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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Grid Optimization Competition on Synthetic and Industrial Power Systems

This paper summarizes a grid optimization (GO) competition effort in the United States to find the best solution strategies for up to interconnect-scale power system networks with around 32,000 buses. The optimization problem is a mixedinteger, non-convex non-linear problem, (MINLP) and includes discrete variables such as unit commitment and line switching, control settings (transformer taps and phase shifters with impedance correction tables), and bus shunts. The case study includes six actual industry grids as well as 16 realistic synthetic grids created by three different dataset teams. The winners are selected and ranked based on scoring criteria, which consider the solution quality (such as objective functions) within time limits. Nine winner teams are selected from 26 competitor teams. The results achieved by different teams are described and the performance of different algorithms on synthetic grids and actual industry grids are compared and analyzed.

mixed-integer non-linear programming↗
DOE OSTI2023

Architecture-Preserving Provable Repair of Deep Neural Networks

Deep neural networks (DNNs) are becoming increasingly important components of software, and are considered the state-of-the-art solution for a number of problems, such as image recognition. However, DNNs are far from infallible, and incorrect behavior of DNNs can have disastrous real-world consequences. This paper addresses the problem of architecture-preserving V-polytope provable repair of DNNs. A V-polytope defines a convex bounded polytope using its vertex representation. V-polytope provable repair guarantees that the repaired DNN satisfies the given specification on the infinite set of points in the given V-polytope. An architecture-preserving repair only modifies the parameters of the DNN, without modifying its architecture. The repair has the flexibility to modify multiple layers of the DNN, and runs in polynomial time. It supports DNNs with activation functions that have some linear pieces, as well as fully-connected, convolutional, pooling and residual layers. To the best our knowledge, this is the first provable repair approach that has all of these features. We implement our approach in a tool called APRNN. Using MNIST, ImageNet, and ACAS Xu DNNs, we show that it has better efficiency, scalability, and generalization compared to PRDNN and REASSURE, prior provable repair methods that are not architecture preserving.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Møller–Plesset and Density-Fixed Adiabatic Connections for a Model Diatomic System at Different Correlation Regimes

In recent years, adiabatic connection (AC) interpolations developed within density functional theory (DFT) have been found to provide good performances in the calculation of interaction energies when used with Hartree–Fock (HF) ingredients. The physical and mathematical reasons for such unanticipated performance have been clarified, to some extent, by studying the strong-interaction limit of the Møller–Plesset (MP) AC. In this work, we calculate both the MP and the DFT AC integrand for the asymmetric Hubbard dimer, which allows for a systematic investigation of different correlation regimes by varying two simple parameters in the Hamiltonian: the external potential, Δv, and the interaction strength, U. Notably, we find that, while the DFT AC integrand appears to be convex in the full parameter space, the MP integrand may change curvature twice. Furthermore, we discuss different aspects of the second-order expansion of the correlation energy in each AC, and we demonstrate why the derivative of the λ-dependent density in the MP AC at λ = 0 (i.e., at the HF density) is zero in the model. Concerning the strong-interaction limit of both ACs in the Hubbard dimer setting, we show that the asymptotic value of the MP AC, W ∞ HF , is lower than (or equal to) its DFT analogue, W ∞ KS , if the two are compared at a given density, just like in real space. Furthermore, we also show that this is not always the case if the two quantities are compared at a given external potential.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1976

Proton-tissue dose buildup factors

When an object is exposed to external radiation, the dose field within the object is a complicated function of the character of the external radiation, the shape of the object (including orientation), and the object's material composition. In this note, the dose conversion factors for protons in tissue are represented using buildup factors. A parametric form for the buildup factors is obtained. The values of the parameters are derived from Monte Carlo calculations of various authors. All the necessary information to estimate nuclear reaction effects in proton irration of convex objects of arbitrary shape is included.

Wilson, J. W.↗
NASA NTRS2003

Long Focal Length Large Mirror Fabrication System

The goals of this ambitious program are (1) to develop systems to make large superpolished optical mirrors, (2) to develop low scatter polishing techniques using centrifugal elutriation, (3) to develop a means of measuring scatter at any point on the mirror, (4) to polish a Hindle sphere to measure the optical figure of a one meter diameter convex mandrel, and (5) to fabricate low scatter, large adaptive optic graphite filled, cyanate ester replica transfer mirrors using these mandrels. Deliverables are a 30 cm diameter superpolished composite AO mirror. We fabricated a 1/3rd meter superpolished zerodur flat mandrel and with the support of our major subcontractor, Composite Mirror Applications Inc (CMA) we have demonstrated a 30 cm lightweight cyanate ester mirror with an rms microroughness between 0.6 and 0.8 nm and 8 faceplate influence function of 5 cm. The influence function was chosen to be comparable to the atmospheric correlation coefficient r(sub 0) which is about 5 cm at sea level. There was no print-thru of the graphite fibers in the cyanate ester surface (the bane of many previous efforts to use cyanate ester mirrors). Our subcontractor has devised a means for developing a 30-50 nm thick layer of graphite free pure ester resin on the surface of the mirrors. This graphite fiber filled material has a thermal expansion coefficient in the 10(exp -8) centimeter per Kelvin range (the same range of expansion coefficient as Zerodur and ULE glasses) and does not take up water and swell, so it is a nearly ideal mirror material in these areas. Unfortunately for these 0.8mm thick faceplates, the number of plies is not enough to result in isometric coverage. Isolated figure irregularities can appear, making it necessary to go to thicker faceplates. The influence function will then only approximate the length of r(sub 0), at higher altitudes or longer wavelengths. The influence function goes as the cube of the thickness, so we are now making a faceplate optimized for an infrared wavelength, possibly that used for the AO system of the Keck telescope, instead of 0.63 microns. We have polished a 55 cm diameter mandrel to better than 1/20th wave optical figure in the visible using centrifugal elutriation. CMA has just told us that it needs to retool to get optimum mirror faceplate quality in this size, so implementing the 55 cm AO mirror may be delayed somewhat. We expect to complete our 1/3 rd meter AO mirror on time using novel piezoelectric actuators with a throw of one micrometer per volt, as compared to 0.005 micrometers per volt for conventional piezoelectric actuators. We will then demonstrate its AO performance interferometrically.

Bennett, H. E.↗
DOE OSTI2023

Robust second-order approximation of the compressible Euler equations with an arbitrary equation of state

Here, this paper is concerned with the approximation of the compressible Euler equations supplemented with an arbitrary or tabulated equation of state. The proposed approximation technique is robust, formally second-order accurate in space, invariant-domain preserving, and works for every equation of state, tabulated or analytic, provided the pressure is nonnegative. An entropy surrogate functional that grows across shocks is proposed. The numerical method is verified with novel analytical solutions and then validated with several computational benchmarks seen in the literature including problems with composite waves.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Upward band gap bowing and negative mixing enthalpy in multi-component cubic halide perovskite alloys

Physical properties intermediate between constituents of alloys can be achieved as downward convex positive bowing, upward concave negative bowing, or zero bowing. Such bowing effects are essential for band gap engineering in semiconductor alloys. Upward band gap bowing effects are rather rare, hindering the exploration on half of the available physical property space of alloys. Part of this being a rare event is related to the need to stabilize an alloy with low mixing enthalpy, so it does not phase separate. Here, in this paper, we find via density functional theory that one can satisfy the simultaneous conditions of negative mixing enthalpy and upward band gap bowing in four-component AB⁢X 3 halide perovskite alloys in the cubic perovskite structure. Such perovskite alloys have the B-site occupied by a mixture of group IVB and IIB elements that have the IVB-𝑠 and IIB-s states in the valence bands and conduction bands, respectively, leaving the delocalized 𝑠 states to strongly repel each other. This 𝑠−𝑠 repulsion leads to the upward band gap bowing and negative mixing enthalpies simultaneously. Remarkably, we identify a perovskite alloy that has a band gap much larger than all its components. Analogous trends of upward band gap bowing and negative mixing enthalpy also appear in the corresponding three-component and two-component AB⁢X 3 halide perovskite alloys. These observations of upward band gap bowing and negative mixing enthalpy will significantly accelerate the design of stable upward band gap bowing alloys in a broad range of material families.

14 SOLAR ENERGY↗
NASA NTRS1992

Physiological asymmetry in etiolated pea epicotyls: relation to patterns of auxin distribution and phototropic behavior

Etiolated pea seedlings require transformation of Pr phytochrome to Pfr before they display optimal phototropic response to unilateral blue light. This study investigates the possible role of auxin transport in explaining these phenomena. Labeled [2-14C]IAA applied to the intact terminal buds of dark-grown and red light-treated pea seedlings was measured 210 min later on the shaded and illuminated sides of the epicotyl as a function of direction and duration of irradiation with blue light. Totally darkened epicotyls show an asymmetry in distribution of radioactivity in the upper growth zone of the epicotyl, in favor of the side under the concave part of the apical hook. Red light, which greatly potentiates curvature toward subsequent unilateral blue light, lowers this asymmetry. Blue light directed to the epicotyl of red-pretreated plants in a plane parallel to the hook and from the side bearing the convex portion of the hook induces positive phototropic curvature as well as a surplus of radioactivity on the illuminated side of the upper epicotyl and on the shaded side of the lower growth zone of the epicotyl. Light directed to the side bearing the concave part of the hook also causes an accumulation of counts in the upper part of the lighted side but produces neither curvature of the epicotyl nor accumulation of counts in the lower shaded side. Because of this built-in physiological asymmetry in the growth zone just below the apical hook, it is difficult to explain the effects of red and blue light on curvature in terms of patterns of auxin distribution alone.

NASA Program Space Biology↗
NASA NTRS2008

Deflection-Compensating Beam for use inside a Cylinder

A design concept for a beam for a specific application permits variations and options for satisfying competing requirements to minimize certain deflections under load and to minimize the weight of the beam. In the specific application, the beam is required to serve as a motion-controlled structure for supporting a mirror for optical testing in the lower third portion of a horizontal, cylindrical vacuum chamber. The cylindrical shape of the chamber is fortuitous in that it can be (and is) utilized as an essential element of the deflection-minimizing design concept. The beam is, more precisely, a table-like structure comprising a nominally flat, horizontal portion with vertical legs at its ends. The weights of the beam and whatever components it supports are reacted by the contact forces between the lower ends of the legs and the inner cylindrical chamber wall. Whereas the bending moments arising from the weights contribute to a beam deflection that is concave with its lowest point at midlength, the bending moments generated by the contact forces acting on the legs contribute to a beam deflection that is convex with its highest point at midlength. In addition, the bending of the legs in response to the weights causes the lower ends of the legs to slide downward on the cylindrical wall. By taking the standard beam-deflection equations, combining them with the geometric relationships among the legs and the horizontal portion of the beam, and treating the sliding as a component of deflection, it is possible to write an equation for the net vertical deflection as a function of the load and of position along the beam. A summary of major conclusions drawn from the equation characterization is included.

Goodman, Dwight↗
DOE OSTI2023

Machine learning guided discovery of superconducting calcium borocarbides

Pursuit of superconductivity in light-element systems at ambient pressure is of great experimental and theoretical interest. In this work, we combine a machine learning (ML) method with first-principles calculations to efficiently search for the energetically favorable ternary Ca-B-C compounds. Three layered borocarbides (stable CaBC 5 and metastable Ca 2 BC 11 and CaB 3 C 3 ) are predicted to be phonon-mediated superconductors at ambient pressure. The stable CaBC 5 and the low-energy metastable Ca 2 BC 11 (with formation energy only 9.5 meV/atom above the convex hull) have a superconducting T c of 5.2 and 8.9 K, respectively. While the hexagonal CaB 3 C 3 possesses a T c of 26.1 K, it is metastable with formation energy of 153 meV/atom above the convex hull. The ML-guided approach opens up a way for greatly accelerating the discovery of new high-T c superconductors.

36 MATERIALS SCIENCE↗
DOE OSTI2021

RhizoVision Explorer: open-source software for root image analysis and measurement standardization

Abstract Roots are central to the function of natural and agricultural ecosystems by driving plant acquisition of soil resources and influencing the carbon cycle. Root characteristics like length, diameter and volume are critical to measure to understand plant and soil functions. RhizoVision Explorer is an open-source software designed to enable researchers interested in roots by providing an easy-to-use interface, fast image processing and reliable measurements. The default broken roots mode is intended for roots sampled from pots and soil cores, washed and typically scanned on a flatbed scanner, and provides measurements like length, diameter and volume. The optional whole root mode for complete root systems or root crowns provides additional measurements such as angles, root depth and convex hull. Both modes support providing measurements grouped by defined diameter ranges, the inclusion of multiple regions of interest and batch analysis. RhizoVision Explorer was successfully validated against ground truth data using a new copper wire image set. In comparison, the current reference software, the commercial WinRhizo™, drastically underestimated volume when wires of different diameters were in the same image. Additionally, measurements were compared with WinRhizo™ and IJ_Rhizo using a simulated root image set, showing general agreement in software measurements, except for root volume. Finally, scanned root image sets acquired in different labs for the crop, herbaceous and tree species were used to compare results from RhizoVision Explorer with WinRhizo™. The two software showed general agreement, except that WinRhizo™ substantially underestimated root volume relative to RhizoVision Explorer. In the current context of rapidly growing interest in root science, RhizoVision Explorer intends to become a reference software, improve the overall accuracy and replicability of root trait measurements and provide a foundation for collaborative improvement and reliable access to all.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1984

Asteroid Lightcurve Inversion

The application of convex profile inversion (CPI) to the interpretation of asteroid lightcurves is discussed. This technique investigates the problem of extracting information about an asteroid's shape from its lightcurve. Whenever four ideal conditions are met, P is an estimator for the asteroids mean cross section C, a convex set defined as the average of all cross sections C(Z) cut by planes a distance z above the asteroids equatorial plane. C is therefore a 2-D average of the asteroids 3-D shape. The method is tested by inverting lightcurves generated analytically for geometrically scattered ellipsoids (GSE's) with semiaxes a or = B or = C. Using a defined 'distance measure' to quantify the difference between any two profiles, the deviation of P from C for GSE's as a function of lightcurve noise level, rotation phase sampling interval delta theta, and departure from ideal conditions is calibrated. The distance between P and a circle provides a gauge of the asteroid's nonsphericity and incorporates all the information contained in the lightcurve.

Ostrow, S. J.↗
DOE OSTI2022

A hybrid architecture for volt-var control in active distribution grids

Modern active distribution grids are characterized by the increasing penetration of distributed energy resources (DERs). The proper coordination and scheduling of a large numbers of these small-scale and spatially distributed DERs is necessary, and warrants the use of novel distributed approaches. In this paper, we propose a hybrid volt-var control architecture for the distribution grid, which leverages existing centralized and local approaches to planning, decision making, and control, and augments it with distributed optimization and distributed control for DER management. First, we propose a convex model to describe the power physics of distribution grids of meshed topology and unbalanced structure, based on current injection and McCormick Envelopes. Second, we employ the distributed proximal atomic coordination (PAC) algorithm to coordinate DERs to provide voltage support. We implement volt-var optimization by optimally coordinating DERs including PV smart inverters and demand response. We present results using the IEEE-34 bus network, using real data from a distribution feeder in Hawaii, to model load and PV generation. Different levels of DER penetration and objective functions are simulated. Finally, our results show the need for the coordination of DERs to improve voltage profiles, even in networks with existing voltage control devices. Further, we show the need for flexible reactive power capabilities to achieve desired grid performance.

24 POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRS1985

Theoretical analysis of Wolter/LSM X-ray telescope systems

A ray tracing analysis has been performed for the spectral slicing zoom X-ray telescope for configurations in which a convex layered synthetic microstructure (LSM) optic is placed in front of the prime focus or a concave LSM optic is placed behind the prime focus. The analysis has considered the geometrical shape of the LSM optic to be either a hyperboloid, sphere, ellipsoid or constant optical path aspheric element for two configurations of the glancing incidence X-ray telescope: the ATM Experimental S-056 Wolter I system and the Stanford/MSFC Wolter-Schwarzchild nested system. For the different systems the RMS blur circle radii, the point spread function (PSF), the full width half maximum (FWHM) of the PSF have been evaluated as a function of field angle and magnification of the secondary to determine resolution of the system. The effects of decentration and tilt of the selected LSM element on the performance of the system have been studied to determine mounting and alignment tolerances.

Shealy, D. L.↗
DOE OSTI2020

Crystal Structure Prediction of Binary Alloys via Deep Potential

Predicting crystal structure has been a challenging problem in physics and materials science for a long time. A reliable energy calculation engine combined with an efficient global search algorithm, such as particle swarm optimization algorithm or genetic algorithm, is needed to conduct crystal structure prediction. In recent years, machine learning-based interatomic potential energy surface models have been proposed, potentially allowing us to perform crystal structure prediction for systems with the accuracy of density functional theory (DFT) and the speed of empirical force fields. In this paper, we employ a previously developed Deep Potential model to predict the intermetallic compound of the aluminum–magnesium system, and find six meta-stable phases with negative or nearly zero formation energy. In particular, Mg 12 Al 8 shows excellent ductility and Mg 5 Al 27 has a high Young's modulus. Based on our benchmark results, we propose a relatively robust structure screening criterion that selects potentially stable structures from the Deep Potential-based convex hull and performs DFT refinement. By using this criterion, the computational cost needed to construct the convex hull with ab initio accuracy can be dramatically reduced.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2010

A Review of Discrete Element Method (DEM) Particle Shapes and Size Distributions for Lunar Soil

As part of ongoing efforts to develop models of lunar soil mechanics, this report reviews two topics that are important to discrete element method (DEM) modeling the behavior of soils (such as lunar soils): (1) methods of modeling particle shapes and (2) analytical representations of particle size distribution. The choice of particle shape complexity is driven primarily by opposing tradeoffs with total number of particles, computer memory, and total simulation computer processing time. The choice is also dependent on available DEM software capabilities. For example, PFC2D/PFC3D and EDEM support clustering of spheres; MIMES incorporates superquadric particle shapes; and BLOKS3D provides polyhedra shapes. Most commercial and custom DEM software supports some type of complex particle shape beyond the standard sphere. Convex polyhedra, clusters of spheres and single parametric particle shapes such as the ellipsoid, polyellipsoid, and superquadric, are all motivated by the desire to introduce asymmetry into the particle shape, as well as edges and corners, in order to better simulate actual granular particle shapes and behavior. An empirical particle size distribution (PSD) formula is shown to fit desert sand data from Bagnold. Particle size data of JSC-1a obtained from a fine particle analyzer at the NASA Kennedy Space Center is also fitted to a similar empirical PSD function.

Lane, John E.↗
DOE OSTI2024

Optimal Control of SOEC-Based Hydrogen Production Systems for Demand Response Using Deep Reinforcement Learning in Smart Grids

Solid oxide electrolysis cell (SOEC) hydrogen production technology can range in size from small, appliance-size equipment to large-scale, central production facilities that can be tied directly to renewable or non-greenhouse-gas-emitting forms of electricity production, making it an ideal resource for demand response (DR). The SOEC hydrogen production system is a complex integrated system that encompasses fluid dynamics, electrical dynamics, and electrochemical and thermal dynamics, all of which involve non-linearity and non-convexity. Proper control of the SOEC hydrogen production system is crucial to enable its participation in the DR program. Here, to overcome the difficulty of designing an explicit control law for such nonlinear systems with nonconvex optimization features in DR applications, deep reinforcement learning (DRL) is explored to achieve the optimal control of the SOEC system for DR participation. Specifically, a twin delayed deterministic policy gradient (TD3) control framework is applied to achieve optimal response performance during DR events by considering power tracking error and hydrogen production efficiency with a suitable reward function. Two case studies with grid connections for tracking different DR commands were investigated. The first case study involved operating conditions reaching the boundaries, while the second involved operating conditions within the boundaries. The results showed that the proposed DRL-based control for SOEC can track the DR signal in a timely manner while maintaining high energy efficiency.

08 HYDROGEN↗
DOE OSTI2022

Creating ground truth for nanocrystal morphology: a fully automated pipeline for unbiased transmission electron microscopy analysis

Control over colloidal nanocrystal morphology (size, size distribution, and shape) is important for tailoring the functionality of individual nanocrystals and their ensemble behavior. Despite this, traditional methods to quantify nanocrystal morphology are laborious. New developments in automated morphology classification will accelerate these analyses but the assessment of machine learning models is limited by human accuracy for ground truth, causing even unsupervised machine learning models to have inherent bias. Herein, we introduce synthetic image rendering to solve the ground truth problem of nanocrystal morphology classification. By simulating 2D images of nanocrystal shapes via a function of high-dimensional parameter space, we trained a convolutional neural network to link unique morphologies to their simulated parameters, defining nanocrystal morphology quantitatively rather than qualitatively. An automated pipeline then processes, quantitatively defines, and classifies nanocrystal morphology from experimental transmission electron microscopy (TEM) images. Using improved computer vision techniques, 42,650 nanocrystals were identified, assessed, and labeled with quantitative parameters, offering a 600-fold improvement in efficiency over best-practice manual measurements. Further, a classification algorithm was trained with a prediction accuracy of 99.5%, which can successfully analyze a range of concave, convex, and irregular nanocrystal shapes. The resulting pipeline was applied to differentiating two syntheses of nominally cuboidal CsPbBr 3 nanocrystals and uniquely classifying binary nickel sulfide nanocrystal phase based on morphology. This pipeline provides a simple, efficient, and unbiased method to quantify nanocrystal morphology and represents a practical route to construct large datasets with an absolute ground truth for training unbiased morphology-based machine learning algorithms.

77 NANOSCIENCE AND NANOTECHNOLOGY↗