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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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At least 1,405 records · Page 78
All sourcesNASA NTRSDOE OSTI
NASA NTRS2003

GOME Total Ozone and Calibration Error Derived Usign Version 8 TOMS Algorithm

The Global Ozone Monitoring Experiment (GOME) is a hyper-spectral satellite instrument measuring the ultraviolet backscatter at relatively high spectral resolution. GOME radiances have been slit averaged to emulate measurements of the Total Ozone Mapping Spectrometer (TOMS) made at discrete wavelengths and processed using the new TOMS Version 8 Ozone Algorithm. Compared to Differential Optical Absorption Spectroscopy (DOAS) techniques based on local structure in the Huggins Bands, the TOMS uses differential absorption between a pair of wavelengths including the local stiucture as well as the background continuum. This makes the TOMS Algorithm more sensitive to ozone, but it also makes the algorithm more sensitive to instrument calibration errors. While calibration adjustments are not needed for the fitting techniques like the DOAS employed in GOME algorithms, some adjustment is necessary when applying the TOMS Algorithm to GOME. Using spectral discrimination at near ultraviolet wavelength channels unabsorbed by ozone, the GOME wavelength dependent calibration drift is estimated and then checked using pair justification. In addition, the day one calibration offset is estimated based on the residuals of the Version 8 TOMS Algorithm. The estimated drift in the 2b detector of GOME is small through the first four years and then increases rapidly to +5% in normalized radiance at 331 nm relative to 385 nm by mid 2000. The lb detector appears to be quite well behaved throughout this time period.

Gleason, J.↗
DOE OSTI2022

Modeling receptor flexibility in the structure-based design of KRAS G12C inhibitors

KRAS has long been referred to as an ‘undruggable’ target due to its high affinity for its cognate ligands (GDP and GTP) and its lack of readily exploited allosteric binding pockets. Recent progress in the development of covalent inhibitors of KRAS G12C has revealed that occupancy of an allosteric binding site located between the α3-helix and switch-II loop of KRAS G12C —sometimes referred to as the ‘switch-II pocket’—holds great potential in the design of direct inhibitors of KRAS G12C . In studying diverse switch-II pocket binders during the development of sotorasib (AMG 510), the first FDA-approved inhibitor of KRAS G12C , we found the dramatic conformational flexibility of the switch-II pocket posing significant challenges toward the structure-based design of inhibitors. Here, we present our computational approaches for dealing with receptor flexibility in the prediction of ligand binding pose and binding affinity. For binding pose prediction, we modified the covalent docking program CovDock to allow for protein conformational mobility. This new docking approach, termed as FlexCovDock, improves success rates from 55 to 89% for binding pose prediction on a dataset of 10 cross-docking cases and has been prospectively validated across diverse ligand chemotypes. For binding affinity prediction, we found standard free energy perturbation (FEP) methods could not adequately handle the significant conformational change of the switch-II loop. We developed a new computational strategy to accelerate conformational transitions through the use of targeted protein mutations. Using this methodology, the mean unsigned error (MUE) of binding affinity prediction were reduced from 1.44 to 0.89 kcal/mol on a set of 14 compounds. These approaches were of significant use in facilitating the structure-based design of KRAS G12C inhibitors and are anticipated to be of further use in the design of covalent (and noncovalent) inhibitors of other conformationally labile protein targets.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Fracture Toughness Evaluation for Spent Nuclear Fuel Clad Systems Using Spiral Notch Torsion Fracture Toughness Test

Many radioactive materials within the nuclear fuel cycle present a significant hazard. Such materials include spent nuclear fuel, high-level waste, legacy waste and other nuclear materials. These materials are often held in long-term storage as an interim stage within their lifecycle, including reuse or disposal. Safety and security of spent nuclear fuel (SNF) interim storage installations and follow-on SNF transportations to its final repository sites are very important, due to a great concentration of fission products, actinides and activation products. Fracture mechanics approach in applying to SNF system reliability investigation, especially for the high burn up (HBU) SNF, during SNF long term dry storage or SNF transportation is necessary due to the inherited flaws and inhomogeneity structures existed in a SNF system from the reactor operation. For instance, such as hydride and oxide formation, surface flaw induced by SNF assembly contact interactions, or internal flaws induced by pellet-clad mechanical interaction (PCMI). However, none of the existing fracture toughness data deal with fuel cladding specific geometry or SNF material conditions, such as cladding structure with the segment fuel pellets configuration and the PCMI mechanism. Consequently, the application of existing fracture toughness data to SNF system reliability investigation can be error prone; thus, the development of an industry-wide consensus fracture mechanics approach is needed. The objective of this research is to develop an in-situ fracture mechanics testing protocol, including the associated analytical procedure, that is suitable for evaluating the SNF fracture toughness. Fracture toughness data was obtained under quasi-static fracture loading using Oak Ridge National Laboratory (ORNL) developed Spiral Notch Torsion Test (SNTT) technology carried out on a biaxial tension/torsion tester. These data will be used to support SNF reliability investigation during long-tern SNF dry storage stage or in the follow-on SNF system transport to the final repository sites. SNTT has been a recent breakthrough in measuring fracture toughness for different materials, including metals, ceramics, concrete and polymers composites. Due to its high geometry constraint and unique loading condition, SNTT can be used to measure the fracture toughness with smaller specimens without concern of size effects. The application of SNTT to brittle materials has been proved to be successful. The micro-cracks induced by original notches in brittle materials could ensure crack growth in SNTT samples. Therefore, no fatigue pre cracks are needed for brittle materials specimens. The application of SNTT to the ductile material to generate valid toughness data will require a test sample with sufficient pre-crack length to increase the sample localized constraint at crack front. Fatigue pre-crack growth techniques with the associated compliance function estimated was developed for estimating the crack penetration depth to monitor the fatigue crack growth evolution. In order to extend SNTT approach to a thin shell cladding structure material, a new testing protocol and the associated analytical procedure for estimating the SNF fracture toughness was developed. The detailed SNTT approach and its estimated fracture toughness for the Zr-4 cladding structure with segment alumina inserts are presented in this report. The SNTT test results indicate that SNTT method is a reliable test approach with good repeatability in applying to Zr-4 cladding material. For the medium and the short crack length, the estimate J Q upon fracture for the baseline Zr-4 cladding is at 285.7 lb/in with 2-sigma uncertainty of 18.59 lb/in., and the associated K Q is at 61.4 Ksi√in. For a long crack length, the crack initialization orientation is apparently deviated from the principle tensile stress contour – 45° spiral crack front (i.e., Mode I + Mode III failure mechanism); and the estimated J Q is at 108 lb/in., the associated K Q is at 37.7 Ksi√in. The estimate Mode I J Q (along the 45° pitch principle tensile stress contour) is at 200 lb/in.; which indicate a significant reduction in the fracture toughness in a tubing structure under mixed mode loading condition, Mode I + Mode III, compared to that of Mode I (tensile stress dominated) alone.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS1996

Scattering and the Point Spread Function of the New Generation Space Telescope

Preliminary design work on the New Generation Space Telescope (NGST) is currently under way. This telescope is envisioned as a lightweight, deployable Cassegrain reflector with an aperture of 8 meters, and an effective focal length of 80 meters. It is to be folded into a small-diameter package for launch by an Atlas booster, and unfolded in orbit. The primary is to consist of an octagon with a hole at the center, and with eight segments arranged in a flower petal configuration about the octagon. The comers of the petal-shaped segments are to be trimmed so that the package will fit atop the Atlas booster. This mirror, along with its secondary will focus the light from a point source into an image which is spread from a point by diffraction effects, figure errors, and scattering of light from the surface. The distribution of light in the image of a point source is called a point spread function (PSF). The obstruction of the incident light by the secondary mirror and its support structure, the trimmed corners of the petals, and the grooves between the segments all cause the diffraction pattern characterizing an ideal point spread function to be changed, with the trimmed comers causing the rings of the Airy pattern to become broken up, and the linear grooves causing diffraction spikes running radially away from the central spot, or Airy disk. Any figure errors the mirror segments may have, or any errors in aligning the petals with the central octagon will also spread the light out from the ideal point spread function. A point spread function for a mirror the size of the NGST and having an incident wavelength of 900 nm is considered. Most of the light is confined in a circle with a diameter of 0.05 arc seconds. The ring pattern ranges in intensity from 10(exp -2) near the center to 10(exp -6) near the edge of the plotted field, and can be clearly discerned in a log plot of the intensity. The total fraction of the light scattered from this point spread function is called the total integrated scattering (TIS), and the fraction remaining is called the Strehl ratio. The angular distribution of the scattered light is called the angle resolved scattering (ARS), and it shows a strong spike centered on a scattering angle of zero, and a broad , less intense distribution at larger angles. It is this scattered light, and its effect on the point spread function which is the focus of this study.

Schreur, Julian J.↗
DOE OSTI2023

Noise dynamics of quantum annealers: estimating the effective noise using idle qubits

Quantum annealing is a type of analog computation that aims to use quantum mechanical fluctuations in search of optimal solutions of QUBO (quadratic unconstrained binary optimization) or, equivalently, Ising problems. Since NP-hard problems can in general be mapped to Ising and QUBO formulations, the quantum annealing paradigm has the potential to help solve various NP-hard problems. Current quantum annealers, such as those manufactured by D-Wave Systems, Inc. have various practical limitations including the size (number of qubits) of the problem that can be solved, the qubit connectivity, and error due to the environment or system calibration, which can reduce the quality of the solutions. Typically, for an arbitrary problem instance, the corresponding QUBO (or Ising) structure will not natively embed onto the available qubit architecture on the quantum chip. Thus, in these cases, a minor embedding of the problem structure onto the device is necessary. However, minor embeddings on these devices do not always make use of the full sparse chip hardware graph, and a large portion of the available qubits stay unused during quantum annealing. In this work, we embed a disjoint random QUBO on the unused parts of the chip alongside the QUBO to be solved, which acts as an indicator of the solution quality of the device over time. Using experiments on three different D-Wave quantum annealers, we demonstrate that (i) long term trends in solution quality exist on the D-Wave device, and (ii) the unused qubits can be used to measure the current level of noise of the quantum system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Machine learning surrogates for ion energy–angle distributions in thermal and RF plasma sheaths

Ion energy–angle distributions (IEADs) at material surfaces are a critical input for plasma–material interaction (PMI) studies in fusion devices, yet they are computationally expensive to obtain using particle-in-cell (PIC) simulations. In this work, we develop a machine learning surrogate based on a deep deconvolutional neural network (DDeCNN) trained on large databases generated with the hPIC2 code. The surrogate is capable of reconstructing IEADs from sheath parameters for both thermal and radio-frequency (RF) plasmas, including cases with multiple ion species. Across thousands of test cases, the model achieves high accuracy, with over 97 % of predictions classified as good or average based on standard error metrics (MAE, MSE, L2). Even in the more challenging RF and multi-species regimes, the surrogate reliably captures the multi-peak structure of PIC results. Once trained, the surrogate produces IEADs in milliseconds on a common workstation, yielding speedups of six to seven orders of magnitude compared with running a full PIC simulation. This computational gain enables dense parameter scans and direct coupling of IEAD predictions with PMI and erosion models on whole-device scales in fusion-relevant conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Performance of Diffusion Monte Carlo Calculations for Predicting the Relative Energies of Quinoidal and Nonquinoidal Species

Coupled cluster singles and doubles with perturbative triples [CCSD(T)] and single determinant fixed-node diffusion Monte Carlo (SD-DMC) have emerged as two of the most useful methods for providing benchmark reaction and interaction energies of chemical systems without strong static correlation. The errors in DMC energies are dominated by an inexact description of the nodal surfaces for electron exchange. One of the main approaches to addressing the fixed-node error is to use multideterminant (MD) trial wave functions. We consider here the energy differences between pairs of related molecules with aromatic and quinoidal structures as well as between quinoidal isomers. Quinoidal systems tend to have some diradical character, leading one to anticipate that SD-DMC calculations may face challenges in accurately describing their energetics. The MD trial wave functions were generated from the complete active space calculations. A comparison is made with the predictions of well-converged CCSD(T) calculations.

basis sets↗
DOE OSTI2019

Stochastic embedding DFT: Theory and application to p -nitroaniline in water

Over this past decade, we combined the idea of stochastic resolution of identity with a variety of electronic structure methods. In our stochastic Kohn-Sham density functional theory (DFT) method, the density is an average over multiple stochastic samples, with stochastic errors that decrease as the inverse square root of the number of sampling orbitals. Here in this paper, we develop a stochastic embedding density functional theory method (se-DFT) that selectively reduces the stochastic error (specifically on the forces) for a selected subsystem(s). The motivation, similar to that of other quantum embedding methods, is that for many systems of practical interest, the properties are often determined by only a small subsystem. In stochastic embedding DFT, two sets of orbitals are used: a deterministic one associated with the embedded subspace and the rest, which is described by a stochastic set. The method agrees exactly with deterministic calculations in the limit of a large number of stochastic samples. We apply se-DFT to study a p-nitroaniline molecule in water, where the statistical errors in the forces on the system (the p-nitroaniline molecule) are reduced by an order of magnitude compared with nonembedding stochastic DFT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Aemulus ν: precision halo mass functions in wνCDM cosmologies

Precise and accurate predictions of the halo mass function for cluster mass scales in wνCDM cosmologies are crucial for extracting robust and unbiased cosmological information from upcoming galaxy cluster surveys. Here, we present a halo mass function emulator for cluster mass scales (≳ 1013 M ⊙/h) up to redshift z = 2 with comprehensive support for the parameter space of wνCDM cosmologies allowed by current data. Based on the Aemulus ν suite of simulations, the emulator marks a significant improvement in the precision of halo mass function predictions by incorporating both massive neutrinos and non-standard dark energy equation of state models. This allows for accurate modeling of the cosmology dependence in large-scale structure and galaxy cluster studies. We show that the emulator, designed using Gaussian Process Regression, has negligible theoretical uncertainties compared to dominant sources of error in future cluster abundance studies. Our emulator is publicly available (https://github.com/DelonShen/aemulusnu_hmf), providing the community with a crucial tool for upcoming cosmological surveys such as LSST and Euclid.

cluster counts↗
DOE OSTI2023

Motion Planning Algorithms for Safety and Quantum Computing Efficiency

Motion planning remains a fundamental problem in robotics. Sampling-based algorithms use randomization to allow efficient solutions to this complex problem. As mobile robots and autonomous vehicles become more prevalent in everyday life, motion planning must be applied to increasingly challenging scenarios. Safety has become a paramount concern in motion planning for ensuring robotic applications enrich human lives. To date, many motion planning techniques to increase safety in the face of uncertain and dynamic environments have been developed. This dissertation first addresses distributional safety of Rapidly-Exploring Random Trees (RRT) through our algorithm W-Safe RRT. To acknowledge distributional uncertainty and poor modeling, W-Safe RRT uses the Wasserstein metric to provide a probabilistic bound on the distributional distance between a robot and obstacles. Human-interpretable environmental agent classification allows online safety margin adaptation. We propose and analyze an integrating region method for online classification that increases actor labeling accuracy based on behavioral feature values when compared to state of the art methods. The method performs class assignments based on local maximum likelihood in a created behavioral feature-space, allowing a notion of classification uncertainty. Model-based methods with safety guarantees can quickly become computationally in tractable, especially with multiple agents, higher dimensions, and plentiful unknowns. Sampling based algorithms have been parallelized for computation with multi-core computers and GPUs. We consider the use of quantum algorithms and computers for sampling-based motion planning for the first time. Quantum computing performs operations on superpositions of states and can solve certain problems much more efficiently than classical computers, but introduces previously unseen challenges. With Quantum-RRT, we recast the motion planning problem into a database-search structure and use Quantum Amplitude Amplification to find reachable states in the database with a quadratic performance increase over classical methods. We address two error sources with this method: quantum measurement and quantum oracle errors. We then extend this method to Parallel Quantum-RRT, which uses a manager-worker architecture with multiple parallel quantum workers to increase database search efficiency. We compare algorithm architectures and characterize probabilities of multiple workers finding solutions. Lastly, we test in simulation the quantum algorithms against classical versions in a wide variety of scenarios, concluding that a similar parallelization improvement is to be found in the quantum case as was found in the parallelization of classical RRT.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Develop a new integrated macro→micro←nano (MMN) multiscale modeling framework to optimize high strength aluminum alloys and processes for vehicle light-weighting​

Bending tests provide a means to study plane strain fracture performance of 6000 series aluminum alloys. Metrics from bending tests have been correlated with self-pierce riveting (SPR) performance of a high strength AA6111 automotive aluminum alloy in previous works. Using the ORNL HPC resources, this project developed an innovative macro→micro←nano (MMN) multiscale microstructure-based finite element (FE) code to further understanding of the relationship between microstructure and fracture properties of high-strength 6000-series alloys. This work started with microstructural characterization in both mesoscale and nanoscale and bending performance characterization of AA6111 HS2-T6 alloy at Ford, the MMN framework was applied to this alloy to simulate 3-point VDA bending. From the results of the macro-modeling of 3-point VDA bending, the critical region of fracture was identified, and the region geometry was used to construct the micro-model. The fracture criterion of micron-scale precipitates and aluminum matrix which contains submicron and nano particles (AL-SMP-NP) in the micro-model was calibrated and validated by comparing simulated and measured bending results. With the AL-SMP-NP fracture strain obtained, the fracture strain of Al-matrix containing nano particles (ALNP) will similarly be determined by a submicron scale-model using an edge-constrained FE modeling approach developed by Hu et al. With the ALNP fracture strain obtained, the fracture strain of Al-matrix containing no particles will similarly be determined by a nano scale-model using an edge-constrained FE modeling approach. After the MMN framework is built and fracture criterion calibrated, nano-model FE simulations with virtual microstructures was performed to obtain a reduced order model (ROM) of the fracture criterion of the ALNP as a function of volume fraction, size, and distribution of the nanoparticle. This nano→submicron→micro modeling part allows exploration of the influence of different material nanostructures from different process conditions on the bending properties within the multiscale bending simulation framework and the ROM of material bendability as a function of nanoparticle size and shape was established. This obtained reduced order model (ROM) could help guide the design and selection of materials to improve existing SPR process models that could replace trial-and-error rivet/die selection and help to design new rivet/die combinations capable of robustly joining new higher strength 6000 5 series alloys in automotive body structures. This would enable lightweighting of Ford vehicles leading to greater fuel efficiency and reduce manufacturing time and energy.

36 MATERIALS SCIENCE↗
NASA NTRS1973

Evaluation of control laws and actuator locations for control systems applicable to deformable astronomical telescope mirrors

Some of the major difficulties associated with large orbiting astronomical telescopes are the cost of manufacturing the primary mirror to precise tolerances and the maintaining of diffraction-limited tolerances while in orbit. One successfully demonstrated approach for minimizing these problem areas is the technique of actively deforming the primary mirror by applying discrete forces to the rear of the mirror. A modal control technique, as applied to active optics, has previously been developed and analyzed. The modal control technique represents the plant to be controlled in terms of its eigenvalues and eigenfunctions which are estimated via numerical approximation techniques. The report includes an extension of previous work using the modal control technique and also describes an optimal feedback controller. The equations for both control laws are developed in state-space differential form and include such considerations as stability, controllability, and observability. These equations are general and allow the incorporation of various mode-analyzer designs; two design approaches are presented. The report also includes a technique for placing actuator and sensor locations at points on the mirror based upon the flexibility matrix of the uncontrolled or unobserved modes of the structure. The locations selected by this technique are used in the computer runs which are described. The results are based upon three different initial error distributions, two mode-analyzer designs, and both the modal and optimal control laws.

Ostroff, A. J.↗
NASA NTRS1973

Effect of out-of-planeness of membrane quadrilateral finite elements.

Investigation of the effect of using plane quadrilateral membrane elements for modeling nonplanar structures. The effect is assessed by analyzing a simplified finite element model with the aid of the structure network analysis program. The results obtained indicate that the use of planar quadrilateral membrane elements for modeling bending problems can lead to large errors if the four points that define the quadrilateral are not in the same plane.

Haftka, R. T.↗
NASA NTRS1975

Fine structure of 25 extragalactic radio sources

Interferometric observations taken at 7.8 GHz (gamma approximately = 3.8 cm) with five pairings of antennae of 25 extragalactic radio sources between April, 1972 and May, 1973 are reported. These sources exhibit a broad variety of fine structure from very simple to complex. The total flux and the correlated flux of some of the sources underwent large changes in a few weeks, while the structure and total power of others remained constant during the entire period of observation. Some aspects of the data processing and a discussion of errors are presented. Numerous figures are provided and explained. The individual radio sources are described in detail.

Wittels, J. J.↗
NASA NTRS1978

Structural design of a 64-meter low-cost antenna

The computer model of a 64 m ground antenna was generated by 1108 software. The reflector and alidade model was iteratively designed and analyzed by the JPL/IDEAS program, which minimized the distortion RMS with respect to the structural weight. Curves of values describing the optimizing processes are presented, functional aspects of the structural elements are defined, and detail descriptions of the design equations for stress calculations are included. Computed data used for calculating the RF boresight error and natural frequency answers are also included.

Katow, M. S.↗
NASA NTRS1979

Evaluation Applied to Reliability Analysis of Reconfigurable, Highly Reliable, Fault-Tolerant, Computing Systems for Avionics

Emulation techniques are proposed as a solution to a difficulty arising in the analysis of the reliability of highly reliable computer systems for future commercial aircraft. The difficulty, viz., the lack of credible precision in reliability estimates obtained by analytical modeling techniques are established. The difficulty is shown to be an unavoidable consequence of: (1) a high reliability requirement so demanding as to make system evaluation by use testing infeasible, (2) a complex system design technique, fault tolerance, (3) system reliability dominated by errors due to flaws in the system definition, and (4) elaborate analytical modeling techniques whose precision outputs are quite sensitive to errors of approximation in their input data. The technique of emulation is described, indicating how its input is a simple description of the logical structure of a system and its output is the consequent behavior. The use of emulation techniques is discussed for pseudo-testing systems to evaluate bounds on the parameter values needed for the analytical techniques.

Migneault, G. E.↗
NASA NTRS1980

The rotation of the Sun: Observations at Stanford

Daily observations of the photospheric rotation rate using the Doppler effect made at the Stanford Solar Observatory since May 1976 are analyzed. Results show that these observations show no daily or long period variations in the rotation rate that exceed the observational error of about one percent. The average rotation rate is the same as that of the sunspot and the large-scale magnetic field structures.

Scherrer, J. M.↗
NASA NTRS1979

July simulation by the UCLA general circulation model

Results of a July simulation produced by the UCLA general circulation model are analyzed with a view to improving the model. It is shown that while many features of the July climatology are well reproduced, others, such as the intensity of the jet streams in the upper troposphere, the frequency of cyclogenesis, the structure of the subtropical pressure belt in the Southern Hemisphere, and the precipitation are not well reproduced. It is suggested that the sources of error are related to inadequate vertical and horizontal resolutions, to the choice of upper boundary at 50 mb, to poor representation of topographically forced motions, and to the indirect coupling between the general circulation model and the planetary boundary model. The analysis has led to the introduction of major design changes in the model.

Mechoso, C. R.↗