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At least 1,225 records · Page 68
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Leveraging structure-informed machine learning for fast steric zipper propensity prediction across whole proteomes

Predicting the amyloid fold and the propensity of peptide segments to adopt amyloid-like structures remain a challenge. However, recent progress has facilitated structure-based prediction of steric zipper propensity and the use of machine learning to accelerate the calculation of predictive models across many scientific areas. Leveraging these advances, we have developed a new approach for rapid proteome-wide assessment of zipper profiles that is informed by four million steric zipper predictions collected over ten years. This collection is used to build a machine learning model capable of rapidly predicting steric zipper propensity, and allowing for the assessment of zippers at both the protein and proteome level. Our predictions show enrichment for zipper forming segments in proteins involved in cell wall reorganization in yeast, highlighting a potential category of interest for experimental characterization. Overall, our predictive model allows for the exploration of amyloid formation across the tree of life and provides a tool for assessment of both novel and designed sequences for zipper density.

Biochemistry & Molecular Biology↗
NASA NTRS1983

Overlay coating degradation by simultaneous oxidation and coating/substrate interdiffusion

Degradation of NiCrAlZr overlay coatings on various NiCrAl substrates was examined after cyclic oxidation. Concentration/distance profiles were measured in the coating and substrate after various oxidation exposures at 1150 C. For each stubstrate, the Al content in the coating decreased rapidly. The concentration/distance profiles, and particularly that for Al, reflected the oxide spalling resistance of each coated substrate. A numerical model was developed to simulate diffusion associated with overlay-coating degradation by oxidation and coating/substrate interdiffusion. Input to the numerical model consisted of the Cr and Al content of the coating and substrate, ternary diffusivities, and various oxide spalling parameters. The model predicts the Cr and Al concentrations in the coating and substrate after any number of oxidation/thermal cycles. The numerical model also predicts coating failure based on the ability of the coating to supply sufficient Al to the oxide scale. The validity of the model was confirmed by comparison of the predicted and measured concentration/distance profiles. The model was subsequently used to identify the most critical system parameters affecting coating life.

Nesbitt, J. A.↗
NASA NTRS2005

Aerodynamic Parameter Estimation for the X-43A (Hyper-X) from Flight Data

Aerodynamic parameters were estimated based on flight data from the third flight of the X-43A hypersonic research vehicle, also called Hyper-X. Maneuvers were flown using multiple orthogonal phase-optimized sweep inputs applied as simultaneous control surface perturbations at Mach 8, 7, 6, 5, 4, and 3 during the vehicle descent. Aerodynamic parameters, consisting of non-dimensional longitudinal and lateral stability and control derivatives, were estimated from flight data at each Mach number. Multi-step inputs at nearly the same flight conditions were also flown to assess the prediction capability of the identified models. Prediction errors were found to be comparable in magnitude to the modeling errors, which indicates accurate modeling. Aerodynamic parameter estimates were plotted as a function of Mach number, and compared with estimates from the pre-flight aerodynamic database, which was based on wind-tunnel tests and computational fluid dynamics. Agreement between flight estimates and values computed from the aerodynamic database was excellent overall.

Morelli, Eugene A.↗
NASA NTRS2023

An Investigation into the Effect of Liquid Accumulation on Thermo-Physiologic State using an Advanced Moisture Model Coupled with a High Resolution Human Thermal Model

A physics-based mathematical model for simulating heat and moisture transport on the skin and within clothing was developed to improve the accuracy of human thermal modeling predictions. In a previous study, a set of sweating hotplate experiments was specifically created to obtain test data for model validation. The clothing moisture model was subsequently coupled with a human thermal model and tested by simulating human experiments described in the open literature, which served to verify the model’s ability to predict whole body thermo-physiologic state in work-rest cycles during which sweating was known to occur. In this study, a human subject test was specifically designed to validate the model’s ability to predict local and whole body sweat evaporation and accumulation on the surface of the body. The human subject test incorporated twelve clothed male subjects of moderate physical fitness, ages 18-30, which were prescribed a work-rest cycle in a climate-controlled chamber (25 °C, 50% RH). Two activity levels were considered during the active stage (4 MET vs. 6.5 MET), and two sets of ending ambient conditions were considered for the final rest stage (25 °C vs. 15 °C, 50% RH). Model predictions were compared to the measured local skin temperatures, core temperatures, and whole body sweat losses. In general, the model was able to reproduce the trends observed in the human subject trial, but more importantly, provided insight into how dynamic changes in liquid content can impact the evolution of local and whole body thermo-physiologic state. This study demonstrates the ability of an advanced moisture model to capture distinct physics attributable to moisture accumulation, allowing for increased accuracy in predicting human thermal state and for interpreting the results of measurements derived from human subject tests.

human thermal model↗
NASA NTRS2019

Investigating Sources of Variability and Error in Simulations of Carbon Dioxide in an Urban Region

Greenhouse gas (GHG) emissions estimation methods that use atmospheric trace gas observations, including inverse modeling techniques, perform better when carbon dioxide (CO2) fluxes are more accurately transported and dispersed in the atmosphere by a numerical model. In urban areas, transport and dispersion is particularly difficult to simulate using current mesoscale meteorological models due, in part, to added complexity from surface heterogeneity and fine spatial/temporal scales. It is generally assumed that the errors in GHG estimation methods in urban areas are dominated by errors in transport and dispersion. Other significant errors include, but are not limited to, those from assumed emissions magnitude and spatial distribution. To assess the predictability of simulated trace gas mole fractions in urban observing systems using a numerical weather prediction model, we employ an Eulerian model that combines traditional meteorological variables with multiple passive tracers of atmospheric CO2 from anthropogenic inventories and a biospheric model. The predictability of the Eulerian model is assessed by comparing simulated atmospheric CO2 mole fractions to observations from four in situ tower sites (three urban and one rural) in the Washington DC/Baltimore, MD area for February 2016. Four different gridded fossil fuel emissions inventories along with a biospheric flux model are used to create an ensemble of simulated atmospheric CO2 observations within the model. These ensembles help to evaluate whether the modeled observations are impacted more by the underlying emissions or transport. The spread of modeled observations using the four emission fields indicates the model's ability to distinguish between the different inventories under various meteorological conditions. Overall, the Eulerian model performs well; simulated and observed average CO2 mole fractions agree within 1% when averaged at the three urban sites across the month. However, there can be differences greater than 10% at any given hour, which are attributed to complex meteorological conditions rather than differences in the inventories themselves. On average, the mean absolute error of the simulated compared to actual observations is generally twice as large as the standard deviation of the modeled mole fractions across the four emission inventories. This result supports the assumption, in urban domains, that the predicted mole fraction error relative to observations is dominated by errors in model meteorology rather than errors in the underlying fluxes in winter months. As such, minimizing errors associated with atmospheric transport and dispersion may help improve the performance of GHG estimation models more so than improving flux priors in the winter months. We also find that the errors associated with atmospheric transport in urban domains are not restricted to certain times of day. This suggests that atmospheric inversions should use CO2 observations that have been filtered using meteorological observations rather than assuming that meteorological modeling is most accurate at certain times of day (such as using only mid-afternoon observations).

CO2↗
NASA NTRS2013

Challenges in Quantifying Pliocene Terrestrial Warming Revealed by Data-Model Discord

Comparing simulations of key warm periods in Earth history with contemporaneous geological proxy data is a useful approach for evaluating the ability of climate models to simulate warm, high-CO2 climates that are unprecedented in the more recent past. Here we use a global data set of confidence-assessed, proxy-based temperature estimates and biome reconstructions to assess the ability of eight models to simulate warm terrestrial climates of the Pliocene epoch. The Late Pliocene, 3.6-2.6 million years ago, is an accessible geological interval to understand climate processes of a warmer world4. We show that model-predicted surface air temperatures reveal a substantial cold bias in the Northern Hemisphere. Particularly strong data-model mismatches in mean annual temperatures (up to 18 C) exist in northern Russia. Our model sensitivity tests identify insufficient temporal constraints hampering the accurate configuration of model boundary conditions as an important factor impacting on data- model discrepancies. We conclude that to allow a more robust evaluation of the ability of present climate models to predict warm climates, future Pliocene data-model comparison studies should focus on orbitally defined time slices.

Salzmann, Ulrich↗
NASA NTRS1991

In-phase and out-of-phase axial-torsional fatigue behavior of Haynes 188 at 760 C

Isothermal, in-phase and out-of-phase axial-torsional fatigue experiments have been conducted at 760 C on uniform gage section, thin-walled tubular specimens of a wrought cobalt-base superalloy, Haynes 188. Test-control and data acquisition were accomplished with a minicomputer. Fatigue lives of the in- and out-of-phase axial-torsional fatigue tests have been estimated with four different multiaxial fatigue life prediction models that were developed primarly for predicting axial-torsional fatigue lives at room temperature. The models investigated were: (1) the von Mises equivalent strain range; (2) the Modified Multiaxiality Factor Approach; (3) the Modified Smith-Watson-Topper Parameter; and (4) the critical shear plane method of Fatemi, Socie, and Kurath. In general, life predictions by the von Mises equivalent strain range model were within a factor of 2 for a majority of the tests and the predictions by the Modified Multiaxiality Factor Approach were within a factor of 2, while predictions of the Modified Smith-Watson-Topper Parameter and of the critical shear plane method of Fatemi, Socie, and Kurath were unconservative and conservative, respectively, by up to factors of 4. In some of the specimens tested under combined axial-torsional loading conditions, fatigue cracks initiated near extensometer indentations. Two design modifications have been proposed to the thin-walled tubular specimen to overcome this problem.

Kalluri, Sreeramesh↗
NASA NTRS1987

Shuttle payload bay thermal environments: Summary and conclusion report for STS Flights 1-5

The thermal data for the payload bay of the first five shuttle flights is summarized and the engineering evaluation of that data is presented. After a general discussion on mission profiles and vehicle configurations, the thermal design and flight instrumentation systems of the payload bay are described. The thermal flight data sources and a categorization of the data are then presented. A thermal flight data summarization section provides temperature data for the five phases of a typical mission profile. These are: prelaunch, ascent, on-orbit, entry and postlanding. The thermal flight data characterization section encompasses this flight data for flight to flight variations, payload effects, temperature ranges, and other variations. Discussion of the thermal environment prediction models in use by industry and various NASA Centers, and the results predicted by these models, is followed by an evaluation of the correlation between the actual flight data and the results predicted by the models. Finally, the available thermal data are evaluated from the viewpoint of the user concerned with establishing the thermal environment in the payload bay. The data deficiencies are discussed and recommendations for their elimination are presented.

Fu, J. H.↗
DOE OSTI2026

Deciphering the Solvation Structure of Aqueous ZnCl 2 Solutions from X-ray Absorption Spectra Using the Interpretable Graph Neural Network

Machine learning (ML) provides powerful pathways for predicting spectroscopic observables from atomic structures, but its broader impact depends on making model predictions interpretable in terms of physical and chemical principles. Here, we introduce a physics-guided graph neural network (GNN) model that predicts Zn K-edge X-ray spectroscopy (XAS) spectra of aqueous ZnCl 2 solutions. Training data are generated from ab initio XAS calculations on molecular dynamics snapshots obtained using a machine learning interatomic potential. The GNN reproduces experimental spectra across concentrations from dilute (<0.1 m) to highly concentrated (30 m, “water-in-salt”) regimes and scales efficiently to large, disordered liquid systems beyond the reach of conventional ab initio approaches. Gradient-based attribution analysis reveals that the model learns physically meaningful structure-spectrum relationships. Ligand-specific attributions reflect orbital hybridization patterns and the origin of the excitations derived from the density functional theory. Bond-length attributions recover spectral shifts consistent with multiple-scattering theory. Finally, this work bridges data-driven prediction with electronic-structure theory, establishing a general paradigm for interpretable ML that links atomic structure, electronic structure, and spectroscopic observables.

25 ENERGY STORAGE↗
DOE OSTI2024

The ab initio non-crystalline structure database: empowering machine learning to decode diffusivity

Non-crystalline materials exhibit unique properties that make them suitable for various applications in science and technology, ranging from optical and electronic devices and solid-state batteries to protective coatings. However, data-driven exploration and design of non-crystalline materials is hampered by the absence of a comprehensive database covering a broad chemical space. In this work, we present the largest computed non-crystalline structure database to date, generated from systematic and accurate ab initio molecular dynamics (AIMD) calculations. We also show how the database can be used in simple machine-learning models to connect properties to composition and structure, here specifically targeting ionic conductivity. These models predict the Li-ion diffusivity with speed and accuracy, offering a cost-effective alternative to expensive density functional theory (DFT) calculations. Furthermore, the process of computational quenching non-crystalline structures provides a unique sampling of out-of-equilibrium structures, energies, and force landscape, and we anticipate that the corresponding trajectories will inform future work in universal machine learning potentials, impacting design beyond that of non-crystalline materials. In addition, combining diffusion trajectories from our dataset with models that predict liquidus viscosity and melting temperature could be utilized to develop models for predicting glass-forming ability.

36 MATERIALS SCIENCE↗
NASA NTRS1992

Use of the Long Duration Exposure Facility's thermal measurement system for the verification of thermal models

The Long Duration Exposure Facility (LDEF) postflight thermal model predicted temperatures were matched to flight temperature data recorded by the Thermal Measurement System (THERM), LDEF experiment P0003. Flight temperatures, recorded at intervals of approximately 112 minutes for the first 390 days of LDEF's 2105 day mission were compared with predictions using the thermal mathematical model (TMM). This model was unverified prior to flight. The postflight analysis has reduced the thermal model uncertainty at the temperature sensor locations from +/- 40 F to +/- 18 F. The improved temperature predictions will be used by the LDEF's principal investigators to calculate improved flight temperatures experienced by 57 experiments located on 86 trays of the facility.

Berrios, William M.↗
NASA NTRS2008

All Recent Mars Landers Have Landed Downrange - Are Mars Atmosphere Models Mis-Predicting Density?

All recent Mars landers (Mars Pathfinder, the two Mars Exploration Rovers Spirit and Opportunity, and the Mars Phoenix Lander) have landed further downrange than their pre-entry predictions. Mars Pathfinder landed 27 km downrange of its prediction [1], Spirit and Opportunity landed 13.4 km and 14.9 km, respectively, downrange from their predictions [2], and Phoenix landed 21 km downrange from its prediction [3]. Reconstruction of their entries revealed a lower density profile than the best a priori atmospheric model predictions. Do these results suggest that there is a systemic issue in present Mars atmosphere models that predict a higher density than observed on landing day? Spirit Landing: The landing location for Spirit was 13.4 km downrange of the prediction as shown in Fig. 1. The navigation errors upon Mars arrival were very small [2]. As such, the entry interface conditions were not responsible for this downrange landing. Consequently, experiencing a lower density during the entry was the underlying cause. The reconstructed density profile that Spirit experienced is shown in Fig. 2, which is plotted as a fraction of the pre-entry baseline prediction that was used for all the entry, descent, and landing (EDL) design analyses. The reconstructed density is observed to be less dense throughout the descent reaching a maximum reduction of 15% at 21 km. This lower density corresponded to approximately a 1- low profile relative to the dispersions predicted. Nearly all the deceleration during the entry occurs within 10- 50 km. As such, prediction of density within this altitude band is most critical for entry flight dynamics analyses and design (e.g., aerodynamic and aerothermodynamic predictions, landing location, etc.).

Desai, Prasun N.↗
NASA NTRS1988

Combined mechanical loading of composite tubes

An analytical/experimental investigation was performed to study the effect of material nonlinearities on the response of composite tubes subjected to combined axial and torsional loading. The effect of residual stresses on subsequent mechanical response was included in the investigation. Experiments were performed on P75/934 graphite-epoxy tubes with a stacking sequence of (15/0/ + or - 10/0/ -15), using pure torsion and combined axial/torsional loading. In the presence of residual stresses, the analytical model predicted a reduction in the initial shear modulus. Experimentally, coupling between axial loading and shear strain was observed in laminated tubes under combined loading. The phenomenon was predicted by the nonlinear analytical model. The experimentally observed linear limit of the global shear response was found to correspond to the analytically predicted first ply failure. Further, the failure of the tubes was found to be path dependent above a critical load level.

Derstine, Mark S.↗
NASA NTRS2023

Numerical Investigation of Occupant Injury Risks During A Realistic Transport Aircraft Crash Conditions

Researchers at the National Aeronautics and Space Administration (NASA) Langley Research Center (LaRC) have conducted a full-scale crash test of a Fokker F28 MK1000 aircraft to investigate the performance of transport aircraft under realistic crash conditions. This crash test was computationally recreated using finite element (FE) human body models (HBMs) to further explore potential injury risks to occupants and analyze the utilization of HBMs in the aerospace crash environment. The Global Human Body Model Consortium (GHBMC) male 50th percentile occupant detailed model (v6.0) and the Toyota Human Model for Safety (THUMS) male 50th percentile occupant model (v6.1) were selected to be used in the crash simulations. The HBMs were simulated in conditions matching those of anthropomorphic test device (ATD) experiments included within the aircraft cabin during the crash test. Seven occupant locations within the cabin were simulated utilizing each of the models. The models were positioned in a neutral upright posture with hands resting on the legs and the feet contacting the floor. Head, brain, neck, and lumbar vertebra injury metrics were calculated for all trials. Both HBM models required minor modifications to stabilize these simulations. The GHBMC model required added erosion for six parts while the THUMS model only required one in order to complete the full simulation. The THUMS model, however, required a much smaller timestep for stability and therefore took significantly more computational time. In addition the GHBMC model includes integrated instrumentation while the THUMS model requires development and implementation of instrumentation. Both models predicted 100% injury risk for lumbar vertebra fracture in all test conditions. This prediction was in family with high lumbar load values measured by the ATDs during the crash test. The THUMS model consistently predicted lower injury risks than the GHBMC model in all three other metrics varying depending on the crash pulse. Overall, the THUMS model required less modifications to allow for this study. However, the GHBMC models significantly faster run time and integrated instrumentation make it a more intuitive model for this research.

Crashworthiness↗
NASA NTRS1985

Life prediction and constitutive models for engine hot section anisotropic materials program

The purpose is to develop life prediction models for coated anisotropic materials used in gas temperature airfoils. Two single crystal alloys and two coatings are now being tested. These include PWA 1480; Alloy 185; overlay coating, PWA 286; and aluminide coating, PWA 273. Constitutive models are also being developed for these materials to predict the plastic and creep strain histories of the materials in the lab tests and for actual design conditions. This nonlinear material behavior is particularily important for high temperature gas turbine applications and is basic to any life prediction system.

Swanson, G. A.↗
NASA NTRS1986

Life prediction and constitutive models for engine hot section

The purpose of this program is to develop life prediction models for coated anisotropic materials used in gas turbine airfoils. In the program, two single crystal alloys and two coatings are being tested. These include PWA 1480, Alloy 185, overlay coating (PWA 286), and aluminide coating (PWA 273). Constitutive models are also being developed for these materials to predict the time independent (plastic) and time dependent (creep) strain histories of the materials in the lab tests and for actual design conditions. This nonlinear material behavior is particularly important for high temperature gas turbine applications and is basic to any life prediction system. Some of the accomplishments of the program are highlighted.

Swanson, G. A.↗
NASA NTRS2004

Predicting Hall Thruster Operational Lifetime

A simple analytic model predicted Hall thruster channel erosion based on thruster geometry, operating conditions, and magnetic field configuration. This model relied on a one-dimensional representation of the plasma with a fixed ionization fraction and variable ion energies based on the magnetic field distribution. Sputtering was modeled as the result of elastic scattering of ions by neutrals within the channel. Not all scattered ions and neutrals were assumed to reach the channel walls as a result of additional subsequent scattering events. Incorporating this phenomenon resulted in a greater predicted decrease in erosion rate with time than predicted based only on geometric effects. Results from this model were compared to SPT 100 experimental erosion data.

Manzella, David↗
NASA NTRS2007

Radiation Hardened Electronics for Space Environments (RHESE)

Radiation Environmental Modeling is crucial to proper predictive modeling and electronic response to the radiation environment. When compared to on-orbit data, CREME96 has been shown to be inaccurate in predicting the radiation environment. The NEDD bases much of its radiation environment data on CREME96 output. Close coordination and partnership with DoD radiation-hardened efforts will result in leveraged - not duplicated or independently developed - technology capabilities of: a) Radiation-hardened, reconfigurable FPGA-based electronics; and b) High Performance Processors (NOT duplication or independent development).

Keys, Andrew S.↗