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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 sourcesNASA NTRSDOE OSTI
NASA NTRS1994

Development of a Model Following Control Law for Inflight Simulation and Flight Controls Research

The U.S. Army and NASA are currently developing the Rotorcraft Aircrew Systems Concepts Airborne Laboratory (RASCAL) at the Ames Research Center. RASCAL, shown in Figure 1, is a UH-60, which is being modified in a phased development program to have a research fly-by-wire flight control system, and an advanced navigation research platform. An important part of the flight controls and handling qualities research on RASCAL will be an FCS design for the aircraft to achieve high bandwidth control responses and disturbance rejection characteristics. Initially, body states will be used as feedbacks, but research into the use of rotor states will also be considered in later stages to maximize agility and maneuverability. In addition to supporting flight controls research, this FCS design will serve as the inflight simulation control law to support basic handling qualities, guidance, and displays research. Research in high bandwidth controls laws is motivated by the desire to improve the handling qualities in aggressive maneuvering and in severely degraded weather conditions. Naturally, these advantages will also improve the quality of the model following, thereby improving the inflight simulation capabilities of the research vehicle. High bandwidth in the control laws provides tighter tracking allowing for higher response bandwidths which can meet handling qualities requirements for aggressive maneuvering. System sensitivity is also reduced preventing variations in the response from the vehicle due to changing flight conditions. In addition, improved gust rejection will result from this reduced sensitivity. The gust rejection coupled with a highly stable system will make more precise maneuvering and pointing possible in severely degraded weather conditions. The difficulty in achieving higher bandwidths from the control laws in the feedback and in the responses arises from the complexity of the models that are needed to produce a satisfactory design. In this case, high quality models that include rotor dynamics in a physically meaningful context must be available. A non-physical accounting of the rotor, such as lumping the effect as a time delay, is not likely to produce the desired results. High order simulation models based on first principals are satisfactory for the initial design phase in order to work out the control law design concept and get an initial set of gains. These models, however, have known deficiencies, which must be resolved in the final control law design. The error in the pitch-roll cross coupling is one notable deficiency that even sophisticated rotorcraft models including complex wake aerodynamics have yet to capture successfully. This error must be accounted for to achieve the desired decoupling. The approach to design the proposed inflight simulation control law is based on using a combination of simulation and identified models. The linear and nonlinear higher order models were used to develop an explicit model following control structure. This structure was developed to accommodate the design of control laws compliant to many of the quantitative requirements in ADS-33C. Furthermore, it also allows for control law research using rotor-state feedback and other design methodologies such as Quantitative Feedback and H-Infinity. Final gain selection will be based on higher order identified models which include rotor degrees of freedom.

Takahashi, Mark↗
DOE OSTI2019

Monte Carlo Control Loops for Cosmic Shear Cosmology with DES Year 1

Weak lensing by large-scale structure is a powerful probe of cosmology and of the dark universe. This cosmic shear technique relies on the accurate measurement of the shapes and redshifts of background galaxies and requires precise control of systematic errors. The Monte Carlo Control Loops (MCCL) is a forward modelling method designed to tackle this problem. It relies on the Ultra Fast Image Generator (UFig) to produce simulated images tuned to match the target data statistically, followed by calibrations and tolerance loops. We present the first end-to-end application of this method, on the Dark Energy Survey (DES) Year 1 wide field imaging data. We simultaneously measure the shear power spectrum $C_{\ell}$ and the redshift distribution $n(z)$ of the background galaxy sample. The method includes maps of the systematic sources, Point Spread Function (PSF), an Approximate Bayesian Computation (ABC) inference of the simulation model parameters, a shear calibration scheme, and the fast estimation of the covariance matrix. We find a close statistical agreement between the simulations and the DES Y1 data using an array of diagnostics. In a non-tomographic setting, we derive a set of $C_\ell$ and $n(z)$ curves that encode the cosmic shear measurement, as well as the systematic uncertainty. Following a blinding scheme, we measure the combination of $\Omega_m$, $\sigma_8$, and intrinsic alignment amplitude $A_{\rm{IA}}$, defined as $S_8D_{\rm{IA}} = \sigma_8(\Omega_m/0.3)^{0.5}D_{\rm{IA}}$, where $D_{\rm{IA}}=1-0.11(A_{\rm{IA}}-1)$. We find $S_8D_{\rm{IA}}=0.895^{+0.054}_{-0.039}$, where systematics are at the level of roughly 60\% of the statistical errors. We discuss these results in the context of earlier cosmic shear analyses of the DES Y1 data. Our findings indicate that this method and its fast runtime offer good prospects for cosmic shear measurements with future wide-field surveys.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Comparative Study on the Machine Learning-Based Prediction of Adsorption Energies for Ring and Chain Species on Metal Catalyst Surfaces

Computation of adsorption and transition state energies for a large number of surface intermediates for numerous active site models pose significant computational overhead in computational screening of catalysts. Machine learning (ML) techniques can be used to predict part of these energies. To predict the energies, ML models need to be fed appropriate metal and species descriptors. For complex surface chemistries, the structures of the intermediate species can vary greatly. In this paper, working with the hydrodeoxygenation of succinic acid on six different metal surfaces, we have studied the effect of linear and non-linear ML models used along with pen-and-paper based species descriptors and two categories of metal descriptors on two different categories of intermediate species: chain and ring. More specifically, our computations include the prediction of chain species when trained on only chain species and also when trained on both chain and ring species. Similar computations were performed for predictions of ring species. In each case, results of linear ML models were compared with kernel based non-linear models. Our results indicate that ring species data does not improve the prediction of chain species. Similarly, chain species data does not improve the prediction of ring species. The use of non-linear ML models, however, did help to minimize the prediction errors compared to the linear models. Furthermore, the study also shows that electronic or adsorption energy based metal descriptors along with bond count based species fingerprints can achieve a mean absolute error (MAE) of less than 0.2 eV for complex chain molecules when used with an appropriate machine learning model.

Adsorption↗
DOE OSTI2024

Geophysical and Environmental Monitoring Data, and Subsurface Flow Modelling Results for Chicken Bone Meadow, Mt. Snodgrass, Crested Butte, CO

This dataset includes geoelectrical monitoring data acquired between October 2021 and November 2022, soil moisture and temperature data, groundwater data obtained from borehole SNIB covering the period from June 2021 to September 2022, and hydrological modelling results. The data were acquired to investigate how variations in bedrock type and topography, and vegetation cover control subsurface flow dynamics. To provide insights into the subsurface flow dynamics and their controls, a monitoring transect was installed at the Chicken Bone Meadow, Mt. Snodgrass, Crested Butte, CO, measuring the spatio-temporal variations of soil moisture, soil and snow temperature, subsurface electrical resistivity variations, and groundwater dynamics. Field data are organized in a folder structure, with Electrical Resistivity Tomography (ERT) data being provided as one file per measurement, and data of the soil moisture and temperature sensors being provided as text files covering the entire monitoring period. The ‘Locations.csv’ file contains the location of all sensors, given in NAD83 – UTM Zone 13N. ERT monitoring data has been processed to filter data based on reciprocal errors (data with errors > 30% were removed), a linear error model was fitted to each survey, and to ensure a constant set of measurements for time-lapse inversion, filtered data were interpolated and assigned a 100% measurement error. Soil moisture and temperature data were acquired at 15 min intervals, and averaged to provide 1h data. Weather data and borehole data (groundwater depth, conductivity and temperature) were acquired at 30 min intervals, and are provided as daily measurements; all measurements are averaged, except of precipitation values, which are given as daily accumulation. The hydrological model was set up along the ERT monitoring transect, and net infiltration was used as surface boundary condition and derived from the weather data. Four different results are provided, (1) results for a parameterization using hydraulic permeability and porosity as derived from the ERT data through petrophysical relationships, and (2) three simplified model results, using 1 to 3 geological layers above the bedrock. Modelling was performed using PFLOTRAN, and for each model the PFLOTRAN input files are provided. The result files include weekly hydrological modelling results (e.g., saturation, velocities, pressures), as well as the model parameterization. The dataset additionally includes a file-level metadata (flmd.csv) file that lists each file contained in the dataset with associated metadata; and a data dictionary (dd.csv) file that contains column/row headers used throughout the files along with a definition, units, and data type.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Atomic protein structure refinement using all-atom graph representations and SE(3)-equivariant graph transformer

Abstract Motivation The state-of-art protein structure prediction methods such as AlphaFold are being widely used to predict structures of uncharacterized proteins in biomedical research. There is a significant need to further improve the quality and nativeness of the predicted structures to enhance their usability. In this work, we develop ATOMRefine, a deep learning-based, end-to-end, all-atom protein structural model refinement method. It uses a SE(3)-equivariant graph transformer network to directly refine protein atomic coordinates in a predicted tertiary structure represented as a molecular graph. Results The method is first trained and tested on the structural models in AlphaFoldDB whose experimental structures are known, and then blindly tested on 69 CASP14 regular targets and 7 CASP14 refinement targets. ATOMRefine improves the quality of both backbone atoms and all-atom conformation of the initial structural models generated by AlphaFold. It also performs better than two state-of-the-art refinement methods in multiple evaluation metrics including an all-atom model quality score—the MolProbity score based on the analysis of all-atom contacts, bond length, atom clashes, torsion angles, and side-chain rotamers. As ATOMRefine can refine a protein structure quickly, it provides a viable, fast solution for improving protein geometry and fixing structural errors of predicted structures through direct coordinate refinement. Availability and implementation The source code of ATOMRefine is available in the GitHub repository (https://github.com/BioinfoMachineLearning/ATOMRefine). All the required data for training and testing are available at https://doi.org/10.5281/zenodo.6944368.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Coefficient-to-Basis Network: a fine-tunable operator learning framework for inverse problems with adaptive discretizations and theoretical guarantees

We propose a Coefficient-to-Basis Network (C2BNet), a novel framework for solving inverse problems within the operator learning paradigm. C2BNet efficiently adapts to different discretizations through fine-tuning, using a pre-trained model to significantly reduce computational cost while maintaining high accuracy. Unlike traditional approaches that require retraining from scratch for new discretizations, our method enables seamless adaptation without sacrificing predictive performance. Furthermore, we establish theoretical approximation and generalization error bounds for C2BNet by exploiting low-dimensional structures in the underlying datasets. Our analysis demonstrates that C2BNet adapts to low-dimensional structures without relying on explicit encoding mechanisms, highlighting its robustness and efficiency. To validate our theoretical findings, we conducted extensive numerical experiments that showcase the superior performance of C2BNet on several inverse problems. The results confirm that C2BNet effectively balances computational efficiency and accuracy, making it a promising tool to solve inverse problems in scientific computing and engineering applications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Data Evaluation of Actinide Cross Sections: 240 Am, 241 Am, and 242 Am

Evaluations for neutron-induced reactions on the isotopes 240 Am, 241 Am, and 242 Am were per formed by optimizing reaction-model calculations based on existing experimental data from both direct measurements and surrogate reactions. The evaluated data were based on results obtained from the LLNL reaction codes YAHFC and FRESCO using up-to-date nuclear models; including an improvement upon some previous treatments for inelastic processes. Nuclear reaction codes generated data for all relevant reaction channels, which were then translated into Generalized Nu clear Data Structure and LLNL’s Evaluated Neutron Data Libraries (ENDL). These data libraries were tested for potential errors and applied to verification and validation (V&V) tests suites where applicable for comparisons.

42 ENGINEERING↗
DOE OSTI2022

Chemical Cartography with APOGEE: Mapping Disk Populations with a 2-process Model and Residual Abundances

We apply a novel statistical analysis to measurements of 16 elemental abundances in 34,410 Milky Way disk stars from the final data release (DR17) of APOGEE-2. Building on recent work, we fit median abundance ratio trends [X/Mg] versus [Mg/H] with a 2-process model, which decomposes abundance patterns into a "prompt" component tracing core-collapse supernovae and a "delayed" component tracing Type Ia supernovae. For each sample star, we fit the amplitudes of these two components, then compute the residuals Δ[X/H] from this two-parameter fit. The rms residuals range from ~0.01–0.03 dex for the most precisely measured APOGEE abundances to ~0.1 dex for Na, V, and Ce. The correlations of residuals reveal a complex underlying structure, including a correlated element group comprised of Ca, Na, Al, K, Cr, and Ce and a separate group comprised of Ni, V, Mn, and Co. Selecting stars poorly fit by the 2-process model reveals a rich variety of physical outliers and sometimes subtle measurement errors. Residual abundances allow for the comparison of populations controlled for differences in metallicity and [α/Fe]. Relative to the main disk (R = 3–13 kpc), we find nearly identical abundance patterns in the outer disk (R = 15–17 kpc), 0.05–0.2 dex depressions of multiple elements in LMC and Gaia Sausage/Enceladus stars, and wild deviations (0.4–1 dex) of multiple elements in ω Cen. The residual abundance analysis opens new opportunities for discovering chemically distinctive stars and stellar populations, for empirically constraining nucleosynthetic yields, and for testing chemical evolution models that include stochasticity in the production and redistribution of elements.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1975

Transfer-function-parameter estimation from frequency response data: A FORTRAN program

A FORTRAN computer program designed to fit a linear transfer function model to given frequency response magnitude and phase data is presented. A conjugate gradient search is used that minimizes the integral of the absolute value of the error squared between the model and the data. The search is constrained to insure model stability. A scaling of the model parameters by their own magnitude aids search convergence. Efficient computer algorithms result in a small and fast program suitable for a minicomputer. A sample problem with different model structures and parameter estimates is reported.

Seidel, R. C.↗
NASA NTRS1979

Development and analysis of a twelfth degree and order gravity model for Mars

Satellite geodesy techniques previously applied to artificial earth satellites have been extended to obtain a high-resolution gravity field for Mars. Two-way Doppler data collected by 10 Deep Space Network (DSN) stations during Mariner 9 and Viking 1 and 2 missions have been processed to obtain a twelfth degree and order spherical harmonic model for the martian gravitational potential. The quality of this model was evaluated by examining the rms residuals within the fit and the ability of the model to predict the spacecraft state beyond the fit. Both indicators show that more data and higher degree and order harmonics will be required to further refine our knowledge of the martian gravity field. The model presented shows much promise, since it resolves local gravity features which correlate highly with the martian topography. An isostatic analysis based on this model, as well as an error analysis, shows rather complete compensation on a global (long wavelength) scale. Though further model refinements are necessary to be certain, local (short wavelength) features such as the shield volcanos in Tharsis appear to be uncompensated. These are interpreted to place some bounds on the internal structure of Mars.

Christensen, E. J.↗
NASA NTRS1988

Observations of comets and asteroids

All available ground-based observational techniques are used to study the chemical and physical properties of the small bodies of the solar system, primarily comets and secondarily asteroids. The ultimate goal is to use these bodies to understand the formation and evolution of the solar system. The analysis of charge coupled device (CCD) images of comet P/Halley continued. This included a mojor revision of a paper on the periodicities of CN jets in Halley showing that their periodicity is 7.3 days, not 2.2 days. It also included an analysis of the continuum images which showed that the dust in jets is much redder than in the ambient coma. Calculations with Mie theory suggest that the particles that show the strongest effects of radiation pressure. Much effort was expended devising methods to estimate the level of sky background of the many images in which comet extends to the edge of the chip. Examined images of comet Wilson were taken over many months in 1987. Wilson, a dynamically new comet, shows none of the short-term variability or jet structure (either dusty jets or jets of radicals seen in Halley. This is presumably due to the lack of a mantle or the nucleus. Median-imaging of sky was as a technique for removing residual flat-fielding errors in CCD images. A Monte Carlo model and a convolution model were developed for studying temporal variability of gaseous daughter products.

Ahearn, Michael F.↗
NASA NTRS1991

Optimal control/structure integrated design of a flexible space platform with articulated appendages

A complete set of closed form symbolic equations are developed for a 2-D model of a system comprised of a flexible platform with articulated appendages. The system considered has a flexible two link manipulator, with joint compliance, at one end of the flexible platform and an articulated antenna on the other end. The model is formulated using a Lagrangian approach which incorporates homogeneous transformation matrices, similar to those typically seen in the robotics literature, for the kinematic representation. The integrated control/structure design strategy considered emphasizes rapid system response and minimal structural weight. Constraints are included to keep antenna pointing error to a minimum, and at the same time achieve accurate end point positioning of the manipulator with minimal oscillations.

Kelkar, Atul G.↗
NASA NTRS2013

Transfer Function Identification Using Orthogonal Fourier Transform Modeling Functions

A method for transfer function identification, including both model structure determination and parameter estimation, was developed and demonstrated. The approach uses orthogonal modeling functions generated from frequency domain data obtained by Fourier transformation of time series data. The method was applied to simulation data to identify continuous-time transfer function models and unsteady aerodynamic models. Model fit error, estimated model parameters, and the associated uncertainties were used to show the effectiveness of the method for identifying accurate transfer function models from noisy data.

Morelli, Eugene A.↗
NASA NTRS1988

Confidence set inference with a prior quadratic bound

In the uniqueness part of a geophysical inverse problem, the observer wants to predict all likely values of P unknown numerical properties z = (z sub 1,...,z sub p) of the earth from measurement of D other numerical properties y(0)=(y sub 1(0),...,y sub D(0)) knowledge of the statistical distribution of the random errors in y(0). The data space Y containing y(0) is D-dimensional, so when the model space X is infinite-dimensional the linear uniqueness problem usually is insoluble without prior information about the correct earth model x. If that information is a quadratic bound on x (e.g., energy or dissipation rate), Bayesian inference (BI) and stochastic inversion (SI) inject spurious structure into x, implied by neither the data nor the quadratic bound. Confidence set inference (CSI) provides an alternative inversion technique free of this objection. CSI is illustrated in the problem of estimating the geomagnetic field B at the core-mantle boundary (CMB) from components of B measured on or above the earth's surface. Neither the heat flow nor the energy bound is strong enough to permit estimation of B(r) at single points on the CMB, but the heat flow bound permits estimation of uniform averages of B(r) over discs on the CMB, and both bounds permit weighted disc-averages with continous weighting kernels. Both bounds also permit estimation of low-degree Gauss coefficients at the CMB. The heat flow bound resolves them up to degree 8 if the crustal field at satellite altitudes must be treated as a systematic error, but can resolve to degree 11 under the most favorable statistical treatment of the crust. These two limits produce circles of confusion on the CMB with diameters of 25 deg and 19 deg respectively.

Backus, George E.↗
NASA NTRS1986

A spline-based parameter estimation technique for static models of elastic structures

The problem of identifying the spatially varying coefficient of elasticity using an observed solution to the forward problem is considered. Under appropriate conditions this problem can be treated as a first order hyperbolic equation in the unknown coefficient. Some continuous dependence results are developed for this problem and a spline-based technique is proposed for approximating the unknown coefficient, based on these results. The convergence of the numerical scheme is established and error estimates obtained.

Dutt, P.↗
NASA NTRS1989

A spline-based parameter estimation technique for static models of elastic structures

The problem of identifying the spatially varying coefficient of elasticity using an observed solution to the forward problem is considered. Under appropriate conditions this problem can be treated as a first order hyperbolic equation in the unknown coefficient. Some continuous dependence results are developed for this problem and a spline-based technique is proposed for approximating the unknown coefficient, based on these results. The convergence of the numerical scheme is established and error estimates obtained.

Dutt, P.↗
DOE OSTI2022

Physics-informed graph neural networks for predicting cetane number with systematic data quality analysis

Designing alternative fuels for advanced compression ignition engines necessitates a predictive model for cetane number (CN). In this study, the physics-informed graph neural networks are introduced for a reliable CN prediction by considering molecular features pertinent to the physical properties of molecules that affect CN. The reliability of measured data is another key factor to consider for improving the predictive model. Various experimental instruments for measuring CN exist, including standard and non-standard methods. In this regard, a systematic data quality analysis was carried out for the total 630 CNs collected from literature and new measurements in this study using Advanced Fuel Ignition Delay Analyzer (AFIDA). The results from this data curation process were reflected in the model by imposing lower sample weights on the data coming from less reliable measurement techniques. This approach effectively maximized the prediction accuracy while incorporating data from all available sources. Using the sample weights decreased the mean absolute error (MAE) up to 0.8 CN units. The accuracy was also improved by introducing the CN-related physical properties (the number of hydrogen bond donors and acceptors); the test set MAE is 5.74 and 7.01 for the model with and without such properties, respectively. Investigating molecular structural effects on CN was also carried out to gain chemical insights into factors used to design new fuel candidates. The dimensionality reduction analysis of feature vectors showed a clear clustering in terms of functional groups and CN and the structural effect derived from the model was consistent with the physicochemical insights. Finally, this physics-informed model and data curation would be helpful for accurate CN prediction and inform rational fuel design.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Deep generative learning of magnetic frustration in artificial spin ice from magnetic force microscopy images

Increasingly large datasets of microscopic images with nanoscale resolution facilitate the development of machine learning methods to identify and analyze subtle physical phenomena embedded within the images. In this work, microscopic images of honeycomb lattice spin-ice samples serve as datasets from which we automate the calculation of net magnetic moments and directional orientations of spin-ice configurations. In the first stage of our workflow, machine learning models are trained to accurately predict magnetic moments and directions within spin-ice structures. Variational Autoencoders (VAEs), an emergent unsupervised deep learning technique, are employed to generate high-quality synthetic magnetic force microscopy (MFM) images and extract latent feature representations, thereby reducing experimental and segmentation errors. The second stage of proposed methodology enables precise identification and prediction of frustrated vertices and nanomagnetic segments, effectively correlating structural and functional aspects of microscopic images. This facilitates the design of optimized spin-ice configurations with controlled frustration patterns, enabling potential on-demand synthesis.

36 MATERIALS SCIENCE↗