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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Inverted Region in Bimolecular Electron Transfer in Solution Enabled by Delocalization

Rate constants for bimolecular electron transfer (ET) increased with driving force, -ΔG°, reached a plateau, and then decreased in an inverted region. This rate data was described well by electron transfer theory subject to a diffusion-controlled limit. These were for ET from radical anions of polydecylthiophene (P3DT) to a series of acceptors in THF solution. When the donor was the smaller anion of quaterthiophene (T4 •- ) the inverted region was much less prominent, and still less so for when the donor was the anion of bithiophene (T2 •- ). Description of the data using ET theory identifies smaller electronic couplings for the highly-delocalized P3DT anions as enabling the inverted behavior: The presence of a Marcus inverted region is a consequence of delocalized electronic states. The results of this study further imply that electronic couplings smaller than usually found for molecules in contact could boost efficiency of energy storage by electron transfer, and identifies size-mismatch as an important concept in control of electronic couplings.

14 SOLAR ENERGY↗
DOE OSTI2024

Visualizing the SEI formation between lithium metal and solid-state electrolyte

The solid electrolyte interphase (SEI) is regarded as the most important factor affecting the durability of lithium-metal anode in all-solid-state batteries (ASSBs). Despite its significance, the nucleation and growth mechanism of SEI is not yet well understood. Here, we elucidate the thermodynamics and kinetics governing SEI formation at the Li|β-Li 3 PS 4 interface at the atomic scale via thermodynamic phase equilibrium analysis and machine-learning-potential-assisted molecular dynamics (MD) simulations. An accurate moment tensor potential using the machine-learning method is developed for a reactive model of Li|β-Li 3 PS 4 . This potential enabled us to perform large-scale MD simulations with the model size expanded to the experimental dimensions (~40 nm) while maintaining the same level of accuracy as density functional theory calculations. The results reveal a four-stage evolution process at the Li|β-Li 3 PS 4 interface, namely (i) fast ion diffusion, (ii) nucleation, (iii) Li 2 S growth, and (iv) stabilization. Notably, we demonstrate that the SEI can be categorized into crystalline and amorphous regions. The simulated SEI thickness, structure, and composition closely match experimental findings, validating the accuracy of the MD simulations. We further disclose the significant impact of ion diffusion kinetic limitations on the phase formation and crystallization of interfacial products. Furthermore, we shed light on the detailed potential energy (PE) distribution of lithium along the direction perpendicular to the interface. Finally, this information is crucial for better understanding interfacial ion mobility.

25 ENERGY STORAGE↗
DOE OSTI2021

Martensitic transformation in superlattices of two non-transforming metals

A number of studies have shown that the coherent integration of a second non-transforming phase in martensitic materials results in unprecedented thermo-mechanical properties. We demonstrate the possibility of martensitic transformation by epitaxially combining two non-transforming materials, Mg (hexagonal closed packed) and MgLi (body centered cubic). Density functional theory calculations predict that MgLi/Mg superlattices undergo a transformation crystallographically equivalent to MgSc alloys and can be expected to result in finite temperature shape memory behavior. We predict the zero-temperature energy of the martensite phase to be 9.3 meV/atom lower than austenite for a 50–50 at. % MgLi/Mg nanolaminate, which is expected to result in a martensitic transformation temperature of approximately 150 K. This energy difference can be tuned between 4.9 and 18.1 meV/atom by varying the fraction of the pure Mg phase in the superlattice, potentially enabling the transformation from cryogenic to room and higher temperatures. While Li diffusion might limit the applications of the systems proposed, this work opens the door to a new approach to create martensitic materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Structured electrolytes facilitate Grotthuss-type transport for enhanced proton-coupled electron transfer reactions

Concentrated hydrogen-bonded electrolytes (CoHBEs) are structured, electrochemically stable, less-volatile alternatives to aqueous and dilute nonaqueous electrolytes, however, with high viscosities that limit molecular diffusion. This work provides an understanding of the proton conduction mechanism in CoHBEs based on mixtures of acids and azoles and establishes a link between the structurally dictated transport properties and the proton-coupled electron transfer (PCET) reaction rates that can be leveraged for enhancing electrochemical reactions. Diffusion and relaxation NMR studies suggest a breaking of the viscosity–conductivity tradeoff, where at high azole concentrations (>45 mol%), Grotthuss transport is more likely with lowered proton transfer energy barriers between the azole and the acid according to the machine learning (ML) accelerated ab initio path integral MD (AI-PIMD) simulations. Proton conduction pathways are found to be switchable between the hydrogen bonding networks of the acid and the azole, with imidazole chain forming structures better facilitating Grotthuss hopping. Supported by small-angle neutron scattering studies, the chains are found to have six member molecules on average with maximum of 3 to 4 imidazole/imidazoliums at 50 to 60 mol%. Despite their high viscosities, the measured PCET rates for quinones and phenazines measured in the protic CoHBEs present relatively high electron transfer rate constants (k 0 ~ 10 −4 cm/s), validated by rotating disc electrode and scanning electrochemical microscopy measurements. The results demonstrate that strategic tuning of hydrogen-bond donor–acceptor interactions enables the decoupling of proton transport and viscosity, thereby impacting PCET reactions.

electrokinetics↗
DOE OSTI2020

Observed volatilization behavior of silicon carbide in flowing hydrogen above 2000 K

In this work, the intrinsic compatibility of silicon carbide (SiC) and hydrogen (H 2 ) at high temperatures (2000-2473 K) and pressure near one atmosphere was evaluated through a combination of thermodynamic calculations and hot hydrogen exposure testing. Thermodynamic calculations predict the decomposition of SiC in a hydrogen environment to form free silicon (Si) and free carbon (C). Free Si is predicted to vaporize from the surface as a volatile species, while free C may interact with H 2 to form the hydrocarbons CH 4 (T < 2100 K) or C 2 H 2 (T > 2100 K). Coupons of high purity chemical vapor deposition (CVD) β-SiC were exposed to slowly flowing hydrogen at temperatures ranging between 2000 and 2473 K. SiC experienced active attack as the result of H 2 exposure, exhibiting linear weight loss kinetics and an Arrhenius dependence of weight loss on exposure temperature. The linear volatilization constant was experimentally evaluated to correspond with an activation energy of 370 ± 18 kJ/mol. Due to the dependence of observed corrosion rates on gas velocity, corrosion of SiC in flowing H 2 was determined to be governed by external mass transfer of volatile Si species through the boundary layer. Experimentally derived mass losses were in good agreement with mass losses predicted by a boundary layer limited gas diffusion model.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Targeted synthesis of predicted metastable compounds using modulated elemental reactants

Three metastable compounds predicted to be kinetically stable using an “island” approach were successfully synthesized from designed modulated elemental reactants. Fe0.8V0.2Se2 was synthesized by depositing ultrathin elemental layers in a V|Fe|Se sequence to control the local composition. An alloyed rock salt structured Pb3Mn2Se5 constituent layer, which does not exist as a bulk compound, was synthesized in the heterostructure (Pb3Mn2Se5)0.6VSe2 by depositing a precursor with a V|Se|Pb|Se|Mn|Se|Pb|Se|Mn|Se|Pb|Se sequence of elemental layers that mimicked the compositional profile of the targeted heterostructure. The heterostructure (PbSe)1+δ(FeSe2)2 was prepared by depositing a precursor with a repeating layering sequence of Fe|Pb|Fe|Se, where each sequence contains the number of atoms required to form a single unit cell. In all three systems, the local compositions in the layer sequence kinetically favored the nucleation and growth of the targeted products during the deposition. The diffusion lengths to form the targeted compounds were short, and the diffusion was limited by postdeposition low temperature annealing to favor the growth of the targeted compounds and avoid the decomposition into a mixture of thermodynamically stable compounds.

Lemon, Mellie (ORCID:0000000328705881)↗
DOE OSTI2021

A Hybrid Finite-Volume, Discontinuous Galerkin Discretization for the Radiative Transport Equation

In this report we propose a hybrid spatial discretization for the radiative transport equation that combines a second-order discontinuous Galerkin (DG) method and a second-order finite-volume (FV) method. The strategy relies on a simple operator splitting that has been used previously to combine different angular discretizations. Unlike standard FV methods with upwind fluxes, the hybrid approach is able to accurately simulate problems in scattering dominated regimes. However, it requires less memory and yields a faster computational time than a uniform DG discretization. In addition, the underlying splitting allows naturally for hybridization in both space and angle. Numerical results are given to demonstrate the efficiency of the hybrid approach in the context of discrete ordinate angular discretizations and Cartesian spatial grids.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Analysis of a New Implicit Solver for a Semiconductor Model

Here, we present and analyze a new iterative solver for implicit discretizations of a simplified Boltzmann--Poisson system. The algorithm builds on recent work that incorporated a sweeping algorithm for the Vlasov--Poisson equations as part of nested inner-outer iterative solvers for the Boltzmann--Poisson equations. The new method eliminates the need for nesting and requires only one transport sweep per iteration. It arises as a new fixed-point formulation of the discretized system which we prove to be contractive for a given electric potential. We also derive an accelerator to improve the convergence rate for systems in the drift-diffusion regime. We numerically compare the efficiency of the new solver, with and without acceleration, against a recently developed nested iterative solver.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Low-temperature electroplating of zirconium: Ionic mixture methods

Non-aqueous ionic mixture electroplating allows for room-temperature or near-room-temperature applications of thin metal films, typically metals for which aqueous solvents cannot be used. While there are many methods of plating zirconium, each has disadvantages that ionic liquid plating could correct. However, ionic liquid plating requires further research and development, as a new class of solvents were only developed a few years ago. Current ionic liquids cost several thousand dollars per liter, yet produce films with less than 90% surface coverage as well as deposition of salt species that enable interdiffusion through the Zr. Film coverage needs to be increased while maintaining approximate room temperatures and lower solvent costs. Current ionic liquid technology has suffered from poor surface wetting and limited Zr diffusivity leading to dendrite formation which inhibits total surface coverage. Zr electroplating can be improved by application of room-temperature ionic mixtures as the plating medium. We have successfully demonstrated the capability to plate high-quality metallic zirconium layers using deep eutectic solvents (DES) and DES-ionic liquid (IL) mixtures. Plating thicknesses of up to 6 microns have been achieved, and the coatings are conformal to the substrate and not dendritic, with low contamination from the plating solution. Our current method uses the DES ethaline (a 1:2 ratio of choline chloride and ethylene glycol) to complex zirconium (IV) ions (present via the addition of ZrF4). We pulse plate the Zr from a bath with an overabundance of LiF, in accordance with prior literature. We have also had success in mixing the DES with ILs, such as Triethylsulfonium bis(trifluoromethylsulfonyl)imide, 1-Butyl-3-methylpyridinium bis(trifluormethylsulfonyl)imide, Methyl-trioctylammonium bis(trifluoromethylsulfonyl)imide, and Diethylmethyl(2-methoxyethyl)ammonium bis(trifluoromethylsulfonyl)imide.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Super-Kamiokande Operations (Final Scientific/Technical Report)

The Super-Kamiokande experiment (SK, or Super-K) is based on a 50-kton water Cherenkov detector with 11,129 photomultiplier tubes. The detector is located in the Kamioka mine near Toyama, Japan. The detector has been operating since 1996. The collaboration is now around 165 people, mostly from the U.S. and Japan, but including Canada, the UK, S. Korea, Italy, China, Poland, France and Spain. Notable accomplishments so far include: the discovery of neutrino oscillations using atmospheric and solar neutrinos (and thus demonstrating that neutrinos have mass), the confirmation of these oscillations as the far detector of the K2K long baseline experiment, the first observation of v e appearance and non-zero θ 13 in a long baseline (T2K) beam, the world’s strictest limits on proton decay, the world’s best limits on indirect dark matter annihilation at moderate energies, sensitivity to a galactic supernova over most of the running time since 1996, the world’s best limit on diffuse supernova neutrinos, the first direct indication of matter effects on neutrino oscillations, and a number of other published results and theses in particle astrophysics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

2023 SRNL Aging and Lifetimes Report: Tritium Aging of Welded and Additively Manufactured Austenitic Stainless Steels

This report documents work performed in fiscal year 2023 at Savannah River National Laboratory (SRNL) collaborating with Sandia National Laboratories in support of the Aging and Lifetimes program. This work supports Gas Transfer Systems (GTS) design by measuring the mechanical behavior of structural materials used in GTS. Data on properties in relevant conditions are crucial for GTS lifetime assessments and predictions. To simulate relevant conditions, SRNL, in concert with the Savannah River Site, thermally pre-charges test specimens with tritium and stores them at -80°C to allow the tritium decay product, helium-3, to build up while limiting tritium diffusion. According to test plans based on how much helium-3 has accumulated, specimens are removed from storage and tested. Results from mechanical testing provide an empirical basis for GTS design as well as insight to how these structural materials degrade in a tritium environment.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2026

Stellarator Theory and Non-Axisymmetric Shaping (Final Technical Report)

Divertors are a critical concept for all magnetically confined fusion systems. The W7-X stellarator has an island divertor as do many of the privately funded stellarator reactor designs, but non-resonant divertors have many advantages, which are defined in the paper OSTI ID: 3021689, “Stellarators with enhanced tritium confinement and edge radiation control” and discussed in OSTI ID: 3021687, 3021688, 3021692, and 3021695. The three basic advantages are: (1) Resilience, the location at which the diverted plasma reaches the walls is insensitive to plasma conditions, unlike island divertors. (2) The width of the region at the plasma edge that flows into the divertor has a controllable width. It can be made sufficiently broad to avoid neutrals impending on the plasma from charge exchanging with high energy plasma particles. The resulting high energy neutrals erode the walls. (3) The controllable width and confinement of non-resonant divertors allow high-Z impurities to be added. The shortness of their confinement time limits their diffusion into the plasma interior. High-Z impurity radiation at the plasma edge seems the only way to sufficiently spread the outcoming power over the walls. The lack of experiments is a major impediment to application of non-resonant divertors, although the small experiment STAR_LITE is being built at Hampton University to study them.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Heterogeneous oxidation of amorphous organic aerosol surrogates by O 3 , NO 3 , and OH at typical tropospheric temperatures

Typical tropospheric temperatures render possible phase states of amorphous organic aerosol (OA) particles of solid, semisolid, and liquid. This will affect the multiphase oxidation kinetics involving the organic condensed-phase and gaseous oxidants and radicals. To quantify this effect, we determined the reactive uptake coefficients (γ) of O 3 , NO 3 , and OH by substrate films composed of single and binary OA surrogate species under dry conditions for temperatures from 213 to 313 K. A temperature-controlled coated-wall flow reactor coupled to a chemical ionization mass spectrometer was applied to determine γ with consideration of gas diffusion transport limitation and gas flow entrance effects, which can impact heterogeneous reaction kinetics. The phase state of the organic substrates was probed via the poke-flow technique, allowing the estimation of the substrates' glass transition temperatures. γ values for O 3 and OH uptake to a canola oil substrate, NO 3 uptake to a levoglucosan and a levoglucosan / xylitol substrate, and OH uptake to a glucose and glucose / 1,2,6-hexanetriol substrate have been determined as a function of temperature. We observed the greatest changes in γ with temperature for substrates that experienced the largest changes in viscosity as a result of a solid-to-liquid phase transition. Organic substrates that maintain a semisolid or solid phase state and as such a relatively higher viscosity do not display large variations in heterogeneous reactivity. From 213 to 293 K, γ values of O 3 with canola oil, of NO 3 with a levoglucosan / xylitol mixture, and of OH with a glucose / 1,2,6-hexanetriol mixture and canola oil, increase by about a factor of 34, 3, 2, and 5, respectively, due to a solid-to-liquid phase transition of the substrate. These results demonstrate that the surface and bulk lifetime of the OA surrogate species can significantly increase due to the slowed heterogeneous kinetics when OA species are solid or highly viscous in the middle and upper troposphere. This experimental study will further our understanding of the chemical evolution of OA particles with subsequent important consequences for source apportionment, air quality, and climate.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1974

The atmospheres of Titan and the Galilean satellites

The stability of various atmospheres on Titan and the Galilean satellites is examined relative to escape. One method consists of the comparison of exospheric temperature and a blow-off temperature defined for the various constituents. Another method consists of the evaluation of outflow based on a polytropic model. Hydrogen, methane, nitrogen, and neon atmospheres are examined. It is found that the Jovian satellites require heavier gases if they are to have any but very tenuous atmospheres, since all constituents examined are unstable. Nitrogen is stable on Titan, but methane and neon are marginally stable. Hydrogen is extremely unstable as a major constituent. As a minor constituent it is rapidly lost from Titan's thermosphere and must be replenished by outgassing or dissociation of a hydrogen compound, if the presently observed hydrogen content on Titan is not a transient occurrence. The rate of loss may be limited by diffusion, but could be augmented by vertical convection.

Gross, S. H.↗
NASA NTRS1976

Heat Transfer and Fluid Mechanics Institute, Meeting, 25th, University of California, Davis, Calif., June 21-23, 1976, Proceedings

Major research advances in heat transfer and fluid dynamics are outlined, with particular reference to relevant energy problems. Of significant importance are such topics as synthetic fuels in combustion, turbulence models, combustion modeling, numerical methods for interacting boundary layers, and light-scattering diagnostics for gases. The discussion covers thermal convection, two-phase flow and boiling heat transfer, turbulent flows, combustion, and aerospace heat transfer problems. Other areas discussed include compressible flows, fluid mechanics and drag, and heat exchangers. Featured topics comprise heat and salt transfer in double-diffusive systems, limits of boiling heat transfer in a liquid-filled enclosure, investigation of buoyancy-induced flow stratification in a cylindrical plenum, and digital algorithms for dynamic analysis of a heat exchanger. Individual items are announced in this issue.

Mckillop, A. A.↗
NASA NTRS1978

Inert gas thrusters

Inert gas thrusters have continued to be of interest for space propulsion applications. Xenon is of interest in that its physical characteristics are well suited to propulsion. High atomic weight and low tankage fraction were major factors in this choice. If a large amount of propellant was required, so that cryogenic storage was practical, argon is a more economical alternative. Argon was also the preferred propellant for ground applications of thruster technology, such as sputter etching and deposition. Additional magnetic field measurements are reported. These measurements should be of use in magnetic field design. The diffusion of electrons through the magnetic field above multipole anodes was studied in detail. The data were consistent with Bohm diffusion across a magnetic field. The theory based on Bohm diffusion was simple and easily used for diffusion calculations. Limited startup data were obtained for multipole discharge chambers. These data were obtained with refractory cathodes, but should be useful in predicting the upper limits for starting with hollow cathodes.

Kaufman, H. R.↗
NASA NTRS1983

Pioneer 11 observations of trapped particle absorption by Amalthea

The discovery of a microsignatury of trapped radiation in the Amalthea orbit as detected by Pioneer 11 in a flyby of Juptier in 1974 is reported and its implications for the radial diffusion coefficient in Jupiter's inner magnetosphere are discussed. A low energy telescope registered the absorption of low-energy protons as a function of the magnetic L shell durig inbound and outbound trajectories. Drift velocities of the 1 MeV particles were calculated. No correspondingly heightened effects were observed from high-energy electrons or heavier nuclei. Further analysis of the 0.5-8.7 MeV protons showed data to be consistent erosion of the particle drift shadows by a diffusion process. A limit was calculated for the highest diffusion coefficient value for the 1 MeV protons at the Amalthea orbit. The results indicate that the diffusion is driven by fluctuating electric or magnetic fields.

Mckibben, R. B.↗