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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,297 records · Page 72
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Synergistic Multisites Fe 2 Mo 6 S 8 Electrocatalysts for Ambient Nitrogen Conversion to Ammonia

Electrochemical hydrogenation of N 2 under ambient conditions is attractive for sustainable and distributable NH 3 production but is limited by the lack of selective electrocatalysts. In this work, we describe active site motifs based on the Chevrel phase chalcogenide Fe 2 Mo 6 S 8 that exhibit intrinsic activities for converting N 2 to NH 3 in aqueous electrolytes. Despite having a very low specific surface area of ~2 m 2 /g, this catalyst exhibited a Faradaic efficiency of 12.5% and an average rate of 70 μg h –1 mg cat –1 for NH 3 production at -0.20 V vs RHE. Such activities were attributed to the unique composition and structure of Fe 2 Mo 6 S 8 that provide synergistic multisites for activating and associating key reaction intermediates. Specifically, Fe/Mo sites assist adsorption and activation of N 2 , whereas S sites stabilize hydrogen intermediate H ad * for N 2 hydrogenation. Fe in Fe 2 Mo 6 S 8 enhances binding of S with H ad * and thus inhibits the competing hydrogen evolution reaction. The spatial geometry of Fe, Mo, and S sites in Fe 2 Mo 6 S 8 promotes conversion of N 2 –H ad * association intermediates, reaching a turnover frequency of ~0.23 s –1 for NH 3 production.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

In Situ Imaging Reveals Efficient Charge Separation in Monolayer MoS 2 –WS 2 Type-II Heterojunctions

Covalently bonded in-plane two-dimensional (2D) transition metal dichalcogenide (TMD) heterojunctions with atomically sharp interfaces hold great promise for photocatalytic applications in solar energy conversion and environmental remediation; however, their spatially resolved charge distribution and transport, particularly under operando conditions, remain poorly understood. Here, we employ photoscanning electrochemical microscopy (photo-SECM) to directly visualize photoinduced charge separation in monolayer MoS 2 –WS 2 in-plane heterojunctions. Spatial separation of photogenerated carriers is observed, with electrons accumulating in MoS 2 and holes in WS 2 , leading to strongly asymmetric interfacial kinetics: Fc + reduction proceeds rapidly on MoS 2 (0.6 cm s –1 ), whereas Fc oxidation on WS 2 is significantly slower (0.008 cm s –1 ). High-resolution surface photovoltage microscopy (SPVM) enables a quantitative comparison of charge-separation capacity across architectures. The in-plane MoS 2 –WS 2 heterojunction shows the largest photovoltage contrast (−35 mV in MoS 2 , 20 mV in WS 2 ), exceeding the vertical heterojunction (−18 mV in MoS 2 , 11 mV in WS 2 ) and the individual monolayers (−12 mV for MoS 2 , – 1 mV for WS 2 ), establishing the following trend: in-plane > vertical > monolayers. Ultraviolet photoelectron spectroscopy (UPS) indicates that this directional charge separation is driven by intrinsic type-II band alignment, while photoluminescence (PL) imaging shows that the interface acts as a recombination center that limits efficient carrier extraction. These results provide direct experimental evidence of type-II-driven charge separation in in-plane heterojunctions and offer critical insights for interface design in high-efficiency photocatalytic and optoelectronic systems.

electrical properties↗
DOE OSTI2014

NO3- Coordination in Aqueous Solutions by 15 N/ 14 N and 18O/natO Isotopic Substitution: What Can We Learn from Molecular Simulation?

We explore the deconvolution of the water-nitrate correlations by the first-order difference approach involving neutron diffraction of heavy- and null-aqueous solutions of KNO 3 under 14 N 15 N and natON 18 ON substitutions to achieve a full characterization of the first water coordination around the nitrate ion. For that purpose we performed isobaric-isothermal simulations of 3.5m KNO 3 aqueous solutions at ambient conditions to generate the relevant radial distribution functions (RDF) required in the analysis (a) to identify the individual partial contributions to the total neutron weighted distribution function, (b) to isolate and assess the contribution of NO 3 -!K + pair formation, (c) to test the accuracy of the NDIS-based coordination calculations and XRDbased assumptions, and (d) to describe the water coordination around both the nitrogen and oxygen sites of the nitrate ion.

14N 15N and natON 18ON isotopic substitution↗
DOE OSTI2026

Active learning enables generation of molecules that advance the known Pareto front

Although generative models hold promise for discovering molecules with optimized desired properties, they often fail to suggest synthesizable molecules that improve upon the properties of the structures represented in the training distribution. We find that this limitation arises not only from the molecule generation process itself, but also from the poor generalization capabilities of molecular property predictors. We address this challenge by creating a closed-loop molecule generation pipeline with iterative retraining on new quantum chemical simulation data. Compared against static, single-pass generative modeling approaches, only our closed-loop iterative workflow generates molecules with properties extending beyond the training distribution (up to 0.44 standard deviations beyond the original range) and achieves a 79% improvement in out-of-distribution molecule classification accuracy. Furthermore, by conditioning molecular generation on thermodynamic stability data obtained during the iterative loop, the proportion of stable and hence potentially synthesizable molecules generated is 3.5x higher than the next-best model.

Chemistry↗
DOE OSTI2013

Comparisons of angularly and spectrally resolved Bremsstrahlung measurements to two-dimensional multi-stage simulations of short-pulse laser-plasma interactions

A 2-D multi-stage simulation model incorporating realistic laser conditions and a fully resolved electron distribution handoff has been developed and compared to angularly and spectrally resolved Bremsstrahlung measurements from high-Z planar targets. For near-normal incidence and 0.5-1 × 10{sup 20} W/cm{sup 2} intensity, particle-in-cell (PIC) simulations predict the existence of a high energy electron component consistently directed away from the laser axis, in contrast with previous expectations for oblique irradiation. Measurements of the angular distribution are consistent with a high energy component when directed along the PIC predicted direction, as opposed to between the target normal and laser axis as previously measured.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

A family of random walks with generalized Dirichlet steps

We analyze a class of continuous time random walks in R{sup d},d≥2, with uniformly distributed directions. The steps performed by these processes are distributed according to a generalized Dirichlet law. Given the number of changes of orientation, we provide the analytic form of the probability density function of the position (X{sub {sub d}}(t),t>0) reached, at time t > 0, by the random motion. In particular, we analyze the case of random walks with two steps. In general, it is a hard task to obtain the explicit probability distributions for the process (X{sub {sub d}}(t),t>0). Nevertheless, for suitable values for the basic parameters of the generalized Dirichlet probability distribution, we are able to derive the explicit conditional density functions of (X{sub {sub d}}(t),t>0). Furthermore, in some cases, by exploiting the fractional Poisson process, the unconditional probability distributions of the random walk are obtained. This paper extends in a more general setting, the random walks with Dirichlet displacements introduced in some previous papers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Effects of emitted electron temperature on the plasma sheath

It has long been known that electron emission from a surface significantly affects the sheath surrounding that surface. Typical fluid theory of a planar sheath with emitted electrons assumes that the plasma electrons follow the Boltzmann relation and the emitted electrons are emitted with zero energy and predicts a potential drop of 1.03T{sub e}/e across the sheath in the floating condition. By considering the modified velocity distribution function caused by plasma electrons lost to the wall and the half-Maxwellian distribution of the emitted electrons, it is shown that ratio of plasma electron temperature to emitted electron temperature significantly affects the sheath potential when the plasma electron temperature is within an order of magnitude of the emitted electron temperature. When the plasma electron temperature equals the emitted electron temperature the emissive sheath potential goes to zero. One dimensional particle-in-cell simulations corroborate the predictions made by this theory. The effects of the addition of a monoenergetic electron beam to the Maxwellian plasma electrons were explored, showing that the emissive sheath potential is close to the beam energy only when the emitted electron flux is less than the beam flux.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Mapping the magnetic and crystal structure in cobalt nanowires

Using off-axis electron holography under Lorentz microscopy conditions to experimentally determine the magnetization distribution in individual cobalt (Co) nanowires, and scanning precession-electron diffraction to obtain their crystalline orientation phase map, allowed us to directly visualize with high accuracy the effect of crystallographic texture on the magnetization of nanowires. The influence of grain boundaries and disorientations on the magnetic structure is correlated on the basis of micromagnetic analysis in order to establish the detailed relationship between magnetic and crystalline structure. This approach demonstrates the applicability of the method employed and provides further understanding on the effect of crystalline structure on magnetic properties at the nanometric scale.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Quantum and quasi-classical collisional dynamics of O{sub 2}–Ar at high temperatures

A hypersonic vehicle traveling at a high speed disrupts the distribution of internal states in the ambient flow and introduces a nonequilibrium distribution in the post-shock conditions. We investigate the vibrational relaxation in diatom-atom collisions in the range of temperatures between 1000 and 10 000 K by comparing results of extensive fully quantum-mechanical and quasi-classical simulations with available experimental data. The present paper simulates the interaction of molecular oxygen with argon as the first step in developing the aerothermodynamics models based on first principles. We devise a routine to standardize such calculations also for other scattering systems. Our results demonstrate very good agreement of vibrational relaxation time, derived from quantum-mechanical calculations with the experimental measurements conducted in shock tube facilities. At the same time, the quasi-classical simulations fail to accurately predict rates of vibrationally inelastic transitions at temperatures lower than 3000 K. This observation and the computational cost of adopted methods suggest that the next generation of high fidelity thermochemical models should be a combination of quantum and quasi-classical approaches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Collisionless coupling of a high- β expansion to an ambient, magnetized plasma. II. Experimental fields and measured momentum coupling

The momentum coupled to a magnetized, ambient argon plasma from a high-β, laser-produced carbon plasma is researched in a collisionless, weakly coupled limit. The total electric field was measured by separately examining the induced component associated with the rapidly changing magnetic field of the high-β (kinetic β~10 6 ), expanding plasma and the electrostatic component due to polarization of the expansion. Their temporal and spatial structures are discussed and their effect on the ambient argon plasma (thermal β~10 –2 ) is confirmed with a laser-induced fluorescence diagnostic, which directly probed the argon ion velocity distribution function. For the given experimental conditions, the electrostatic field is shown to dominate the interaction between the high-β expansion and the ambient plasma. Particularly, the expanding plasma couples energy and momentum into the ambient plasma by pulling ions inward against the flow direction.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

A Fast and Accurate Reduced-Order Model for High-Intensity Transferred Arc Discharges

Arc discharges are widely used in welding, plasma smelting, and other industrial processes, where variations in operating conditions strongly affect arc stability, temperature distribution, and energy transfer. Accurate modeling of these phenomena typically requires computationally expensive high-fidelity simulations. This study presents a hierarchy of three arc discharge models with progressively reduced physical fidelity. The high-fidelity model provides a fully physics-resolved reference, the reduced-order model reproduces the dominant thermal and flow characteristics of the arc with reasonable accuracy, and the Elenbaas-Heller model captures key trends in a simplified, rapid formulation. This hierarchy demonstrates that reduced-order model can effectively balance predictive fidelity and computational efficiency, providing practical tools for arc simulation and parametric studies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Effect of nanoparticle sizes on the extinction spectrum of colloidal solutions produced by laser ablation of gold in water

We have measured the extinction spectra of colloidal solutions of gold nanoparticles synthesised by nanosecond laser ablation in water for the conditions of a bimodal particle size distribution. The extinction spectra are analysed by using the Mie theory and the contribution of particles of different sizes to the radiation attenuation is established. A method is proposed for determining the concentrations of individual populations of particles in a solution on the basis of the spectral dependence of the extinction coefficient. Mechanisms of the nanoparticle formation during laser ablation of metals in liquids are discussed. (nanoparticles)

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Destruction and observational signatures of sun-impacting comets

Motivated by recent data on comets in the low corona, we discuss destruction of “Sun-impacting” comets in the dense lower atmosphere. Perihelion distances q≲R{sub ⊙} and masses M{sub o}≫10{sup 12} g are required to reach such depths. Extending earlier work on planetary atmosphere impacts to solar conditions, we evaluate the mechanisms and distribution of nucleus mass and energy loss as functions of M{sub o} and q, and of parameter X=2Q/C{sub H}v{sub o}{sup 2}. Q is the total specific energy for ablative mass-loss, C{sub H} the bow-shock heat-transfer efficiency, and v{sub o} the solar escape speed (619 km s{sup −1}). We discuss factors affecting Q and C{sub H} and conclude that, for solar v{sub o},X is most likely <1 and solar-impactors mostly ablated before decelerating. Sun-impacting comets have energies M{sub o}v{sub o}{sup 2}/2∼2×10{sup 30}×(M{sub o}/10{sup 15} g) erg, (comparable to magnetic flares ∼10{sup 29−33}). This is released as a localized explosive airburst within a few scale heights H≃200 km of the photosphere, depending weakly on M{sub o},q and X. For X=10{sup −2} and M{sub o}=10{sup 15} g, a shallow incidence (e.g., polar θ∼cos{sup −1}(0.01)) Kreutz comet airburst occurs at atmospheric density n∼3×10{sup 15} cm{sup −3}—a height of 700 km (3.5 H) above the photosphere (where n=n{sub o}=10{sup 17} cm{sup −3}). The airburst n scales as ∼(M{sub o}Xcos{sup 3}θ){sup 1/2} (while height z( km)=200ln(n{sub o}/n)) so n increases 1000 × (700 km deeper) for vertical entry. Such airbursts drive flare-like phenomena including prompt radiation, hot rising plumes, and photospheric ripples, the observability and diagnostic value of which we discuss.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

SOLAR TRANSITION REGION LINES OBSERVED BY THE INTERFACE REGION IMAGING SPECTROGRAPH: DIAGNOSTICS FOR THE O IV AND Si IV LINES

The formation of the transition region O IV and Si IV lines observable by the Interface Region Imaging Spectrograph (IRIS) is investigated for both Maxwellian and non-Maxwellian conditions characterized by a κ-distribution exhibiting a high-energy tail. The Si IV lines are formed at lower temperatures than the O IV lines for all κ. In non-Maxwellian situations with lower κ, the contribution functions are shifted to lower temperatures. Combined with the slope of the differential emission measure, it is possible for the Si IV lines to be formed at very different regions of the solar transition region than the O IV lines; possibly close to the solar chromosphere. Such situations might be discernible by IRIS. It is found that photoexcitation can be important for the Si IV lines, but is negligible for the O IV lines. The usefulness of the O IV ratios for density diagnostics independently of κ is investigated and it is found that the O IV 1404.78 Å/1399.77 Å ratio provides a good density diagnostics except for very low T combined with extreme non-Maxwellian situations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

SPECTRUM-DRIVEN PLANETARY DEGLACIATION DUE TO INCREASES IN STELLAR LUMINOSITY

Distant planets in globally ice-covered, ''snowball'', states may depend on increases in their host stars' luminosity to become hospitable for surface life. Using a general circulation model, we simulated the equilibrium climate response of a planet to a range of instellations from an F-, G-, or M-dwarf star. The range of instellation that permits both complete ice cover and at least partially ice-free climate states is a measure of the climate hysteresis that a planet can exhibit. An ice-covered planet with high climate hysteresis would show a higher resistance to the initial loss of surface ice coverage with increases in instellation, and abrupt, extreme ice loss once deglaciation begins. Our simulations indicate that the climate hysteresis depends sensitively on the host star spectral energy distribution. Under fixed CO{sub 2} conditions, a planet orbiting an M-dwarf star exhibits a smaller climate hysteresis, requiring smaller instellation to initiate deglaciation than planets orbiting hotter, brighter stars. This is due to the higher absorption of near-infrared radiation by ice on the surfaces and greenhouse gases and clouds in the atmosphere of an M-dwarf planet. Increases in atmospheric CO{sub 2} further lower the climate hysteresis, as M-dwarf snowball planets exhibit a larger radiative response than G-dwarf snowball planets for the same increase in CO{sub 2}. For a smaller hysteresis, planets near the outer edge of the habitable zone will thaw earlier in their evolutionary history, and will experience a less abrupt transition out of global ice cover.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Generalized master equation for particle transport in binary random media with renewal statistics

Particle transport in binary stochastic mixtures is classically modeled assuming Markovian or exponential mixing statistics but in many applications material memory invalidates the Markov assumption. For non-Markovian mixing characterized by alternating renewal processes, a transport-theoretic framework is presented that provides an exact description of transport in nonscattering random binary media with general non-exponential statistics. Our approach is to Markovianize the problem by augmenting the {material type, particle flux} state space with the age or distance from the last interface. A Chapman-Kolmogorov equation is formulated for the joint probability density of the material type, particle flux, and age, and subsequently reduced to a generalized Master equation (GME) in differential form. This constitutes the primary result of this work. A state-updating Monte Carlo algorithm consistent with the GME is developed and benchmarked against analytical solutions for multiple chord-length laws. For purely absorbing renewal statistical media, the GME reproduces analytical benchmarks for the equilibrium age distribution, interior mean/variance of material-conditioned fluxes, and boundary transmittance. Simulations further demonstrate that a Markov (exponential) approximation of non-exponential statistics can introduce large errors in transmittance and interior flux profiles. Lastly, the reintroduction of memory due to scattering is briefly addressed through heuristic considerations.

Fluctuations & noise↗
DOE OSTI2025

Optimization-Based Dynamic Voltage Support of Microgrids Using Energy Storage Systems

A microgrid network is characterized by a high R/X ratio, making the voltage more sensitive to active power changes compared to bulk power systems, where the voltage is regulated primarily by reactive power. Due to its sensitivity, voltage control approaches for microgrids should also consider the active power input coupling, making it very different from conventional power systems. Additionally, as the energy costs associated with active and reactive powers are different and the operational conditions of microgrids connected to active distribution systems vary over time, the ideal controller to provide voltage support must be flexible enough to handle these technical and operational constraints. This paper proposes a model predictive control approach to provide dynamic voltage support using energy storage systems. This approach uses a simplified predictive model of the system to solve the model predictive control problem. By proper selection of model predictive control weighting parameters, the quality of service provided can be adjusted to achieve the desired performance. A simulation study in MATLAB/Simulink validates the proposed approach for the Cordova, Alaska microgrid. Results show that the performance of the voltage support can be adjusted depending on the choice of weight and constraints of the controller.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

On the Impact of High-Order Harmonic Generation in Electrical Distribution Systems

The modern power grid has seen a rise in the integration of non-linear loads, presenting a significant concern for operators. These loads introduce unwanted harmonics, leading to potential issues such as overheating and improper functioning of circuit breakers. In pursuing a more sustainable grid, the adoption of electric vehicles (EVs) and photovoltaic (PV) systems in residential networks has increased. Understanding and examining the effects of high-order harmonic frequencies beyond $1.5$ kHz is crucial to understanding their impact on the operation and planning of electrical distribution systems under varying nonlinear loading conditions. This study investigates a diverse set of critical power electronic loads within a household modeled using PSCAD/EMTdc, analyzing their unique harmonic spectra. This information is utilized to run the time-series harmonic analysis program in OpenDSS on a modified IEEE 34 bus test system model. The impact of high-order harmonics is quantified using metrics that evaluate total harmonic distortion (THD), transformer harmonic-driven eddy current loss component, and propagation of harmonics from the source to the substation transformer.

Peerzada, Aaqib A. [BATTELLE (PACIFIC NW LAB)]↗