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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 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

An asymptotic preserving automatic domain decomposition method for the Vlasov–Poisson–BGK system with applications to plasmas

In this work we present an efficient strategy to deal with plasma physics simulations in which localized departures from thermodynamical equilibrium are present. The method is based on the introduction of intermediate regions which allows smooth transitions between kinetic and fluid zones. In this paper we extend Domain Decomposition techniques, obtained through dynamic coupling and buffer zones, to the study of plasmas and, moreover, we combine them with Asymptotic Preserving and Asymptotically Accurate strategies for the time integration. We use a hybrid scheme in which both kinetic and fluid descriptions are considered and coupled together while the kinetic model is solved by asymptotic preserving and accurate methods, in order to guarantee high efficiency and accuracy in all regimes. The numerical scheme is validated and its performances are analyzed by numerical simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Reactivity and Mechanisms of Methane, Ethane, and Benzene C–H Amination with an Iodine(III) Bistriflimide Complex

The iodine(III) bistriflamide complex (C 6 F 5 ) III I(NTf 2 ) 2 in HNTf 2 (bistriflimide acid; (CF 3 SO 2 ) 2 NH) selectively aminates methane and ethane. At a 100 °C reaction with methane after 3 h, it resulted in the exclusive formation of MeNTf 2 with a yield of approximately 40%. For ethane, at 100 °C in 2 h, a > 80% yield was found for a combination of monofunctionalized and difunctionalized amination products. In contrast to alkanes giving functionalized products, the reaction of (C 6 F 5 ) III I(NTf 2 ) 2 with benzene resulted in being stalled at (C 6 F 5 )I III (Ph)(NTf 2 ) with a <5% conversion to PhNTf 2 even at 120 °C. PWPB95-D3(BJ) density functional theory calculations indicate that C–H activation is the lowest energy pathway to break the hydrocarbon bonds and is lower in energy than radical, electron-transfer, proton-coupled electron-transfer, or hydride substitution pathways. For methane, from the (C 6 F 5 )I III (CH 3 )(NTf 2 ) intermediate, there is a one-step amine functionalization mechanism that avoids a carbocation intermediate. For ethane, from the (C 6 F 5 )I III (Et)(NTf 2 ) intermediate, dynamics simulations suggest the possibility of a competitive two-step functionalization pathway that involves a short-lived carbocation intermediate. As a result, a reaction coordinate strain analysis provides a straightforward model for understanding the relative reactivity rates for alkyl versus aryl functionalization.

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

Elucidating the Discharge Behavior of Aqueous Zinc Sulfur Batteries in the Presence of Molybdenum(IV) Chalcogenide Catalyst: The Criticality of Interfacial Electrochemistry

The aqueous zinc-sulfur battery holds promise for significant capacity and energy density with low cost and safe operation based on environmentally benign materials. However, it suffers from the sluggish kinetics of the conversion reaction. Here, we highlight the efficacy of molybdenum(IV) sulfide (MoS 2 ) to reduce the overpotential of S-ZnS conversion in aqueous electrolytes and study the discharge products formed at the solid-solid and solid-liquid interfaces using experimental and theoretical approaches. Specifically, the MoS 2 -catalyzed electrochemical conversion reaction is characterized via ex situ X-ray diffraction (XRD), transmission electron microscopy (TEM) with energy dispersive spectroscopy (EDS), Raman spectroscopy, synchrotron-based Mo K-edge X-ray absorption spectroscopy (XAS), and in situ synchrotron-based X-ray computed tomography (XCT). Additionally, operando synchrotron-based S K-edge XAS and X-ray fluorescence (XRF) maps are collected to determine the spatial evolution of sulfur-based species at the electrode-electrolyte interface. Further, coupling the operando S K-edge XAS data with the simulated spectra and fitting the data suggested a possible ZnS 2 intermediate phase.

25 ENERGY STORAGE↗
DOE OSTI2012

Flavor mixing in gauge-Higgs unification

Gauge-Higgs unification is the fascinating scenario solving the hierarchy problem without supersymmetry. In this scenario, the Standard Model (SM) Higgs doublet is identified with extra component of the gauge field in higher dimensions and its mass becomes finite and stable under quantum corrections due to the higher dimensional gauge symmetry. On the other hand, Yukawa coupling is provided by the gauge coupling, which seems to mean that the flavor mixing and CP violation do not arise at it stands. In this talk, we discuss that the flavor mixing is originated from simultaneously non-diagonalizable bulk and brane mass matrices. Then, this mechanism is applied to various flavor changing neutral current (FCNC) processes via Kaluza-Klein (KK) gauge boson exchange at tree level and constraints for compactification scale are obtained.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2013

The signature of the central engine in the weakest relativistic explosions: GRB 100316D

We present late-time radio and X-ray observations of the nearby sub-energetic gamma-ray burst (GRB)100316D associated with supernova (SN) 2010bh. Our broad-band analysis constrains the explosion properties of GRB 100316D to be intermediate between highly relativistic, collimated GRBs and the spherical, ordinary hydrogen-stripped SNe. We find that ∼10{sup 49} erg is coupled to mildly relativistic (Γ = 1.5-2), quasi-spherical ejecta, expanding into a medium previously shaped by the progenitor mass-loss with a rate of M-dot ∼ 10{sup −5} M{sub ⊙} yr{sup −1} (for an assumed wind density profile and wind velocity v{sub w} = 1000 km s{sup –1}). The kinetic energy profile of the ejecta argues for the presence of a central engine and identifies GRB 100316D as one of the weakest central-engine-driven explosions detected to date. Emission from the central engine is responsible for an excess of soft X-ray radiation that dominates over the standard afterglow at late times (t > 10 days). We connect this phenomenology with the birth of the most rapidly rotating magnetars. Alternatively, accretion onto a newly formed black hole might explain the excess of radiation. However, significant departure from the standard fall-back scenario is required.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Kubo-Anderson theory of polariton line shape

We apply the Kubo-Anderson stochastic theory of molecular spectral line shapes to the case of polaritons formed in the collective strong-coupling regime. We investigate both the fast and slow limits of the random frequency modulation of the emitter as well as the intermediate regime and show how the interplay between the characteristic timescales of the cavity and the molecular disorder is expressed in the observed polaritons line shapes. The analytical solution obtained for the slow limit is valid for any ratio between the inhomogeneous broadening of the molecules and the Rabi splitting, which is especially relevant for molecular polaritons where these two quantities can be of the same order of magnitude.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Turbulent Transport in a Three-dimensional Solar Wind

Turbulence in the solar wind can play essential roles in the heating of coronal and solar wind plasma and the acceleration of the solar wind and energetic particles. Turbulence sources are not well understood and thought to be partly enhanced by interaction with the large-scale inhomogeneity of the solar wind and the interplanetary magnetic field and/or transported from the solar corona. To investigate the interaction with background inhomogeneity and the turbulence sources, we have developed a new 3D MHD model that includes the transport and dissipation of turbulence using the theoretical model of Zank et al. We solve for the temporal and spatial evolution of three moments or variables, the energy in the forward and backward fluctuating modes and the residual energy and their three corresponding correlation lengths. The transport model is coupled to our 3D model of the inhomogeneous solar wind. We present results of the coupled solar wind-turbulence model assuming a simple tilted dipole magnetic configuration that mimics solar minimum conditions, together with several comparative intermediate cases. By considering eight possible solar wind and turbulence source configurations, we show that the large-scale solar wind and IMF inhomogeneity and the strength of the turbulence sources significantly affect the distribution of turbulence in the heliosphere within 6 au. We compare the predicted turbulence distribution results from a complete solar minimum model with in situ measurements made by the Helios and Ulysses spacecraft, finding that the synthetic profiles of the turbulence intensities show reasonable agreement with observations.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2024

Intermediate Temperature Ceramic Heat Pipe Modeling and Optimization

Spacecraft nuclear electric propulsion, as well as other emerging technologies, can benefit from heat pipes with optimal performance in the intermediate temperature, 450–700 K, regime. In this work, a 1D model was developed to investigate the performance of halide working fluids coupled with 3D printed-ceramic shells to operate at 500–600 K and interface with a nuclear electric propulsion system. An initial conceptual design and performance limits of a 3D printed-AlN heat pipe radiator with AlBr 3 as the working fluid is presented. An areal density of 5.2 kg/m 2 and mass per unit heat performance of 1.00kg/kW is estimated.

thermal management↗
DOE OSTI2016

Hybrid zero-voltage switching (ZVS) control for power inverters

A power inverter combination includes a half-bridge power inverter including first and second semiconductor power switches receiving input power having an intermediate node therebetween providing an inductor current through an inductor. A controller includes input comparison circuitry receiving the inductor current having outputs coupled to first inputs of pulse width modulation (PWM) generation circuitry, and a predictive control block having an output coupled to second inputs of the PWM generation circuitry. The predictive control block is coupled to receive a measure of Vin and an output voltage at a grid connection point. A memory stores a current control algorithm configured for resetting a PWM period for a switching signal applied to control nodes of the first and second power switch whenever the inductor current reaches a predetermined upper limit or a predetermined lower limit.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2021

Liquid Chromatography Coupled to Refractive Index or Mass Spectrometric Detection for Metabolite Profiling in Lysate-based Cell-free Systems

Engineering cellular metabolism for targeted biosynthesis can require extensive design-build-test-learn (DBTL) cycles as the engineer works around the cell's survival requirements. Alternatively, carrying out DBTL cycles in cell-free environments can accelerate this process and alleviate concerns with host compatibility. A promising approach to cell-free metabolic engineering (CFME) leverages metabolically active crude cell extracts as platforms for biomanufacturing and for rapidly discovering and prototyping modified proteins and pathways. Realizing these capabilities and optimizing CFME performance requires methods to characterize the metabolome of lysate-based cell-free platforms. That is, analytical tools are necessary for monitoring improvements in targeted metabolite conversions and in elucidating alterations to metabolite flux when manipulating lysate metabolism. In this work, metabolite analyses using high-performance liquid chromatography (HPLC) coupled with either optical or mass spectrometric detection were applied to characterize metabolite production and flux in E. coli S30 lysates. Specifically, this report describes the preparation of samples from CFME lysates for HPLC analyses using refractive index detection (RID) to quantify the generation of central metabolic intermediates and by-products in the conversion of low-cost substrates (i.e., glucose) to various high-value products. The analysis of metabolite conversion in CFME reactions fed with 13 C-labeled glucose through reversed-phase liquid chromatography coupled to tandem mass spectrometry (MS/MS), a powerful tool for characterizing specific metabolite yields and lysate metabolic flux from starting materials, is also presented. Altogether, applying these analytical methods to CFME lysate metabolism enables the advancement of these systems as alternative platforms for executing faster or novel metabolic engineering tasks.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Interfacial magnetic vortex formation in exchange-coupled hard-soft magnetic bilayers

The exchange coupling between a hard magnetic layer MnBi and a soft magnetic layer Co-Fe has been found to significantly improve the maximum energy product. In this work, the spin structure of exchange coupled MnBi:Co-Fe bilayers is experimentally investigated by X-ray magnetic circular dichroism (XMCD) and polarized neutron reflectometry (PNR). We find that the out-of-plane magnetization reversal process of the MnBi:Co-Fe bilayer structure involves formation of a curling-type twisting of the magnetization in the film plane at low or intermediate reversal fields. Additionally, micromagnetic simulations are further performed to provide a detailed view of the spins at the curling center. Reminiscent of chiral spin structures known as spin bobbers, this curling in the exchange-coupled hard-soft magnetic bilayers is a new type of skyrmionic spin structure and worth further investigation.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Developing High-Energy Laser-Driven Bremsstrahlung Radiation Sources for Imaging and Analysis of Nuclear Waste Packages - 17300

Radiographic imaging of small scale simulated nuclear waste packages (a 28 mm uranium penny encapsulated in grout) was achieved using a single pulse exposure from an x-ray source driven by a high-power laser. The high-energy laser pulse was generated at the Vulcan laser facility, which focused the photon burst onto a tantalum target foil in order to produce a bright burst of highly penetrating x-rays (with energy >500 keV) from a source size less than 0.5 mm. The sample was imaged using BAS-TR and BAS-SR image plates alongside a Thallium doped Caesium Iodide scintillator-based detector coupled to CCD chips for rapid image acquisition. The penny was resolved to sub-mm accuracy over a 30 cm{sup 2} scan area from a single shot. In addition, on a parallel beamline, neutron generation (of 10{sup 7}-10{sup 9} neutrons per steradian per pulse) was achieved, thereby demonstrating the potential application for criticality testing of waste packages. The principle concern regarding intermediate level waste (ILW) containers is the internal volumetric expansion due to the formation of corrosion products. Therefore, simulated waste samples with hydride corrosion have been formed and characterised in order to emulate this phenomenon. In addition, samples containing controlled isotopic ratios have been formed. This next generation of simulated waste samples have been produced in preparation for a second phase of analysis at the Vulcan laser facility to quantify the identification ability of radiographic imaging and characterisation accuracy of neutronics measurements. This feasibility study successfully demonstrated non-destructive radiography of encapsulated, high density, nuclear material and this paper details the next phase of technological development. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2014

Gaseous Chemistry and Aerosol Mechanism Developments for Version 3.5.1 of the Online Regional Model, WRF-Chem

We have made a number of developments in the regional coupled model WRF-Chem, with the aim of making the model more suitable for prediction of atmospheric composition and of interactions between air quality and weather. We have worked on the European domain, with a particular focus on making the model suitable for the study of night time chemistry and oxidation by the nitrate radical in the UK atmosphere. A reduced form of the Common Reactive Intermediates gas-phase chemical mechanism (CRIv2-R5) has been implemented to enable more explicit simulation of VOC degradation. N2O5 heterogeneous chemistry has been added to the existing sectional MOSAIC aerosol module, and coupled to both the CRIv2-R5 and existing CBM-Z gas phase scheme. Modifications have also been made to the sea-spray aerosol emission representation, allowing the inclusion of primary organic material in sea-spray aerosol. Driven by appropriate emissions, wind fields and chemical boundary conditions, implementation of the different developments is illustrated in order to demonstrate the impact that these changes have in the North-West European domain. These developments are now part of the freely available WRF-Chem distribution.

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

Styrene Thermal Decomposition and Its Reaction with Acetylene under Shock Tube Pyrolysis Conditions: an Experimental and Kinetic Modeling Study

Styrene is an important compound for polymer production and a key intermediate in gas-phase kinetics of polycyclic aromatic hydrocarbons (PAHs). For the first time, the pyrolysis of styrene with and without the presence of acetylene is investigated in a single-pulse shock tube coupled to gas chromatography and mass spectrometry. For each reaction system, quantitative speciation profiles are probed within the temperature range of 1100-1730 K, nominal pressure of 20 bar, and reaction duration of similar to 4 ms. A kinetic model is built to simulate the results. The model explains how styrene is consumed under high-pressure pyrolytic conditions, how the secondary chemistry of intermediate products affect subsequent PAH formation, and how acetylene addition alters the reaction pathways. Throughout the temperature range, styrene breakdown is dominated by the bimolecular interaction between styrene and hydrogen atom, which produces benzene+vinyl or phenyl and ethylene through the stabilization of 2-phenylethyl and its subsequent dissociation. As a result, large amounts of phenyl accumulate, which react with styrene to form C14H12 species while simultaneously releasing H atoms through addition/elimination reactions. The reactivity of fuel consumption is preserved by the regeneration of H atoms as chain carriers. Several C14H10 compounds are formed as a result of the following breakdown of the C14H12 isomers, particularly stilbene, 1,1-diphenyl ethylene, and 9-methyl-9H-fluorene. The presence of acetylene as a co-reactant with styrene allows the Hydrogen-Abstraction-Acetylene-Addition (HACA) pathway to proceed from phenyl radical to enhance the production of phenylacetylene at very low temperatures and acenaphthylene. This hinders the formation of C14H12 isomers, exclusive products from pure styrene dissociation by competing with the styrene+phenyl routes.

Kinetic Modeling↗
DOE OSTI2019

Effect of Electronic Coupling on Electron Transfer Rates from Photoexcited Naphthalenediimide Radical Anion to Re(bpy)(CO) 3 X

The electron transfer rate between a donor and an acceptor depends on the free energy change for the reaction as well as differences in structure and electronic coupling between the initial and final states. Selective excitation of a naphthalenediimide radical anion (NDI•–) covalently linked at the 4-, 5-, or 6-positions of the bipyridine (bpy) in the Re(bpy)(CO) 3 X (X = Cl or pyridine) carbon dioxide reduction catalyst results in electron transfer from 2* NDI •– to Re(bpy)(CO) 3 X to form Re(bpy•–)(CO) 3 X, the first intermediate in the photocatalytic reduction of CO 2 . Femtosecond UV/vis, near-IR, and mid-IR spectroscopy on these constitutional isomers and a set of appropriate reference molecules show that systematically varying the electronic coupling as well as the reaction free energy increases the lifetime of Re(bpy•–)(CO) 3 X by an order of magnitude when the NDI chromophore is attached to the 6-position of bpy. NMR and X-ray structural studies along with computational modeling are used to identify the conformation of Re(6-NDI-bpy)(CO) 3 X responsible for these favorable changes. Extending the lifetime of the reduced complex in the covalent photosensitizer–catalyst assembly is a critical requirement for the photocatalytic CO 2 reduction and artificial photosynthesis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Progress of neutral-beam-aided diagnostics on the HL-2A tokamak

A 32/64-channel Charge eXchange Recombination Spectroscopy (CXRS) and a 7-channel motional Stark effect (MSE) polarimeter have been developed on the HL-2A tokamak. To extract the maximum time resolution of the system, the incidence fibers of the spectrometer are pitch-controlled; and the double-slit fiber bundle can increase the spatial channels with one charge-coupled device detector. The ion temperature and plasma rotation with time and spatial resolutions up to 5 ms and 1 cm are obtained. Sawtooth oscillation, transition from intermediate phase (I phase) to high confinement mode (H mode) can be clearly observed by the CXRS. The spectrometer can be utilized as the main component of the MSE polarimeter, which can effectively overcome the weak Stark effect. The pitch angles of magnetic field are obtained for 7 spatial points covering 24 cm along major radius with time resolution of 40 ms.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗