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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 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Demonstration of a quantum-classical coprocessing protocol for simulating nuclear reactions

Quantum computers hold great promise for exact simulations of nuclear dynamical processes (e.g., scattering and reactions), which are paramount to the study of nuclear matter at the limit of stability and in the formation of chemical elements in stars. However, quantum simulations of the unitary (real) time dynamics of fermionic many-body systems require a currently prohibitive number of reliable and long-lived qubits. Here we propose a co-processing algorithm for the simulation of real-time dynamics in which the time evolution of the spatial coordinates is carried out on a classical processor, while the evolution of the spin degrees of freedom is carried out on quantum hardware. We demonstrate this hybrid scheme with the simulation of two neutrons scattering at the Lawrence Berkeley National Laboratory's Advanced Quantum Testbed. After implementing error mitigation strategies to improve the accuracy of the algorithm in addition to a combination of circuit compression techniques and tomography as methods to elucidate the onset of decoherence, our results validate the principle of the proposed co-processing scheme. A generalization of this present scheme will open the way for (real-time) path integral simulations of nuclear scattering.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Microscopic predictions for the production of neutron-rich nuclei in the reaction Yb 176 + Yb 176

Background: Production of neutron-rich nuclei is of vital importance to both understanding nuclear structure far from stability and to informing astrophysical models of the rapid neutron capture process (r-process). Multinucleon transfer (MNT) in heavy-ion collisions offers a possibility to produce neutron-rich nuclei far from stability. Purpose: The 176 Yb + 176 Yb reaction has been suggested as a potential candidate to explore the neutron-rich region surrounding the principal fragments. The current study has been conducted with the goal of providing guidance for future experiments wishing to study this (or similar) system. Methods: Time-dependent Hartree-Fock (TDHF) and its time-dependent random-phase approximation (TDRPA) extension are used to examine both scattering and MNT characteristics in 176 Yb + 176 Yb. TDRPA calculations are performed to compute fluctuations and correlations of the neutron and proton numbers, allowing for estimates of primary fragment production probabilities. Results: Both scattering results from TDHF and transfer results from the TDRPA are presented for different energies, orvientations, and impact parameters. In addition to fragment composition, scattering angles and total kinetic energies, as well as correlations between these observables are presented. Conclusions: 176 Yb + 176 Yb appears to be an interesting probe for the midmass neutron-rich region of the chart of nuclides. Lastly, the predictions of both TDHF and TDRPA are speculative, and will benefit from future experimental results to test the validity of this approach to studying MNT in heavy, symmetric collisions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Aging Mechanisms of Broad Area High-Power ~800nm Laser Diodes

Improved lifetime of high-power broad area laser diodes will enhance their utility for manufacturing, scientific, and medical laser systems. However, factors contributing to gradual degradation of diode laser performance are not fully understood. Here we study the aging mechanisms of ~800 nm aluminum-free laser diodes grown by solid-source MBE. Oxygen was intentionally introduced at three different concentration levels into the quantum well (QW) and waveguide (WG) at concentrations <5×10 15 cm -3 . Diode power, slope efficiency (SE th ), threshold current (I th ), and device parameters such as QW and WG lifetimes were measured at discrete time steps throughout the aging run. The data show that lasing characteristics prior to aging are degraded by oxygen introduction, but the gradual power degradation rate of ~5% over 500 hours at current density 1.74 kA/cm 2 does not change with oxygen concentration. Aging-induced changes in nonradiative lifetimes and threshold were observed for shorter aging times, but stabilized after ~100 hrs. and cannot explain the observed power degradation. This suggests that gradual degradation in these devices is not due to nonradiative recombination at low levels of point defects. The data shows that this degradation results primarily from changes in slope efficiency, and simulation of these results suggests that the power degradation arises from increased intracavity absorption (ICA). Efforts to slow ICA growth, instead of efforts to control low levels of nonradiative recombination centers, may be the most fruitful path forward to improve laser diode lifetime.

42 ENGINEERING↗
DOE OSTI2023

A Comparison of Adverse Meteorology Inputs for Emergency Management and Safety Basis Dispersion Modeling Applications at SRS

The MELCOR Accident Consequence Calculation System (MACCS), used for safety basis accident analyses at SRS, implements adjustment factors to consider the increased vertical turbulence associated with local surface roughness and the increased lateral turbulence associated with time-based plume meander. The two models used for SRS emergency planning radiological consequence assessment, i.e., Hotspot and Puff/Plume, currently do not have an option to input or apply diffusion adjustments for meander or surface roughness. Adverse meteorology conditions at SRS have been determined as E stability class and 1.3 meters per second wind speed for ground level releases. This is the input used for emergency planning models. Contrastingly safety basis analyses use a different input, representing adverse meteorology values as F stability class and wind speeds of 1.3 meters per second (for a ground level release). This results in an apparent discrepancy between the two approaches. In this report we document the differing modeling assumptions, discuss the logic behind each modeling approach used to represent local roughness and plume meander conditions, and numerically compare dispersion coefficients and concentration estimates obtained from each set of model inputs.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Molecular Layer Deposition of Crosslinked Polymeric Lithicone for Superior Lithium Metal Anodes

In this work, we for the first time developed a novel lithium-containing crosslinked polymeric material, a lithicone that enables excellent protection effects over lithium (Li) metal anodes. This new lithicone was synthesized via an accurately controllable molecular layer deposition (MLD) process, in which lithium tert -butoxide (LTB) and glycerol (GL) were used as precursors. The resultant LiGL lithicone was analyzed using a suite of characterizations. Furthermore, we found that the LiGL thichicone could serve as an exceptional polymeric protection film over Li metal anodes. Our experimental data revealed that the Li electrodes coated by this LiGL lithicone can achieve a superior cycling stability, accounting for an extremely long cyclability of >13,600 Li-stripping/plating cycles and having no failures so far in Li/Li symmetric cells at a current density of 5 mA/cm 2 and an areal capacity of 1 mAh/cm 2 . We found that, with a sufficient protection by this LiGL coating, Li electrodes could realize long-term stable cyclability with little formation of Li dendrites and solid electrolyte interphase. This novel LiGL represents a facile and effective solution to the existing issues of Li anodes and potentially paves a technically feasible route for lithium metal batteries.

Meng, Xiangbo↗
DOE OSTI2022

Analysis of cell-based diffusion acceleration for the slice balance approach

In this work, we perform analysis on the use of cell-based diffusion acceleration methodologies to accelerate the convergence of transport solutions discretized with the slice balance approach (SBA) on unstructured polygonal grids.We investigated both linear diffusion synthetic acceleration (DSA) and non linear diffusion acceleration (NDA), including its partial-current variant (pNDA). DSA and NDA were both shown to diverge for intermediate ranges of mesh optical thicknesses. However, pNDA and Krylov methods like GMRES and Broyden stabilized the acceleration schemes, including problems with degenerate cells formed by mesh refinement. (author)

42 ENGINEERING↗
DOE OSTI2026

Creep behavior of high-entropy alloys: A critical review

High-entropy alloys (HEAs) have been extensively investigated during the last two decades. While substantial progress has been made in understanding their phase stability, microstructure, and deformation mechanisms at room and cryogenic temperatures, the long-term creep behavior (>100 h) of HEAs at high temperatures (>0.6 T m , where T m is the melting temperature) remains relatively underexplored. This knowledge gap is critical, as many engineering applications, including those for power generation and propulsion, require materials with good creep resistance to maintain structural integrity over extended service lifetimes. This review provides a focused and critical assessment of the current understanding of high-temperature deformation and creep behavior of HEAs, with particular attention paid to face-centered cubic HEAs and body-centered cubic refractory HEAs. The underlying deformation mechanisms governing their creep response and the influence of phase stability at elevated temperatures are examined in detail. Recent studies reveal mechanistic differences between HEAs and conventional dilute alloys that do not always lead to improved creep resistance belying their initial promise. Based on these findings, we discuss the challenges in designing HEAs for high-temperature structural applications and outline future research directions that may lead to creep-resistant HEAs.

Creep↗
DOE OSTI2021

Improving Thermal Stability of Perovskite Solar Cells by Suppressing Ion Migration Using Copolymer Grain Encapsulation

Thermal stability of organic–inorganic hybrid perovskites (OIHPs) remains as one of the critical challenges against the stable operation of perovskite solar cells (PSCs) in direct sunlight with elevated temperatures. Here, we show that the addition of a polystyrene-co-polyacrylonitrile (SAN) copolymer can significantly enhance thermal stability of OIHPs and improve the stability of the corresponding PSCs by suppressing the migration of organic cations in OHIP. The methylammonium lead iodide (MAPI) with SAN incorporated within the perovskite layer featured a superior thermal stability compared to pure MAPI without SAN, only displaying an average of 5–15% decrease in PCE even after continuous thermal aging for 24 h at 100 °C. The secondary ion mass spectrometry revealed that the thermal degradation of the pure MAPI was largely associated with MA+ out-migration. Conducting atomic force microscopy analysis further indicated that the incorporated SAN led to a suppression of ionic currents present at the grain boundaries of the perovskite film, which was understood by high immiscibility between SAN and MA+ components as confirmed by the experimentally estimated Flory–Huggins parameter between them. This study newly identifies a potential of using polymer grain encapsulation for enhancing thermal stability of OIHPs and their solar cell performance by suppressing the out-diffusion of cationic organic components.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Forecasting Remote Atmospheric Responses to Decadal Kuroshio Stability Transitions

Based on observational estimates and global ocean eddy-resolving coupled retrospective initialized predictions, we show that Kuroshio Extension variability affects rainfall variability along the west coast of North America. We show that the teleconnection between the current undulations and downstream rainfall can lead to improved subseasonal to seasonal predictions of precipitation over California, and we demonstrate that capturing these teleconnections requires coupled systems with sufficient ocean resolution (i.e., eddy-resolving), especially over time scales longer than one season. The improved forecast skill is diagnosed in terms of 35 years of retrospective initialized ensemble forecasts with an ocean eddy-resolving and an ocean eddy-parameterized coupled model. Not only does the ocean eddy-resolving model show sensitivity to Kuroshio Extension variability in terms of western North America precipitation, but the ocean eddy-resolving forecasts also show improved forecast skill compared to the ocean eddy-parameterized model. Additionally, the ocean eddy-parameterized coupled model shows no sensitivity to Kuroshio Extension variability. We also find near-decadal variability associated with a progression of a lower-tropospheric height dipole around the North Pacific and how these height anomalies lead to wind-driven Rossby waves that affect the eddy activity in the Kuroshio Extension with a time lag on the order of four years. This decadal-scale variability (~10 years) opens the possibility of multiyear predictability of western North American rainfall.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Evaluation of the Stability of Edge-Passivated CZTS Radiation Detectors

CdZnTeSe (CZTS) is a next gen replacement room temperature radiation detector that solves common issues with modern CZT detectors. • Surface states can trap radiation induced carriers and can act as leakage current pathways requiring detectors to passivated for optimal performance. • In this work, we seek to identify the best passivation technique for CZTS detectors.

KLEPPINGER, JOSHUA↗
DOE OSTI2021

Interface-Driven Chiral Magnetism in Ultrathin Metallic Ferromagnets: Towards Skyrmion Spintronics

Magnetic skyrmions are localized chiral magnetic textures in the form of nanoscale vortices or bubbles that are topologically protected from being ‘unwound’. Their topological nature gives rise to rich behaviors including ordered lattice formation, emergent electrodynamics and robust current-driven displacement at remarkably low current densities. However, magnetic skyrmions have so far been restricted to just a few materials and observed only at low temperatures, limiting the experimental accessibility and technological application of these unique topological objects. This project aimed to realize magnetic skyrmions at room temperature in a new class of engineered chiral ferromagnets that exploit broken mirror symmetry at interfaces to generate helical magnetic order. Ultrathin magnetic heterostructures were engineered and patterned into laterally-confined nanostructures in which skyrmions were stabilized, manipulated, and detected for the first time under ambient conditions. Static and dynamic properties were examined using advanced x-ray imaging to provide a fundamental understanding of topological magnetic phases. The interactions between magnetic skyrmions and electron charge and spin currents were studied to identify fundamental new physics and enable device applications. These experimental studies, supported by detailed modeling, will help launch a new subfield of skyrmion-based spintronics in which individual skyrmions can be used to encode, store, and transport information in high-performance, low power memory and logic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Unraveling the relationship between physicochemical properties of NiFeReOx catalysts and the correlated performance toward electrochemical oxygen evolution reaction

NiFeO x catalysts with single site Re dopants exhibit much higher active and stability toward electrochemical oxygen evolution reaction (OER) compared to traditional NiFeO x catalysts. Nevertheless, the relationship between physicochemical properties of NiFeReO x catalysts and the correlated performance toward OER is unclear, which hampers to enhance the OER performance further. Herein, we prepared a series of NiFeReO x catalysts with different physicochemical properties by treating them at different temperatures (up to 350 °C) and then evaluated their performance toward OER. Here, the results show that heat treatment can convert all metal oxidation states to higher values as well as specific surface areas, which are believed to favor real active site generation and OER activity enhancement. A decrease in activity is observed with the temperature increase at the low current range, and the smallest overpotential of 248 mV at 10 mA cm −2 is achieved with the pristine NiFeReO x catalyst. In contrast, the heat-treated samples possess smaller Tafel slopes and lower charge transfer resistance likely due to enhanced intrinsic activity (from higher oxidation states) and conductivity, which facilitate the reaction kinetics and surpass the pristine sample at a large current density. Additionally, the sample treated at 350 °C exhibits a higher activity at 1000 mA cm −2 (1.68 V vs. RHE compared to pristine sample of 1.92 V vs. RHE); however, it manifests a poorer stability compared to the pristine one due to the imbalance of reconstruction/transformations that occurred on the catalyst surface during OER operation. Our work unravels the relationship between physicochemical properties of NiFeReO x catalysts and the correlated OER performance and provides valuable insights for designing NiFeReO x catalysts with high activity and durability.

Catalyst reconstruction↗
DOE OSTI2022

A numerical evaluation of the ambient air temperature in the Electron-Ion Collider tunnel

The Electron-Ion Collider (EIC) is a next-generation collider-accelerator that may require consistent operating temperature conditions for the beams within the accelerator tunnels to maintain stable operation. Variations in ambient temperature within the tunnel can cause thermal expansion of beampipe and component supports and can negatively affect the tunnel equipment, impacting the stability of the beamline. Modifications will be made to the Relativistic Heavy Ion Collider (RHIC) at Brookhaven National Laboratory (BNL) to create the EIC, which necessitates a temperature model that addresses these modifications. To approach this problem, the consistency of temperature changes in different tunnel sections was first evaluated by plotting RHIC tunnel temperature data at various times of the day and year. From this data, a tunnel section was selected and a 2D temperature model was created for RHIC, EIC, and EIC with added cooling configurations. Soil temperature data was analyzed to determine the maximum, average, and mode soil temperatures, which were used as boundary conditions in different temperature scenarios. Computational fluid dynamics modeling was used to create 2D temperature profiles for the configurations. From this model, the predicted temperatures indicate that further analysis is required to validate the boundary conditions and benchmark the current conditions to allow the prediction of the tunnel ambient conditions at EIC. This research can be used as a preliminary model to create an EIC tunnel cooling system that will increase the operational stability of the EIC. As a result of my work this summer, I have become familiar with computational fluid dynamics, including creating fluid dynamic simulations using ANSYS Fluent and related software. I have also learned about the project process required for planning large-scale engineering projects.

43 PARTICLE ACCELERATORS↗
DOE OSTI2026

Extraction, Characterization, and Stability Studies of Bistriazinyl-Derived Carboxylic Acids

Separation of An(III) and Ln(III) ions will benefit the recycling of used nuclear fuel (UNF). For this purpose, many ligands have been tested over the years, and several separation processes have been successfully demonstrated on the laboratory scale. Current research aims at the development of new ligands that are built only with carbon, hydrogen, oxygen, and nitrogen (CHON), as they can be incinerated completely without secondary waste production. Here, we tested a new class of water-soluble ligands, the bistriazinyl-octa-carboxylic acids. One member, in particular, 2,6-bis-[5,6-di(3,4-dicarboxyphenyl)-1,2,4- triazin-3-yl]-pyridine (BTPOA), was found to be suitable for the selective separation of Am(III) and Cm(III) ions from Ln(III) ions and may act as a CHON alternative to its sulfonated analogue (SO 3 -Ph-BTP). BTPOA exhibited good extraction results and a high selectivity for Am(III) over Eu(III) ions. This ligand’s complexation of metal ions was further studied using potentiometric spectroscopy, as well as time-resolved laser-induced spectroscopy with Cm(III) and Eu(III) in aqueous HClO 4 and HNO 3 media. Conditional stability constants of each formed species were determined. In the HClO 4 system, Cm(III) formed three species (1:1, 1:2, and 1:3) through the stepwise addition of a single BTPOA molecule. On the other hand, in HNO 3 , Cm(III) formed two 1:2 complexes and one 1:3 complex, while the stepwise formation of three species was observed for Eu(III). The stability constants are comparable to the values for SO 3 -Ph-BTP. The radiolytic behavior of BTPOA was also investigated using electron pulse irradiation measurements to determine absolute rate coefficients (k) under ambient temperature conditions for the reaction of BTPOA with typical UNF reprocessing radical radiolysis products the hydrated electron (e aq − , k = (1.60 ± 0.02) × 10 10 M −1 s −1 ), the hydrogen atom (H • , k = (2.17 ± 0.03) × 10 9 M −1 s −1 ), and hydroxyl ( • OH, k = (6.95 ± 0.06) × 10 9 M −1 s −1 ) and nitrate (NO 3 • , k = (0.37 ± 0.02) × 10 7 M −1 s−1) radicals. These rate coefficients indicate that the radiolytic longevity of BTPOA should increase with HNO 3 concentration, owing to the consumption of e aq − /H • , by nitrate anions, and the replacement of • OH by the less reactive NO 3 • .

Diaz Gomez, Laura [Forschungszentrum Juelich (Germ↗
DOE OSTI2022

A Solar-assisted Voltage Optimization Method for Transmission Solar Network Power System

This paper proposes a new formulation and solution algorithm that uses transmission level solar inverters to address the security-constrained optimal power flow (SCOPF) problem. The goal is to stabilize voltage fluctuations in transmission networks in base case and contingency scenarios, by using bulk solar power plant with a minimal number of post-contingency corrections. To achieve this goal, a two-stage volt/var optimization method is proposed to first correct all voltage violations with the volt-var alternating current optimal power flow (ACOPF) algorithm for a base case. Then a linearized SCOPF volt-var control algorithm is proposed to identify the corrective actions for all potential voltage violations in all contingency scenarios. The proposed method was tested and validated on a modified IEEE 118-bus system with solar photovoltaic (PV) data.

Photovoltaic, Volt/Var Control↗
DOE OSTI2022

Mitigating Interfacial Mismatch between Lithium Metal and Garnet-Type Solid Electrolyte by Depositing Metal Nitride Lithiophilic Interlayer

Solid-state lithium batteries are generally considered as the next-generation battery technology that benefits from inherent nonflammable solid electrolytes and safe harnessing of high-capacity lithium metal. Among various solid-electrolyte candidates, cubic garnet-type Li 7 La 3 Zr 2 O 12 ceramics hold superiority due to their high ionic conductivity (10 –3 to 10 –4 S cm -1 ) and good chemical stability against lithium metal. However, practical deployment of solid-state batteries based on such garnet-type materials has been constrained by poor interfacing between lithium and garnet that displays high impedance and uneven current distribution. Herein, we propose a facile and effective strategy to significantly reduce this interfacial mismatch by modifying the surface of such garnet-type solid electrolyte with a thin layer of silicon nitride (Si 3 N 4 ). This interfacial layer ensures an intimate contact with lithium due to its lithiophilic nature and formation of an intermediate lithium–metal alloy. The interfacial resistance experiences an exponential drop from 1197 to 84.5 Ω cm 2 . Lithium symmetrical cells with Si 3 N 4 -modified garnet exhibited low overpotential and long-term stable plating/stripping cycles at room temperature compared to bare garnet. Furthermore, a hybrid solid-state battery with Si 3 N 4 -modified garnet sandwiched between lithium metal anode and LiFePO 4 cathode was demonstrated to operate with high cycling efficiency, excellent rate capability, and good electrochemical stability. This work represents a significant advancement toward use of garnet solid electrolytes in lithium metal batteries for the next-generation energy storage devices.

25 ENERGY STORAGE↗
DOE OSTI2022

Suppression of toroidal Alfvén eigenmodes by the electron cyclotron current drive in KSTAR plasmas

Advanced operation scenarios such as high poloidal beta ( β P ) or high q min are promising concepts to achieve the steady-state high-performance fusion plasmas. However, those scenarios are prone to substantial Alfvénic activity, causing fast-ion transport and losses. Recent experiments with the advanced operation scenario on KSTAR tokamak have shown that the electron cyclotron current drive (ECCD) is able to mitigate and suppress the beam-ion driven toroidal Alfvén eigenmodes (TAEs) for over several tens of global energy confinement time. Co-current directional intermediate off-axis ECCD lowers the central safety factor slightly and tilts the central q -profile shape so that the continuum damping in the core region increases. Besides, the rise of central plasma pressure and increased thermal-ion Landau damping contribute to TAE stabilization. While the TAEs are suppressed, neutron emission rate and total stored energy increase by approximately 45% and 25%, respectively. Fast-ion transport estimated by TRANSP calculations approaches the classical level during the TAE suppression period. Substantial reduction in fast-ion loss and neutron deficit is also observed. Subsequently, enhancement of fast-ion confinement by suppressing the TAEs leads to an increase of non-inductive current fraction and will benefit the sustainment of the long-pulse high-performance discharges.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

High-performance aqueous zinc-ion hybrid capacitors based on 3D printed metal-organic framework cathodes

The zinc-ion hybrid capacitor is a promising energy storage device, but current overall capacity is limited by the capacitance of the carbon cathode. We have produced a hierarchically porous, nitrogen-doped carbon cathode with good cycling and mechanical stability by 3D printing and pyrolysis of the zinc-based metal–organic framework ZIF-8. When incorporated into a zinc-ion hybrid capacitor, we achieved an areal capacitance of 16.9 F cm -2 and energy density of 7.23 mW h cm -2 , outperforming zinc-ion hybrid capacitors based on conventional cathodes.

25 ENERGY STORAGE↗