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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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Simulating Diverse HEP Workflows on Heterogeneous Architectures

We evaluate key patterns and estimate throughput bounds of simulated transformation of conventional high energy physics (HEP) data processing workflows to heterogeneous equivalents. The simulation parameter space includes the number of offloaded tasks, CPU/accelerator ratios of intra-task computations, offload latencies, and run time efficiency of offloaded computations. The simulation is performed for a diverse set of state-of-the-art event reconstruction scenarios from ATLAS, LHCb and CMS - the frontier HEP experiments of the Large Hadron Collider project.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Gradient-Descent-Based Learning Gain for Backstepping Controller and Disturbance Observer of Nonlinear Systems

This paper proposes a gradient-descent-based learning (GL) gain for backstepping controller and disturbance observer (DOB) of nonlinear system. The proposed method consists of the GL gain update law, controller, and DOB. The GL gain update law is proposed to adapt the control gain and DOB gain according to the direction that minimizes the cost function. The mathematical analysis reveals that the GL gain always has a positive sign and upper bound. The controller is designed via a backstepping procedure to track the desired output with GL control gain. The DOB is designed to estimate the unknown external disturbance with the GL DOB gain. Because the control and DOB gains are simultaneously tuned to achieve improved performance, the time consumption for tuning can be reduced. In addition, the peaking phenomenon can be avoided initially by a small initial value of GL gains. The stability of the closed-loop system is guaranteed using the input-to-state stability property. The performance of the proposed method was validated via simulations and experiments using a DC motor.

42 ENGINEERING↗
DOE OSTI2020

Unexpected Conformational Behavior of Poly(poly(ethylene glycol) methacrylate)-Poly(propylene carbonate)-Poly(poly(ethylene glycol) methacrylate) (PPEGMA-PPC-PPEGMA) Amphiphilic Block Copolymers in Micellar Solution and at the Air-Water Interface

Self-assemblies (bulk micelles and Langmuir monolayers) of a new amphiphilic block copolymer, poly(poly(ethylene glycol) methacrylate)-poly(propylene carbonate)-poly(poly(ethylene glycol) methacrylate) (PPEGMA-PPC-PPEGMA), were investigated in dilute aqueous solution and at the air-water interface. An important feature that distinguishes PPEGMA-PPC-PPEGMA from conventional linear PEG-based polymer surfactants is that in the hydrophilic PPEGMA block the PEG moieties exist as side chains attached to the poly(methacrylate) (PMA) backbone. This study was performed using three PPEGMA-PPC-PPEGMA samples having an identical PPC molecular weight (5.6 kDa) and different PPEGMA molecular weights (7.3, 2.8 and 2.1 kDa on either side) (named as “G7C6G7”, “G3C5G3”, and “G2C6G2”, respectively). Cryo-TEM images revealed that G2C6G2 micelles form large clusters, whereas G7C6G7 micelles exist as unimers; the behavior of G3C6G3 is intermediate. The average core surface distance between two adjacent G2C6G2 micelles in a cluster was estimated to be only about 3.7 nm, which suggests that in the micelle corona layer only the PEG side chains (but not the PMA backbone) exist as hydrated brush chains. A calculation showed that at the small micelle separation distance observed, the van der Waals attractive forces become significant, and are thus likely responsible for the cluster formation. Steady shear rheometry measurements confirmed that G2C6G2 micelles are indeed only weakly bound in clusters, and these micelle clusters are thus prone to breakup even under mild steady shear. The micelle breakup force estimated from the shear viscosity data is in reasonable agreement with an estimate obtained from the theoretical van der Waals interaction potential. Langmuir monolayers formed at the air-water interface by PPEGMA-PPC-PPEGMA were also characterized; surface pressure-area measurements were performed. Detailed features of the surface pressure-area isotherms further supported that only the PEG side chains are hydrated in the subphase, while the PMA backbone remains unhydrated and situated on the water surface.

Lee, Jaewon↗
DOE OSTI2023

Nuclear Criticality Experiments Research Center Futures: A Report of a Workshop held September 6-9, 2022, Los Alamos, NM, November, 2022

Experiments and training with critical assemblies and fissionable material (at or near the critical state) that explore reactivity phenomena are central to a number of national security challenges. From fission energy to nuclear weapons to a broad suite of scientific challenges, it is clear that additional capacity and capability are needed. The National Criticality Experiments Research Center (NCERC) marked 10 years of operations in 2021. This anniversary was an opportune time to celebrate our successes and progress, and to evaluate the remaining and emergent challenges. Against this backdrop, a workshop of approximately 140 national and international leaders in nuclear research was convened in Los Alamos, New Mexico to explore “NCERC Futures.” Therefore, the present workshop focused specifically on needed capabilities and tools to meet the research challenges in eight topical mission areas served by NCERC. As each Topical Group summarized their discussions in the out brief, it was recognized that key challenges could be met through enabling infrastructure investments and new critical assemblies. Enabling infrastructure includes staffing, additional space/buildings, developing an agile bounding safety basis, the ability to keep pace with technological advances in detectors and data acquisition systems (allowing use of those with Bluetooth™ and similar technologies), an expanded set of materials options (especially plutonium), a “Plug and Play” design and implementation mindset, and a facility that enabled free-field measurements. The new critical assemblies that were identified as having the most impact were a bare plutonium (Pu) Critical Assembly, a Horizontal Split Table (HST), a Super Comet, and a Uranium Solution Burst Assembly. NECRC is a unique, one-of-a-kind facility in the United States. If all the improvements were to be made, NCERC would enable the United States and its partners to address many important research questions related to criticality. These include but are not limited to: (1) Covering the entire neutron energy spectrum for both highly enriched uranium (HEU) and Pu in configurations for virtually all conceivable applications; (2) Performing multi-physics solution experiments and irradiations with a Uranium Solution Burst Assembly, which more closely resembles actual criticality accidents; (3) Conducting free-field experiments to make basic fission physics measurements and much cleaner benchmarks with various experimental observables; and (4) Providing more training classes and more experiments annually at greater cost efficiency enabled by additional buildings and machines and an agile, bounding, risk-balanced Safety Basis. In the end, workshop attendees enthusiastically concluded that NCERC Futures are bright and the workshop helped to identify a roadmap of capability gaps that need to be addressed. This report documents the results of those efforts.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Grand challenges in the design, manufacture, and operation of future wind turbine systems

Abstract. Wind energy is foundational for achieving 100 % renewable electricity production, and significant innovation is required as the grid expands and accommodates hybrid plant systems, energy-intensive products such as fuels, and a transitioning transportation sector. The sizable investments required for wind power plant development and integration make the financial and operational risks of change very high in all applications but especially offshore. Dependence on a high level of modeling and simulation accuracy to mitigate risk and ensure operational performance is essential. Therefore, the modeling chain from the large-scale inflow down to the material microstructure, and all the steps in between, needs to predict how the wind turbine system will respond and perform to allow innovative solutions to enter commercial application. Critical unknowns in the design, manufacturing, and operability of future turbine and plant systems are articulated, and recommendations for research action are laid out. This article focuses on the many unknowns that affect the ability to push the frontiers in the design of turbine and plant systems. Modern turbine rotors operate through the entire atmospheric boundary layer, outside the bounds of historic design assumptions, which requires reassessing design processes and approaches. Traditional aerodynamics and aeroelastic modeling approaches are pressing against the limits of applicability for the size and flexibility of future architectures and flow physics fundamentals. Offshore wind turbines have additional motion and hydrodynamic load drivers that are formidable modeling challenges. Uncertainty in turbine wakes complicates structural loading and energy production estimates, both around a single plant and for downstream plants, which requires innovation in plant operations and flow control to achieve full energy capture and load alleviation potential. Opportunities in co-design can bring controls upstream into design optimization if captured in design-level models of the physical phenomena. It is a research challenge to integrate improved materials into the manufacture of ever-larger components while maintaining quality and reducing cost. High-performance computing used in high-fidelity, physics-resolving simulations offer opportunities to improve design tools through artificial intelligence and machine learning, but even the high-fidelity tools are yet to be fully validated. Finally, key actions needed to continue the progress of wind energy technology toward even lower cost and greater functionality are recommended.

17 WIND ENERGY↗
DOE OSTI2021

Power spectrum and form factor in random diagonal matrices and integrable billiards

Triggered by a controversy surrounding a universal behavior of the power spectrum in quantum systems exhibiting regular classical dynamics, we focus on a model of random diagonal matrices (RDM), often associated with the Poisson spectral universality class, and examine how the power spectrum and the form factor get affected by two-sided truncations of RDM spectra. Having developed a nonperturbative description of both statistics, we perform their detailed asymptotic analysis to demonstrate explicitly how a traditional assumption (lying at the heart of the controversy) – that the power spectrum is merely determined by the spectral form factor – breaks down for truncated spectra. This observation has important consequences as we further argue that bounded quantum systems with integrable classical dynamics are described by heavily truncated rather than complete RDM spectra. High-precision numerical simulations of semicircular and irrational rectangular billiards lend independent support to these conclusions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Overview of oxygen opacity experiments at the National Ignition Facility and investigation of potential systematic errors

Experiments to measure oxygen opacity at stellar interior conditions have been performed at the National Ignition Facility in a Discovery Science campaign. These experiments utilize the Opacity-on-NIF platform with a sample comprised of O, Mg, and Si. The spectral data from the Opacity Spectrometer cover the 1000–2000 eV photon energy range showing bound-free continuum absorption from O and line absorption from Mg and Si. DANTE and the Gated X-ray Detector are employed to measure the sample plasma’s temperature and density, respectively. Initial data show lower transmission than expected by theoretical models, raising questions of whether potential background or data uniformity concerns could produce systematic errors in the inferred transmission. Here, we investigate three concerns thought to be important for the oxygen opacity data, including instrumental scattered background, sample self-emission non-uniformity, and backlight continuum non-uniformity. Additionally, we show the effect of a recently developed method to account for 2nd order crystal reflection. The total effect of these concerns on one experiment is found to be small compared to the observed difference between the inferred transmission and a model calculation at the inferred temperature and density. Thus, we conclude that these potential sources of systematic error cannot account for the observed difference, increasing the likelihood of a real effect due to the high temperature and density conditions. However, because this is only a single experiment, we cannot make a firm conclusion. More experiments measuring the opacity and necessary calibrations are needed to assess the reproducibility and uncertainty of this result.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Arsenic stabilization performance of a novel starch-modified Fe-Mn binary oxide colloid

Arsenic (As) is an environmentally hazardous contaminant and can be a serious threat to human health. In China, remediation needs for a large number of As-contaminated sites renders a strong demand for efficient remedial reagents and cost effective approaches. In this study, a novel starch-modified Fe-Mn binary oxide (SFM), an amorphous colloidal material, has been synthesized as a remedial reagent and its As stabilization performance has been evaluated. A set of laboratory batch experiments were carried out by directly adding SFM of different dosages into three contaminated soils. Results demonstrated that SFM could transform As in soil from non-specifically and specifically sorbed fractions to the more stable form bounded to amorphous iron hydrous oxides, thus reducing the As concentration in TCLP leachates by 42.0-93.2%. Results from adsorption tests and microscopic analysis indicated that the interactions between SFM and As are mainly controlled by adsorption, oxidation, and precipitation processes. SFM has abundant surface hydroxyl groups, with excellent adsorption properties for both As(V) and As(III), with the maximum adsorption capacities of 160.63 and 284.64 mg/g respectively at pH 7.0. The adsorption process closely fitted pseudo second-order kinetics and Freundlich isotherm model. SFM could increase soil Eh and oxidize As(III) to As(V), which facilitated the As stabilization in soilColloidal iron-based material directly used for stabilization in As contaminated soils is reported here for the first time. Starch modification improves both the reactivity and mobility of SFM in soil. Our findings propose an efficient and convenient reagent for As remediation in soil.

Yan, Xiulan↗
DOE OSTI2026

Disentangling cation effects on ion mobility and structure in ionic liquid electrolytes

Ionic liquids (ILs) are low-temperature molten salts, where ion transport is primarily governed by ion–ion interactions. Yet, the impact of organic IL cations on critical electrolyte properties such as ion dissociation and overall transport behavior in lithium-salt-doped ILs remains poorly understood. Moreover, despite their critical role in designing IL-based electrolytes for energy storage applications, ion–ion interactions and ion-specific transport under an applied electrical potential are seldom quantified, largely due to the unique experimental and computational challenges involved. Herein, we compare transport properties obtained using 1 H, 7 Li, and 19 F pulsed-field gradient nuclear magnetic resonance (NMR) and electrophoretic NMR (eNMR) with those measured by electrochemical impedance spectroscopy. Non-equilibrium molecular dynamics (MD) simulations and eNMR confirm the presence of negatively charged [Li(TFSI) n ] (1−n) aggregates that migrate towards the positive electrode, resulting in negative lithium transference numbers. Equilibrium MD simulations reveal a vehicular Li ion transport mechanism facilitated by long-lived aggregates with Li + cations strongly bound to multiple TFSI − anions. Finally, we observe an inverse relationship between the apparent charge of the TFSI − anion in the neat IL, which is dictated by the IL cation, and Li + transport in the salt-doped systems. This highlights the opportunity to tune electrolyte performance by tailoring cation chemistry.

Li-ion batteries↗
DOE OSTI2020

High-temperature Majorana fermions in magnet-superconductor hybrid systems

Magnet-superconductor hybrid (MSH) structures represent one of the most promising platforms to realize, control, and manipulate Majorana modes using scanning tunneling methods. By depositing either chains or islands of magnetic atoms on the surface of a conventional, elemental superconductor such as Pb or Re, topological superconducting phases can emerge. They feature either localized Majorana bound states at the chain ends or dispersing chiral Majorana modes at the island's boundary. However, some of these experiments have not reached the spectral resolution to clearly distinguish between topological Majorana and trivial Shiba states due to very small superconducting gap sizes and experiments performed at sub-Kelvin temperatures. Here we consider superconducting substrates with unconventional spin-singlet pairing, including high-temperature d -wave and extended s -wave superconductors. We derive topological phase diagrams and compute edge states for cylinder and island geometries and discuss their properties. Several time-reversal invariant topological superconducting phases of the Zhang-Kane-Mele type are found and discussed. Addiotnally, we review one-dimensional MSH structures and show that parameters to realize topologically nontrivial magnetic chains embedded into a larger, two-dimensional substrate differ from the purely one-dimensional case. Quite generally we find that unconventional superconducting substrates work as well as the conventional s -wave substrates to realize topological phases. In particular, iron-based pnictide and chalcogenide superconductors are the most promising class of substrates for future high-temperature MSH systems.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Regeneration of anion-exchange resins for cyclic selenium removal from industrial wastewaters

Application of ion exchange for the removal of selenium (Se) oxyanions from industrial wastewaters is often limited by ineffective regeneration of the ion-exchange resins, particularly in complex systems containing competing ions, such as coal-ash leachate containing high-sulfate concentrations and heavy metal ions. Here, in this study, it was first demonstrated that while conventional regeneration with sodium chloride (NaCl) is effective for simulated wastewater, with ∼80% efficiency, NaCl fails to regenerate resin loaded with real industrial wastewater, achieving less than 20% efficiency. To overcome this challenge, a two-step regeneration process was investigated using a sodium carbonate (Na 2 CO 3 ) solution for elution, followed by a NaCl solution for restoration. Compared to the one-step NaCl regeneration, this integrated process restored more than 80% of the resin's capacity with real industrial wastewaters. Beyond demonstrating regeneration performance, this research emphasizes fundamental mechanistic interpretations of the observed regeneration behavior across different water matrices and experimental conditions. Particularly, accounting for pH-dependent carbonate speciation, it is proposed that the elution step exploits the resin's strong affinity for divalent carbonate ions to displace strongly bound contaminants, while the subsequent restoration step relies mainly on the mass action effects of chloride ions to regenerate the resin sites. The protocol was optimized to achieve rapid regeneration (<10 min) using moderate chemical concentrations (0.5 M) in treating real leachate. In batch cyclic experiments, Se regeneration reached nearly complete recovery after five consecutive sorption and desorption cycles, while in the fixed-bed system, the regeneration efficiency remained at approximately 80% after five cycles.

Anion-exchange resin↗
DOE OSTI2024

Advanced Method Optimization for Sampling and Analysis Instrumentation

This work presents a generalized approach for analytical method optimization that branches the gap between techniques historically employed and accurate modern optimization techniques suitable for various applications. The novelty of the described strategy is the utilization of multivariate, multiobjective optimization with Karush-Kuhn-Tucker conditions to bound the optimization space to solutions within the physical limitations of instrumentation. Briefly, the basic steps outlined in this paper are to (1) determine the objective(s) that should be maximized or minimized based on the goals of the analytical application, (2) conduct a screening experiment, (3) perform ANOVA to determine the parameters which have a statistically significant effect on the objective, (4) conduct an experiment (e.g., Box-Behnken design) to collect data for fitting the objective equation, and (5) determine the physical constraints of the parameters and solve the Lagrangian to determine the optimal method parameters. A broad approach to optimization target selection allows for robust method tuning to develop improved data sets amenable for chemometrics and machine learning algorithm development. Gas chromatography-mass spectrometry was selected as a use case due to its broad use across scientific fields and time-consuming method development involving numerous parameters. In conclusion, this strategy can reduce the cost of research, improve data quality, and enable the rapid development of new analytical technique.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Binding of Li + to Negatively Charged and Neutral Ligands in Polymer Electrolytes

Conceptually, single-ion polymer electrolytes (SIPE) with the anion bound to the polymer could solve major issues in Li-ion batteries, but their conductivity is too low. Experimentally, weakly interacting anionic groups have the best conductivity. To provide a theoretical basis for this result, density functional theory calculations of the optimized geometries and energies are performed for charged ligands used in SIPE. Comparison is made to neutral ligands found in dual-ion conductors, which demonstrate higher conductivity. Further, the free energy differences between adding and subtracting a ligand are small enough for the neutral ligands to have the conductivity seen experimentally. However, charged ligands have large barriers, implying that lithium transport will coincide with the slow polymer diffusion, as observed in experiments. Overall, SIPE will require additional solvent to achieve a sufficiently high conductivity. Additionally, the binding of mono- and bidentate geometries varies, providing a simple and clear reason that polarizable force fields are required for detailed interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Effect of a redox-mediating ligand shell on photocatalysis by CdS quantum dots

Semiconductor quantum dots (QDs) are efficient organic photoredox catalysts due to their high extinction coefficients and easily tunable band edge potentials. Despite the majority of the surface being covered by ligands, our understanding of the effect of the ligand shell on organic photocatalysis is limited to steric effects. We hypothesize that we can increase the activity of QD photocatalysts by designing a ligand shell with targeted electronic properties, namely, redox-mediating ligands. Herein, we functionalize our QDs with hole-mediating ferrocene (Fc) derivative ligands and perform a reaction where the slow step is hole transfer from QD to substrate. Surprisingly, we find that a hole-shuttling Fc inhibits catalysis, but confers much greater stability to the catalyst by preventing a build-up of destructive holes. We also find that dynamically bound Fc ligands can promote catalysis by surface exchange and creation of a more permeable ligand shell. Finally, we find that trapping the electron on a ligand dramatically increases the rate of reaction. Furthermore, these results have major implications for understanding the rate-limiting processes for charge transfer from QDs and the role of the ligand shell in modulating it.

Chemistry↗
DOE OSTI2025

Shear strength of a refractory high entropy alloy MoNbTaVW under high pressure

Radial X-ray diffraction (R-XRD) was performed in situ using a Panoramic Diamond Anvil Cell on the refractory high entropy alloy MoNbTaVW. The lattice parameters were determined through a Le Bail fit using a body centered cubic (BCC) lattice of symmetry $Im$$\overline{3}$$m$ (international space group number 229). Upper and lower bounds to the shear strength were determined up to 80 GPa nonhydrostatically using copper as a pressure standard. The equation of state was derived at the magic angle ψ = 54.7° and yielded a bulk modulus of K 0 = 220.8 ± 1.65 GPa. The experimental lattice parameters and bulk modulus match closely with corresponding density functional theory (DFT) calculations. The BCC phase remains stable up to the highest pressure of 80 GPa studied and is shown to be elastically anisotropic. The shear strength was found to saturate around 70 GPa with a value of τ = 1.75 GPa, and the shear moduli are presented in different limits of iso-strain and iso-stress.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Ionization and temperature measurements in warm dense copper using x-ray absorption spectroscopy

We detail experimental results inferring ionization and temperature for warm dense copper plasmas at several times solid density (15–25 g/cm 3 ) and temperatures of 10–21 eV. Experiments performed at the OMEGA Laser Facility generate uniform warm dense matter conditions via symmetric shock compression of a buried copper layer. The plasma is probed with a laser-generated x-ray source to collect the K-shell x-ray absorption spectrum. Fitting bound-bound absorption contributions from constituent charge states of copper provides an estimated $\overline{Z}$ of approximately 4–7 for these warm dense copper plasmas. We find that these partially ionized plasmas have K-edge shifts of 12–30 eV and bound-bound resonance 1s → 3p absorption shifts of 4–26 eV with respect to the cold K edge. This study provides necessary experimental data to improve ionization and opacity models in the warm dense matter regime.

42 ENGINEERING↗
DOE OSTI2023

Constraint of pionless EFT using two-nucleon spectra from lattice QCD

Finite-volume pionless effective field theory (FVEFT π/ ) at next-to-leading order (NLO) is used to analyze the two-nucleon lattice QCD spectrum of Ref. [1], performed at quark masses corresponding to a pion mass of approximately 800 MeV. Specifically, the effective theory is formulated in finite volume, and variational sets of wave functions are optimized using differential programming. Using these wave functions projected to the appropriate finite-volume symmetry group, variational bounds from FVEFT π/ are obtained for the ground state, as well as excited states. By comparison with the lattice QCD GEVP spectrum, different low energy constants (LECs) are constrained. Furthermore, relativistic corrections are incorporated, allowing for the s-d-wave mixing term in the deuteron channel.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Deuteron-Deuteron Elastic and Three and Four-Body Breakup Scattering Using the Faddeev-Yakubovskii Equations

The deuteron-deuteron elastic and three and four-body breakup scattering cross section have been calculated using the Faddeev-Yakubovskii (FY) chain-of-partition momentum-space equations. In this calculation the initial two-cluster potential is split into separable and non-separable components, and the effective potential is reduced to elastic two-body and three and four-body breakup open-channels and a closed-channel many-body contribution. The closed-channel contribution is determined by minimizing a variational bound. The Coulomb interaction was included by expanding the initial and final Coulomb states in a Coulomb-Sturmian basis. The three sets of chain-of-partition integral equations were solved for the elastic and three and four-body breakup scattering amplitudes. The calculations were performed for the S = 2 spin/L = 0 angular-momentum state. The elastic and double-breakup calculations were performed for energies up to E = 5.48 MeV, while the single-breakup calculations were performed for energies up to E = 4.17 MeV. In the case of elastic scattering, the calculated scattering length of 5 a dd = 7.8 ± 0.3 fm is in good agreement with a FY cluster reduction calculation. The calculated phase shift is smaller than that predicted by the resonating group model and this difference is believed to be due to the differences in the potential and calculation methods. The breakup cross sections were calculated as a function of initial deuteron momentum and fragmented-deuteron momentum. Here, the d+d → d+n+p cross sections were compared with neutron yield measurements and, while the measurements also included the L > 0 components, the general features were consistent. Estimates of the calculational uncertainties/bias are provided.

42 ENGINEERING↗