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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 1,441 records · Page 80
All sourcesNASA NTRSDOE OSTI
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.↗
DOE OSTI2024

An OpenStreetMaps based tool to study the energy demand and emissions impact of electrification of medium and heavy-duty freight trucks

In this paper, we present the mathematical formulation of an OpenStreetMaps (OSM) based tool that compares the costs and emissions of long-haul medium and heavy-duty (M&HD) electric and diesel freight trucks, and determines the spatial distribution of added energy demand due to M&HD EVs. The optimization utilizes a combination of information on routes from OSM, utility rate design data across the United States, and freight volume data, to determine these values. In order to deal with the computational complexity of this problem, we formulate the problem as a convex optimization problem that is scalable to a large geographic area. In our analysis, we further evaluate various scenarios of utility rate design (energy charges) and EV penetration rate across different geographic regions and their impact on the operating cost and emissions of the freight trucks. Our approach determines the net emissions reduction benefits of freight electrification by considering the primary energy source in different regions. Such analysis will provide insights to policy makers in designing utility rates for electric vehicle supply equipment (EVSE) operators depending upon the specific geographic region and to electric utilities in deciding infrastructure upgrades based on the spatial distribution of the added energy demand of M&HD EVs. To showcase the results, a case study for the U.S. state of Texas is conducted.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
NASA NTRS2020

Multidisciplinary Design Optimization of Low-Boom Supersonic Aircraft with Mission Constraints

Conceptual design of low-boom supersonic aircraft is heavily dictated by aircraft volume and lift distributions. These unique design characteristics make it a challenge to enforce mission requirements (such as static margins and trim requirements) during design optimization. This low-boom design challenge is resolved by using reversed equivalent area targets for low-fidelity low-boom inverse design and a block coordinate optimization (BCO) method for multidisciplinary design optimization (MDO). The corresponding low-boom MDO problem includes aircraft mission constraints on ranges, cruise speeds, trim for low-boom cruise, static margins for takeoff/cruise/landing, takeoff/landing field lengths, approach velocity, and tail rotation angles for trim at takeoff/landing, as well as fuselage volume constraints for passengers and main gear storage. The BCO method is developed to optimally resolve the conflicts between the low-boom inverse design objective and other design constraints. This method is successfully applied to design a low-boom supersonic configuration that carries 40 passengers, flies a low-boom mission with cruise Mach of 1.6 and range of 2,500 nm, and cruises overwater at Mach 1.8 with range of 3,600 nm. The generated configuration satisfies all specified mission constraints and has the potential to match a reversed equivalent area target with ground noise level below 70 PLdB.

Multidisciplinary design optimization↗
DOE OSTI2024

Intelligent Partitioning based Fully Parallel AC Security-Constrained Optimal Power Flow

Today’s power grid is becoming more diverse and integrated with high-level distributed energy resources and smart control technologies that is creating a new set of grid management challenges in terms of large-scale, nonlinear, and non-convex problem modeling, complex and time-consuming computation, as well as difficult uncertainty handling. This project focused on solving a challenging multi-period security-constrained generation scheduling problem, which is of great importance for maximizing the social welfare of real-time dispatch, day-ahead market, as well as weekly planning of power systems. Our developed software explored parallel optimization algorithms for complex and realistic power system models, and develop fast, efficient, and robust grid optimization solutions on the high-performance computing platform that will enable increased grid economics, flexibility, resilience, as well as energy security in the United States.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Polycaprolactone‐Based Zinc Ink for High Conductivity Transient Printed Electronics and Antennas

Abstract Distributed sensors and electronics can be used in agriculture to optimize crop management and improve environmental outcomes. Electronic devices in these outdoor spaces require medium to long range (>1m) wireless communication of data over several weeks or months, which in turn requires high conductivity (1 × 10 5 Sm −1 ) antennas. Printed bioinert or ecoresorbable conductors, comprising carbon, magnesium, or zinc fillers, typically exhibit conductivity on the order of 10–1000 Sm −1 and lifetimes from a few hours to a few days. A print‐based fabrication process for chemically treated zinc traces, which achieves conductivity of up to 6 × 10 5 Sm −1 is reported here. The ink formulation uses a non‐water‐soluble soil biodegradable polycaprolactone binder. The ink and printing processes reported here led to stable conductive traces that are used in ultra high frequency radio frequency identification (UHF‐RFID) folded dipole antennas operating at 915 MHz. The conductivity of the printed traces is maintained for over 70 days in ambient environments when traces are protected by a biodegradable beeswax encapsulation layer.

Baumbauer, Carol L.↗
DOE OSTI2020

GPU-acceleration of the ELPA2 distributed eigensolver for dense symmetric and hermitian eigenproblems

The solution of eigenproblems is often a key computational bottleneck that limits the tractable system size of numerical algorithms, among them electronic structure theory in chemistry and in condensed matter physics. Large eigenproblems can easily exceed the capacity of a single compute node, thus must be solved on distributed-memory parallel computers. We here present GPU-oriented optimizations of the ELPA two-stage tridiagonalization eigensolver (ELPA2). On top of cuBLAS-based GPU offloading, we add a CUDA kernel to speed up the back-transformation of eigenvectors, which can be the computationally most expensive part of the two-stage tridiagonalization algorithm. Furthermore, we benchmark the performance of this GPU-accelerated eigensolver on two hybrid CPU–GPU architectures, namely a compute cluster based on Intel Xeon Gold CPUs and NVIDIA Volta GPUs, and the Summit supercomputer based on IBM POWER9 CPUs and NVIDIA Volta GPUs. Consistent with previous benchmarks on CPU-only architectures, the GPU-accelerated two-stage solver exhibits a parallel performance superior to the one-stage counterpart. Finally, we demonstrate the performance of the GPU-accelerated eigensolver developed in this work for routine semi-local KS-DFT calculations comprising thousands of atoms.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Unifying Energy-Management Problems for Inverter-Based Power Networks

This paper outlines a suite of energy-management problems for inverter-based power networks from the vantage point of optimal control and (non)linear optimization. The problems are categorized based on timescales dictated by the network dynamics, and organized methodologically based on the problem complexity. A growing body of literature has addressed problems in this domain, albeit, with poorly motivated assumptions and behavioral models that obscure precise device behavior. With a combination of circuit- and control-theoretic lenses, we establish appropriate dynamic models for the networked resources, illustrate how common engineering assumptions arise, uncover how problems are linked, and postulate open challenges.

(non)linear optimization↗
DOE OSTI2025

Rehydration of metastudtite in the alteration kinetics of α– and β–U 3 O 8 in dilute aqueous solutions of hydrogen peroxide

The formation of alteration phases on uranium ore concentrates and used nuclear fuels under oxidizing conditions is key to understanding the potential mobility of radionuclides in the environment and designing optimal storage conditions of materials. However, the time-dependent distribution of alteration phases on α– and β–U 3 O 8 under oxidizing conditions has yet to be explored. Here, in this study, crystalline powders of α– and β–U 3 O 8 were submerged in aqueous solutions of hydrogen peroxide (1.6 × 10 −1 to 5.4 × 10 −5 M) with aliquots of solution and solid removed for analysis at 1, 8, 15, 22, 29, 36, 46, 58, 71, and 83 days. Within one day there is significant alteration of U 3 O 8 to the uranyl peroxide metastudtite, [(UO 2 )(O 2 )(H 2 O) 2 ], that is replaced by studtite, [(UO 2 )(O 2 )(H 2 O) 2 ]·2H 2 O, within a week regardless of the polymorph of U 3 O 8 or the initial concentration of H 2 O 2 in solution, as determined by partial least squares regression (PLSR) of Raman spectra collected from the solids. A dissolution/reprecipitation mechanism is proposed for both the alteration of U 3 O 8 to metastudtite and the subsequent alteration of both U 3 O 8 and metastudtite to studtite. The two polymorphs of U 3 O 8 exhibit similar rates and extents of alteration over time. The rehydration of metastudtite to studtite has not been previously reported and highlights the need for future work to determine the mechanism by which metastudtite is converted to studtite and what other conditions facilitate this rehydration.

Alteration of U3O8↗
DOE OSTI2024

Heteroatom anchoring to enhance electrochemical reversibility for high-voltage P2-type oxide cathodes of sodium-ion batteries

P2-type cathode has received extensive attention due to its faster Na+ diffusion and a high theoretical capacity in sodium-ion batteries (SIBs). However, undesirable phase transformations have induced dramatic capacity decay of SIBs during the cycling process. In this study, heteroatom anchoring through Cu/Mg dual doping is introduced into P2-type Na 0.67 Ni 0.33 Mn 0.67 O 2 cathode to enhance high-voltage electrochemical reversibility and modulate interfacial Na + kinetics. Further, the as-prepared Na 0.67 Ni 0.23 Mg 0.05 Cu 0.05 Mn 0.67 O 2 exhibits an outstanding capacity retention (83.4% after 2000 cycles at 10C) and rate performance (73 mAh g -1 at 10C, accounting for 58.7% of that at 0.1 C) over the voltage range of 2.5–4.4 V. Intensive explorations further manifest that the modified mechanism of dual-ion doping strategy is attributed to the synergistic coupling effect of a substantial change in Na occupancy distribution and an increase in oxygen vacancy buffer. Thus, the optimized cathode expedites Na + diffusion and reduces detrimental phase transformation, which favors high-rate performance and long-term cycling stability. This study develops a route to rationally design high-voltage cathode materials for SIBs.

25 ENERGY STORAGE↗
DOE OSTI2021

SHarD: A beam dynamics simulation code for dielectric laser accelerators based on spatial harmonic field expansion

In order to demonstrate acceleration of electrons to relativistic scales by an on chip dielectric laser accelerator (DLA), a ponderomotive focusing scheme capable of capturing and transporting electrons through nanometer-scale apertures over extended interaction lengths has been proposed. Here we present a Matlab-based numerical code (SHarD) utilizing a spatial harmonic expansion of the fields within the dielectric structure to simulate the evolution of the beam phase space distribution in this scheme. The code can be used to optimize key-parameters for the accelerator performance such as the final energy, transverse spot size evolution and total number of electrons accelerated through currently fabricated structures. Eventually, the simulation model will be applied to inform the phase mask profile to be added to a pulse front tilt drive laser pulse using a liquid crystal mask in the experimental setup being assembled at UCLA Pegasus Laboratory.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

Mechanism of Vapor-Phase Infiltration of Organometallic Hf in Poly(Methyl Methacrylate) for Hybrid Resist Applications

Inorganic–organic hybrid thin films synthesized by vapor-phase infiltration (VPI) of metal oxides into organic photoresists, such as poly(methyl methacrylate) (PMMA), have recently demonstrated their utility in extreme ultraviolet lithography, critical for angstrom-era semiconductor device miniaturization. Hafnium oxide infiltration has been reported recently for this purpose, but its detailed VPI mechanism has remained largely unexplored. In this study, we investigated the VPI characteristics and mechanisms of tetrakis(dimethylamido)hafnium (TDMAHf)─the hafnium precursor predominantly used for VPI in the field─into PMMA and examined its impact on electron-beam lithography (EBL) exposure behavior. VPI was performed at temperatures ranging from 85 to 150 °C, with chemical interactions characterized using infrared reflection-absorption spectroscopy, and resist patterning performance was evaluated through EBL dose-sensitivity assessments. The results indicate that TDMAHf forms a reversible adduct with PMMA at temperatures up to 120 °C, whereas at 150 °C, covalent bond formation occurs, most likely via dealkylation that leads to acetate formation. EBL studies reveal that resist sensitivity is influenced by both infiltration temperature and developer selection, with aqueous isopropyl alcohol development demonstrating enhanced sensitivity compared to organic solvent-based development. The optimized infiltration protocol at 120 °C ensures a uniform inorganic distribution without compromising resist dissolution. These findings not only help refine hybrid resist patterning performance but also offer insights potentially applicable to the VPI of other homoleptic metal-amide organometallic VPI precursors that include TDMA ligands.

36 MATERIALS SCIENCE↗
DOE OSTI2025

3D Printing of Polyelectrolyte Complex-Integrated Photocurable Hydrogel Resins

In this study, we developed a photocurable hydrogel resin incorporating a polyelectrolyte complex (PEC) for 3D printing. Acrylamide-based monomers were formulated with varying PEC contents (0–15 wt %) in an aqueous KBr medium to fabricate patterned porous hydrogel structures. The morphology of printed hydrogels was characterized by field-emission scanning electron microscopy and energy-dispersive X-ray spectroscopy. Notably, the PEC5 and PEC10 formulations exhibited optimal thermal stability and compressive properties, attributed to the homogeneous distribution of PEC domains within the hydrogel matrix. Furthermore, dye adsorption experiments demonstrated excellent removal efficiency, highlighting the potential of PEC-containing hydrogels for environmental remediation applications, particularly in the treatment of dye-contaminated wastewater.

Yang, Jinchul [University of Tennesse Knoxville]↗
DOE OSTI2022

Deciphering the Mechanistic Role of Individual Oxide Phases and Their Combinations in Supported Mn–Na 2 WO 4 Catalysts for Oxidative Coupling of Methane

Oxidative coupling of methane (OCM) is an attractive direct route for upgrading methane to valuable chemicals. In this study, Temporal Analysis of Products (TAP) and steady state experiments are conducted to understand the role of individual oxide phases and their combinations in supported Mn-Na 2 WO 4 /SiO 2 catalysts for OCM. The results from TAP transient kinetic studies indicate that Mn plays an important role in promoting gas phase oxygen activation, while NaO x /SiO 2 and WO x /SiO 2 are relatively inert towards gas phase oxygen and methane activation. However, the supported catalyst combining Na and W in the form Na 2 WO 4 show enhanced gas phase oxygen activation exhibiting a much lower oxygen activation energy (148 kJ/mol) and enhanced activity toward methane activation as compared to the individual supported oxide catalysts. Addition of Mn to Na 2 WO 4 /SiO 2 further decreases the oxygen activation energy by 40 kJ/mol. Moreover, methane activation is also enhanced with CH 3 as the main intermediate but, with increasing Mn content, more CH 2 intermediates are observed. Different forms of oxygen (both dioxygen and atomic) are detected on the catalyst surface using isotopic pump/probe pulsing and their distribution is found to depend on the catalyst composition. An optimal Mn content in the Na 2 WO 4 /SiO 2 catalyst system is needed to enhance the amount of dioxide surface species (e.g., superoxide 16 O 2 - or peroxide 16 O 2 2- ) associated with the Na 2 WO 4 leading to high C 2 selectivity for OCM. When the Mn content is too high, the larger MnOx domains are shown to contribute to the formation of higher concertation of monoxide surface species that lead to nonselective OCM pathways. This insight from transient kinetic characterization using TAP combined with conventional steady state studies, provides a deeper understanding of the role of individual oxide phases and their combination on supported catalysts toward the formation of intermediate surface species and their impact on the OCM reaction mechanism. This knowledge is critical toward designing superior catalyst formulations for OCM.

10 SYNTHETIC FUELS↗
DOE OSTI2023

Accurate prediction of oxygen vacancy concentration with disordered A-site cations in high-entropy perovskite oxides

Abstract Entropic stabilized ABO 3 perovskite oxides promise many applications, including the two-step solar thermochemical hydrogen (STCH) production. Using binary and quaternary A-site mixed {A}FeO 3 as a model system, we reveal that as more cation types, especially above four, are mixed on the A-site, the cell lattice becomes more cubic-like but the local Fe–O octahedrons are more distorted. By comparing four different Density Functional Theory-informed statistical models with experiments, we show that the oxygen vacancy formation energies ( $${E}_{V}^{f}$$ E V f ) distribution and the vacancy interactions must be considered to predict the oxygen non-stoichiometry ( δ ) accurately. For STCH applications, the $${E}_{V}^{f}$$ E V f distribution, including both the average and the spread, can be optimized jointly to improve Δ δ (difference of δ between the two-step conditions) in some hydrogen production levels. This model can be used to predict the range of water splitting that can be thermodynamically improved by mixing cations in {A}FeO 3 perovskites.

08 HYDROGEN↗
DOE OSTI2021

Anisotropic colloidal interactions & assembly in AC electric fields

In this work, we match experimental and simulated configurations of anisotropic epoxy colloidal particles in high frequency AC electric fields by identifying analytical potentials for dipole-field and dipole-dipole interactions. We report an inverse Monte Carlo simulation algorithm to determine optimal fits of analytical potentials by matching simulated and experimental distribution functions for non-uniform liquid, liquid crystal, and crystal microstructures in varying amplitude electric fields. Two potentials that include accurate particle volume and dimensions along with a concentration dependent prefactor quantitatively capture experimental observations. At low concentrations, an effective ellipsoidal point dipole potential works well, whereas a novel stretched point dipole potential is found to be suitable at all concentrations, field amplitudes, and degrees of ordering. The simplicity, accuracy, and adjustability of the stretched point dipole potential suggest it can be applied to model field mediated microstructures and assembly of systematically varying anisotropic particle shapes.

42 ENGINEERING↗
DOE OSTI2021

Scaling of silicon nanoparticle growth in low temperature flowing plasmas

Low temperature plasmas are an emerging method to synthesize high quality nanoparticles (NPs). An established and successful technique to produce NPs is using a capacitively coupled plasma (CCP) in cylindrical geometry. Although a robust synthesis technique, optimizing or specifying NP properties using CCPs, is challenging. In this paper, results from a computational investigation for the growth of silicon NPs in flowing inductively coupled plasmas (ICPs) using Ar/SiH 4 gas mixtures of up to a few Torr are discussed. ICPs produce more locally constrained and quiescent plasma potentials. These positive plasma potentials produce an electrostatic trap for negatively charged NPs, which can significantly extend the residence time of NPs in the plasma, which in turn provides a controllable period for particle growth. The computational platforms used in this study consist of a two-dimensional plasma hydrodynamics model, a three-dimensional nanoparticle growth and trajectory tracking model, and a molecular dynamics simulation for deriving reactive sticking coefficients of silane radicals on Si NPs. Trends for the nanoparticle growth as a function of SiH 4 inlet fraction, gas residence time, energy deposition per particle, pressure, and reactor diameter are discussed. The general path for particle synthesis is the trapping of small NPs in the positive electrostatic potential, followed by entrainment in the gas flow upon reaching a critical particle size. Optimizing or controlling NP synthesis then depends on the spatial distribution of plasma potential, the density of growth species, and the relative time that particles spend in the electrostatic trap and flowing through higher densities of growth species upon leaving the trap.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Data-centric machine learning in quantum information science

Abstract We propose a series of data-centric heuristics for improving the performance of machine learning systems when applied to problems in quantum information science. In particular, we consider how systematic engineering of training sets can significantly enhance the accuracy of pre-trained neural networks used for quantum state reconstruction without altering the underlying architecture. We find that it is not always optimal to engineer training sets to exactly match the expected distribution of a target scenario, and instead, performance can be further improved by biasing the training set to be slightly more mixed than the target. This is due to the heterogeneity in the number of free variables required to describe states of different purity, and as a result, overall accuracy of the network improves when training sets of a fixed size focus on states with the least constrained free variables. For further clarity, we also include a ‘toy model’ demonstration of how spurious correlations can inadvertently enter synthetic data sets used for training, how the performance of systems trained with these correlations can degrade dramatically, and how the inclusion of even relatively few counterexamples can effectively remedy such problems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗