimetry (DSC) measurements, especially during the melting transition. The results illustrate that in situ Raman microscopy coupled with SMCR analysis is a powerful approach for unraveling complex structural changes in thin polymer films during melting and crystallization processes. Furthermore, we show that confocal Raman microscopy opens opportunities to apply the methodology to interrogate the structural features of PEO or other surface-supported polymer films as thin as 2 µm, a thickness regime beyond the reach of conventional thermal analysis techniques.

Koh, Miharu [Department of Chemistry, University o↗

NASA NTRSDate not supplied

Run Time Improvement Efforts for the Roman Space Telescope Thermal Analysis

"Observatory thermal models for large, complex missions, such as the Wide Field InfraRed Survey Telescope (WFIRST) mission, produce an immense amount of data to be processed. Configuration management of the model throughout the project life cycle has mainly focused on which versions of the subsystem models form the current observatory level configuration. However, the results produced by the model are not nearly as well The Roman Space Telescope (RST), formerly known as the Wide Field InfraRed Survey Telescope, is the next great astrophysics observatory mission to follow the James Webb Space Telescope with a planned launch in 2026. As a large scale, flagship mission for NASA with challenging wave front error stability requirements, a single model approach for both thermal discipline analysis and thermo-optical distortion analysis has been used since the early days of the project. In alleviating the need to maintain two separate models for different analysis types, it imposes run time penalties on the thermal analysis with a large model with significant radiation heat exchange. Throughout the lifecycle of the project, the component models have steadily grown in size, resulting in a continuous growth of the overall observatory model with each update and consequently a considerable increase in the model run time. While ongoing efforts to reduce run time are continuously investigated, previous efforts had primarily focused on timestep size and total simulation time to reach quasi-equilibrium. More recently, studies were performed on the total number of radiation couplings (radks) included in the model, which has a nearly linear impact on run time, but increases exponentially with node count. As standard practice for spacecraft analysis, small radks were excluded from the temperature solution based on the assumption that their interchange/view factors have a negligible impact on heat flow. Four approaches were investigated to reduce the model run time while minimizing the impact on accuracy: (1) the Equivalent Radiation Network node, (2) Progressive Radk Inclusion as solution proceeds, (3) Targeted Radk Filtering for critical/non critical areas, and lastly (4) Representation of culled radks with Backloads. Furthermore, the investigation of model run time also revealed that cold cases took noticeably longer to run than hot cases; the root computational inefficiencies were explored along with the computation penalty of linearization of the external radks and recalculation of temperature dependent linear couplings at each timestep. This paper outlines the details of each of the above approaches and their impact on run time and model accuracy.

Thermal Analysis↗

NASA NTRSDate not supplied

Run Time Improvement Efforts for the Roman Space Telescope Thermal Analysis

Observatory thermal models for large, complex missions, such as the Wide Field InfraRed Survey Telescope (WFIRST) mission, produce an immense amount of data to be processed. Configuration management of the model throughout the project life cycle has mainly focused on which versions of the subsystem models form the current observatory level configuration. However, the results produced by the model are not nearly as well The Roman Space Telescope (RST), formerly known as the Wide Field InfraRed Survey Telescope, is the next great astrophysics observatory mission to follow the James Webb Space Telescope with a planned launch in 2026. As a large scale, flagship mission for NASA with challenging wave front error stability requirements, a single model approach for both thermal discipline analysis and thermo-optical distortion analysis has been used since the early days of the project. In alleviating the need to maintain two separate models for different analysis types, it imposes run time penalties on the thermal analysis with a large model with significant radiation heat exchange. Throughout the lifecycle of the project, the component models have steadily grown in size, resulting in a continuous growth of the overall observatory model with each update and consequently a considerable increase in the model run time. While ongoing efforts to reduce run time are continuously investigated, previous efforts had primarily focused on timestep size and total simulation time to reach quasi-equilibrium. More recently, studies were performed on the total number of radiation couplings (radks) included in the model, which has a nearly linear impact on run time, but increases exponentially with node count. As standard practice for spacecraft analysis, small radks were excluded from the temperature solution based on the assumption that their interchange/view factors have a negligible impact on heat flow. Four approaches were investigated to reduce the model run time while minimizing the impact on accuracy: (1) the Equivalent Radiation Network node, (2) Progressive Radk Inclusion as solution proceeds, (3) Targeted Radk Filtering for critical/non critical areas, and lastly (4) Representation of culled radks with Backloads. Furthermore, the investigation of model run time also revealed that cold cases took noticeably longer to run than hot cases; the root computational inefficiencies were explored along with the computation penalty of linearization of the external radks and recalculation of temperature dependent linear couplings at each timestep. This paper outlines the details of each of the above approaches and their impact on run time and model accuracy.

Thermal Analysis↗

NASA NTRS2002

Structural Modeling of a Five-Meter Thin Film Inflatable Antenna/Concentrator

Inflatable structures have been the subject of renewed interest in recent years for space applications such as communications antennas, solar thermal propulsion, and space solar power. A major advantage of using inflatable structures in space is their extremely light weight. An obvious second advantage is on-orbit deployability and related space savings in the launch configuration. A recent technology demonstrator flight for inflatable structures was the Inflatable Antenna Experiment (IAE) that was deployed on orbit from the Shuttle Orbiter. Although difficulty was encountered in the inflation/deployment phase, the flight was successful overall and provided valuable experience in the use of such structures. Several papers on static structural analysis of inflated cylinders have been written, describing different techniques such as linear shell theory, and nonlinear and variational methods, but very little work had been done in dynamics of inflatable structures until recent years. In 1988 Leonard indicated that elastic beam bending modes could be utilized in approximating lower-order frequencies of inflatable beams. Main, et al. wrote a very significant 1995 paper describing results of modal tests of inflated cantilever beams and the determination of effective material properties. Changes in material properties for different pressures were also discussed, and the beam model was used in a more complex structure. The paper demonstrated that conventional finite element analysis packages could be very useful in the analysis of complex inflatable structures. The purposes of this paper are to discuss the methodology for dynamically characterizing a large 5-meter thin film inflatable reflector, and to discuss the test arrangement and results. Nonlinear finite element modal results are compared to modal test data. The work is significant and of considerable interest to researchers because of 1) the large size of the structure, making it useful for scaling studies, and 2) application of commercially available finite element software for modeling pressurized thin-film structures.

Smalley, Kurt B.↗

NASA NTRS1983

Orbital thermal analysis of lattice structured spacecraft using color video display techniques

A color video display technique is demonstrated as a tool for rapid determination of thermal problems during the preliminary design of complex space systems. A thermal analysis is presented for the lattice-structured Earth Observation Satellite (EOS) spacecraft at 32 points in a baseline non Sun-synchronous (60 deg inclination) orbit. Large temperature variations (on the order of 150 K) were observed on the majority of the members. A gradual decrease in temperature was observed as the spacecraft traversed the Earth's shadow, followed by a sudden rise in temperature (100 K) as the spacecraft exited the shadow. Heating rate and temperature histories of selected members and color graphic displays of temperatures on the spacecraft are presented.

Wright, R. L.↗

NASA NTRS1993

Structural Analysis Of General Shells (STAGS)

STAGS models complex thin shell structures including separate shell branches or segments connected along their boundaries. Options include static stress and vibration, transient, and bifurcation buckling analysis. Also useful for submarine design.

Almroth, B. O.↗

DOE OSTI2023

A data analysis method to rapidly characterize gallium concentration in plutonium matrices using LIBS

The processing of actinide samples is a complex and costly endeavor that requires compositional analysis at various stages. Laser-induced breakdown spectroscopy (LIBS) has been used to analyze actinide-containing samples in many nuclear applications including waste management, fuel processing and forensics. The LIBS spectrum obtained from actinide materials are generally extremely complex, exhibiting many thousands of strong emission lines. This makes it difficult to identify other elements within the sample of interest, given the rich and dominant actinide spectrum. Here, in this article, we describe a recent effort to identify and quantify impurities and alloying constituents in plutonium matrices using a hand-held LIBS instrument that is used to rapidly and efficiently measure an emission spectrum from a material sample. We tabulate the emission line positions and intensities of plutonium. We report the development of machine-learning software that can identify gallium and quantify its concentration in plutonium matrices. This work has the potential to provide a rapid and nearly non-destructive technique that allows more confidence in characterizing the composition of materials that are present within complex actinide associated targets. We describe how our LIBS measurements and data analysis methods have successfully quantified the gallium concentration in a variety of samples.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Three-dimensional imaging of grain boundaries via quantitative fluorescence X-ray tomography analysis

Abstract Three-dimensional visualization of material composition within multiple grains and across complex networks of grain boundaries at nanoscales can provide new insight into the structure evolution and emerging functional properties of the material for diverse applications. Here, using nanoscale scanning X-ray fluorescence tomography, coupled with an advanced self-absorption correction algorithm developed in this work, we analyze the three-dimensional gain distributions and compositions in a Ce 0.8 Gd 0.2 O 2-δ -CoFe 2 O 4 mixed ionic-electronic conductor system with high accuracy and statistical significance. Our systematic investigation reveals an additional emergent phase and uncovers highly intriguing composition stability ranges for the multiple material phases within this system. The presented visualization of composition variations across complex interfaces, supported by our quantitative composition analysis, discloses mechanistic pathways of the diverse phase transformations occurring in the material synthesis, providing insights for the optimization of transport properties in the mixed ionic-electronic conductor system.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Thylakoid-integrated recombinant Hcf106 participates in the chloroplast twin arginine transport system

The chloroplast twin arginine transport (cpTat) system distinguishes itself as a protein transport pathway by translocating fully folded proteins, using the proton-motive force (PMF) as the sole source of energy. The cpTat pathway is evolutionarily conserved with the Tat pathway found in the plasma membrane of many prokaryotes. The cpTat (Escherichia coli) system uses three proteins, Tha4 (TatA),Hcf106 (TatB), and cpTatC (TatC), to form a transient translocase allowing the pas-sage of precursor proteins. Briefly, cpTatC and Hcf106, with Tha4, form the initial receptor complex responsible for precursor protein recognition and binding in an energy-independent manner, while a separate pool of Tha4 assembles with the pre-cursor-bound receptor complex in the presence the PMF. Analysis by blue-native polyacrylamide gel electrophoresis (BN-PAGE) shows that the receptor complex, in the absence of precursor, migrates near 700 kDa and contains cpTatC and Hcf106with little Tha4 remaining after detergent solubilization. To investigate the role thatHcf106 may play in receptor complex oligomerization and/or stability, systematic cysteine substitutions were made in positions from the N-terminal transmembrane domain to the end of the predicted amphipathic helix of the protein. BN-PAGE analysis allowed us to identify the locations of amino acids in Hcf106 that were critical for interacting with cpTatC. Oxidative cross-linking allowed us to map interactions of the transmembrane domain and amphipathic helix region of Hcf106. In addition, we showed that in vitro expressed, integrated Hcf106 can interact with the precursor signal peptide domain and imported cpTatC, strongly suggesting that a subpopulation of the integrated Hcf106 is participating in competent cpTat complexes.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2005

Systemic Analysis Approaches for Air Transportation

Air transportation system designers have had only limited success using traditional operations research and parametric modeling approaches in their analyses of innovations. They need a systemic methodology for modeling of safety-critical infrastructure that is comprehensive, objective, and sufficiently concrete, yet simple enough to be used with reasonable investment. The methodology must also be amenable to quantitative analysis so issues of system safety and stability can be rigorously addressed. However, air transportation has proven itself an extensive, complex system whose behavior is difficult to describe, no less predict. There is a wide range of system analysis techniques available, but some are more appropriate for certain applications than others. Specifically in the area of complex system analysis, the literature suggests that both agent-based models and network analysis techniques may be useful. This paper discusses the theoretical basis for each approach in these applications, and explores their historic and potential further use for air transportation analysis.

Conway, Sheila↗

DOE OSTI2021

Computational Spectroscopy of the Cr–Cr Bond in Coordination Complexes

In this work, we report the accurate computational vibrational analysis of the Cr–Cr bond in dichromium complexes using second-order multireference complete active space methods (CASPT2), allowing direct comparison with experimental spectroscopic data both to facilitate interpreting the low-energy region of the spectra and to provide insights into the nature of the bonds themselves. Recent technological development by the authors has realized such computation for the first time. Accurate simulation of the vibrational structure of these compounds has been hampered by their notorious multiconfigurational electronic structure that yields bond distances that do not correlate with bond order. Some measured Cr–Cr vibrational stretching modes, ν(Cr 2 ), have suggested weaker bonding, even for so-called ultrashort Cr–Cr bonds, while others are in line with the bond distance. Here, we optimize geometries and compute ν(Cr 2 ) with CASPT2 for three well-characterized complexes, Cr 2 (O 2 CCH 3 ) 4 (H 2 O) 2 , Cr 2 (mhp) 4 , and Cr 2 (dmp) 4 . We obtain CASPT2 harmonic ν(Cr 2 ) modes in good agreement with experiment at 282 cm –1 for Cr 2 (mhp) 4 and 353 cm –1 for Cr 2 (dmp) 4 , compute 50 Cr and 54 Cr isotope shifts, and demonstrate that the use of the so-called IPEA shift leads to improved Cr–Cr distances. Additionally, normal mode sampling was used to estimate anharmonicity along ν(Cr 2 ), leading to an anharmonic mode of 272 cm –1 for Cr 2 (mhp) 4 and 333 cm –1 for Cr 2 (dmp) 4 .

36 MATERIALS SCIENCE↗