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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Metal chalcogenide synthesis method and applications

A method for synthesizing a metal chalcogenide nanocrystal (NC) material includes reacting a metal material and an ammonium chalcogenide material in an organic solvent material. The method provides that the metal chalcogenide nanocrystal material may be synthesized by a heating-up method at large scale (i.e., greater than 30 grams). Ammonium chalcogenide salts exhibit high reactivity and metal chalcogenide nanocrystals can be synthesized at low temperatures (i.e., less than 200° C.) with high conversion yields (i.e., greater than 90 percent).

36 MATERIALS SCIENCE↗
DOE OSTI2015

High quality electron bunch generation with CO{sub 2}-laser-plasma interaction

CO{sub 2} laser-driven electron acceleration in low-density plasma is demonstrated using particle-in-cell simulation. An intense CO{sub 2} laser pulse of long wavelength excites a wake bubble that has a large elongated volume for accelerating a large number of electrons before reaching the charge saturation limit. A transversely injected laser pulse is used to induce and control the electron injection. It is found that an electron bunch with total charge up to 10 nC and absolute energy spread less than 16 MeV can be obtained. As a result, the charge per energy interval of the bunch reaches up to 0.6 nC/MeV. Intense CO{sub 2}-laser based electron acceleration can provide a new direction for generating highly charged electron bunches with low energy spread, which is of much current interest, especially for table-top X-ray generation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

Patterns of patient specific dosimetry in total body irradiation

Purpose: Total body irradiation (TBI) has been used for bone marrow transplant for hematologic and immune deficiency conditions. The goal of TBI is to deliver a homogeneous dose to the entire body, with a generally accepted range of dose uniformity being within {+-}10% of the prescribed dose. The moving table technique for TBI could make dose uniform in whole body by adjusting couch speed. However, it is difficult to accurately estimate the actual dose by calculation and hence in vivo dosimetry (IVD) is routinely performed. Here, the authors present patterns of patient-specific IVD in 161 TBI patients treated at our institution. Methods: Cobalt-60 teletherapy unit (Model C9 Cobalt-60 teletherapy unit, Picker X-ray Corporation) with customized moving bed (SITI Industrial Products, Inc., Fishers, IN) were used for TBI treatment. During treatment, OneDose{sup TM} (Sicel Technology, NC) Metal Oxide-silicon Semiconductor Field Effect Transistor detectors were placed at patient body surface; both entrance and exit side of the beam at patient head, neck, mediastinum, umbilicus, and knee to estimate midplane dose. When large differences (>10%) between the prescribed and measured dose were observed, dose delivery was corrected for subsequent fractions by the adjustment of couch speed and/or bolus placement. Under IRB exempt status, the authors retrospectively analyzed the treatment records of 161 patients who received TBI treatment between 2006 and 2011. Results: Across the entire cohort, the median {+-} SD (range) percent variance between calculated and measured dose for head, neck, mediastinum, umbilicus, and knee was -2.3 {+-} 10.2% (-66.2 to +35.3), 1.1 {+-} 11.5% (-62.2 to +40.3), -1.9 {+-} 9.5% (-66.4 to +46.6), -1.1 {+-} 7.2% (-35.2 to +42.9), and 3.4 {+-} 12.2% (-47.9 to +108.5), respectively. More than half of treatments were within {+-}10% of the prescribed dose for all anatomical regions. For 80% of treatments (10%-90%), dose at the umbilicus was within {+-}10%. However, some large differences greater than 35% were also found at several points. For one case, the knee received double the prescribed dose. When the dose differences for multiple fractions were averaged, compliance ({+-}10%) between the prescription and measured dose was improved compared to the dose difference of the first single fraction, for example, as at umbilicus, which improved from 83.9% to 98.5%. Conclusions: Actual dose measurement analysis of TBI patients revealed a potentially wide variance from the calculated dose. Based from their IVD method for TBI using Cobalt-60 irradiator and moving table, {+-}10% over entire body is hard to achieve. However, it can be significantly improved with immediate feedback after the first fraction prior to subsequent treatments.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Low‐Loss Far‐Infrared Surface Phonon Polaritons in Suspended SrTiO 3 Nanomembranes

Phonon polaritons (PhPs), excitations arising from the coupling of light with lattice vibrations, enable light confinement and local field enhancement, which is essential for various photonic and thermal applications. To date, PhPs with high confinement and low loss are mainly observed in the mid-infrared regime and mostly in manually exfoliated flakes of van der Waals (vdW) materials. In this work, the existence of low-loss, thickness-tunable phonon polaritons in the far-infrared regime within transferable freestanding SrTiO 3 membranes synthesized through a scalable approach, achieving high figures of merit is demonstrated, which are comparable to the previous record values from the vdW materials. Leveraging atomic precision in thickness control, large dimensions, and compatibility with mature oxide electronics, functional oxide membranes present a promising large-scale 2D platform alternative to vdW materials for on-chip polaritonic technologies in the infrared regime.

functional oxide membranes↗
DOE OSTI2024

Laser-driven ion and electron acceleration from near-critical density gas targets: Towards high-repetition rate operation in the 1 PW, sub-100 fs laser interaction regime

Ion acceleration from gaseous targets driven by relativistic-intensity lasers was demonstrated as early as the late 1990s, yet most of the experiments conducted to date have involved picosecond-duration, Nd:glass lasers operating at low repetition rate. Here, we present measurements on the interaction of ultraintense ( ≈ 10 20 W cm − 2 , 1 PW ) , ultrashort ( ≈ 70 fs ) Ti:Sa laser pulses with near-critical ( ≈ 10 20 cm − 3 ) helium gas jets, a debris-free targetry with the potential for future compatibility with high ( ≈ 1 Hz ) repetition rate operation. We provide evidence of α particles being forward accelerated up to ≈ 2.7 − MeV energy with a total flux of ≈ 10 11 sr − 1 as integrated over > 0.1 − MeV energies and detected within a 0.5 − mrad solid angle. We also report on on-axis emission of relativistic electrons with an exponentially decaying spectrum characterized by a ≈ 10 − MeV slope, i.e., five times larger than the standard ponderomotive scaling. The total charge of these electrons with energy above 2 MeV is estimated to be of ≈ 1 nC , corresponding to ≈ 0.1 % of the laser drive energy. In addition, we observe the formation of a plasma channel, extending longitudinally across the gas density maximum and expanding radially with time. These results are well captured by large-scale particle-in-cell simulations, which reveal that the detected fast ions most likely originate from reflection off the rapidly expanding channel walls. The latter process is predicted to yield ion energies in the MeV range, which compare well with the measurements. Finally, direct laser acceleration is shown to be the dominant mechanism behind the observed electron energization. Published by the American Physical Society 2024

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1994

Microphysical modeling of cirrus. 2: Sensitivity studies

The one-dimensional cirrus model described in part 1 of this issue has been used to study the sensitivity of simulated cirrus microphysical and radiative properties to poorly known model parameters, poorly understood physical processes, and environmental conditions. Model parameters and physical processes investigated include nucleation rate, mode of nucleation (e.g., homogeneous freezing of aerosols and liquid droplets or heterogeneous deposition), ice crystal shape, and coagulation. These studies suggest that the leading sources of uncertainty in the model are the phase change (liquid-solid) energy barrier and the ice-water surface energy which dominate the homogeneous freezing nucleation rate and the coagulation sticking efficiency at low temperatures which controls the production of large ice crystals (radii greater than 100 mcirons). Environmental conditions considered in sensitivity tests were CN size distribution, vertical wind speed, and cloud height. We found that (unlike stratus clouds) variations in the total number of condensation nuclei (NC) have little effect on cirrus microphysical and radiative properties, since nucleation occurs only on the largest CN at the tail of the size distribution. The total number of ice crystals which nucleate has little or no relationship to the number of CN present and depends primarily on the temperature and the cooling rate. Stronger updrafts (more rapid cooling) generate higher ice number densities, ice water content, cloud optical depth, and net radiative forcing. Increasing the height of the clouds in the model leads to an increase in ice number density, a decrease in effective radius, and a decrease in ice water content. The most prominent effect of increasing cloud height was a rapid increase in the net cloud radiative forcing which can be attributed to the change in cloud temperature as well as change in cloud ice size distributions. It has long been recognized that changes in cloud height or cloud area have the greatest potential for causing feedbacks on climate change. Our results suggest that variations in vertical velocity or cloud microphysical changes associatd with cloud height changes may also be important.

Jensen, Eric J.↗
DOE OSTI2018

Unimolecular Reaction of Methyl Isocyanide to Acetonitrile: A High-Level Theoretical Study

A combination of high-level coupled-cluster calculations and two-dimensional master equation approaches based on semiclassical transition state theory is used to reinvestigate the classic prototype unimolecular isomerization of methyl isocyanide (CH 3 NC) to acetonitrile (CH 3 CN). The activation energy, reaction enthalpy, and fundamental vibrational frequencies calculated from first-principles agree well with experimental results. In addition, the calculated thermal rate constants adequately reproduce those of experiment over a large range of temperature and pressure in the falloff region, where experimental results are available, and are generally consistent with statistical chemical kinetics theory (such as Rice-Ramsperger-Kassel-Marcus (RRKM) and transition state theory (TST)).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

A simple facile approach to large scale synthesis of high specific surface area silicon nanoparticles

An inexpensive, facile, and high throughput synthesis of silicon nanoparticles was achieved by the mechano-chemical reduction reaction of magnesium silicide (Mg{sub 2}Si) and silicon monoxide (SiO) using a high energy mechanical milling (HEMM) technique followed by acid leaching. Characterization of the resultant product using X-Ray diffraction, Raman spectroscopy, scanning electron microscopy (SEM), transmission electron microscopy (TEM) and surface area analyses was performed at various stages of the synthesis process. XRD patterns show that the final product formed is single phase silicon and the nanocrystalline nature was confirmed by the shifted transverse optical (TO) band, characteristic of nc-Si determined by Raman analysis. SEM and TEM shows the presence of particles of different sizes in the range of few nanometers to agglomerates of few microns which is consistent with products obtained from mechanical milling. BET measurements show a very high specific surface area (SSA) of ∼190 m{sup 2}/g obtained due to acid leaching which is also validated by the porous nature of the particles confirmed by the SEM images. - Graphical abstract: Schematic showing the large scale production of nanosized silicon and BET surface area of the product formed at various stages.

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

Formation and Detriments of Residual Alkaline Compounds on High-Nickel Layered Oxide Cathodes

High-nickel layered oxides LiNi x M 1-x O 2 (x ≥ 0.9) have emerged as promising cathode materials for automotive batteries due to their high energy density and lower cost. However, the formation and accumulation of surface alkaline compounds during storage hinder their mass production and commercialization. Here, in this study, a validated chemical method is employed to deconvolute and quantify the evolution of each residual lithium compound in four representative cathodes during ambient-air storage, viz., LiNiO 2 (LNO), LiNi 0.95 Co 0.05 O 2 (NC), LiNi 0.95 Mn 0.05 O 2 (NM), and LiNi 0.95 Al 0.05 O 2 (NA). Furthermore, the activation energy of the reaction between water and the cathode is determined by measuring the leached LiOH concentration at various temperatures. While residual lithium and time-of-flight secondary-ion mass spectrometry measurements collectively reveal that the air stability overall follows the trend of NM > NA ≈ NC > LNO, the aged NM exhibits the highest charge-transfer resistance and the worst electrochemical performance among the cathodes. In situ, X-ray diffraction and scanning transmission electron microscopy unveil that the aged NM is plagued by a large area of resistive spinel-like M 3–x Li x O 4 phases, leading to aggravated particle reaction heterogeneity. Finally, a one-step recalcination method is demonstrated effective in fully restoring the degraded cathodes. This work provides insights into overcoming air sensitivity issues of high-Ni cathodes.

(S)TEM↗
DOE OSTI2025

Measurement of magnetic dipole strength in 40 Ar between 9.3 and 10.3 MeV excitation energy and impact on neutral current neutrino interaction

The magnetic dipole strength 𝐵⁡(𝑀⁢1 ↑) of 40 Ar was measured in the excitation energy range between 9.3 and 10.3 MeV. The nuclear resonance fluorescence technique was used with monoenergetic, linearly polarized incident photon beams. The new data increase the known 𝐵⁡(𝑀⁢1 ↑) strength in this important excitation energy range by a factor of 2, resulting in an equivalent increase of the calculated neutral current neutrino cross section of 40 Ar . This observation is of special interest for liquid-argon (LAr)-based neutrino detectors. 𝐵⁡(𝑀⁢1 ↑) strength has not been found between 10.3 and 11.7 MeV excitation energy. In conclusion, with the new data, a more reliable detection capability of the large Deep Underground Neutrino Experiment LAr detectors can be derived for potential core-collapse supernova neutrinos via the neutral current interaction.

Energy levels↗
DOE OSTI2020

Engineering efficient bifunctional electrocatalysts for rechargeable zinc–air batteries by confining Fe–Co–Ni nanoalloys in nitrogen-doped carbon nanotube@nanosheet frameworks

Developing precious-metal-free bifunctional oxygen reduction and evolution reaction (ORR/OER) electrocatalysts is of great significance for several key energy conversion and storage systems, yet remains a formidable challenge. In this work, we systematically designed Fe–Co–Ni trimetallic nanoalloys encapsulated in nitrogen-doped carbon nanotube@nanosheet frameworks (FeCoNi-NC) for application as effective bifunctional ORR/OER electrocatalysts. The rational structural design of FeCoNi-NC provides hierarchical porosity coupled with greatly increased effective electrochemical specific area for exposing abundant active sites and enhanced mass-transfer capability toward the ORR/OER. Experimental observations and theoretical calculations confirmed that Fe–Co–Ni nanoalloys interacting with pyridinic nitrogen-rich carbon synergistically optimized the adsorption/desorption free energies of oxygen intermediates, thus significantly enhancing the intrinsic ORR/OER activity. Consequently, FeCoNi-NC exhibits remarkable bifunctionality for the ORR (half-wave potential of 0.89 V) and OER (1.54 V at 10 mA cm –2 ) with ΔE = 0.65 V, and even outperforms Pt/C–RuO 2 benchmarks. Moreover, the corresponding zinc–air battery shows large power density (315.2 mW cm –2 ), high capacity (803.78 mA h g –1 at 100 mA cm –2 ) and excellent cycling durability (over 100 hours at 50 mA cm –2 ), further testifying its practical applications. This work demonstrates an effective pathway to highly active non-precious-metal bifunctional catalysts toward sustainable energy technologies.

25 ENERGY STORAGE↗
DOE OSTI2021

The Relationship between Precipitation and Precipitable Water in CMIP6 Simulations and Implications for Tropical Climatology and Change

It is well documented that over the tropical oceans, column-integrated precipitable water (pw) and precipitation (P) have a nonlinear relationship. In this study moisture budget analysis is used to examine this P–pw relationship in a normalized precipitable water framework. It is shown that the parameters of the nonlinear relationship depend on the vertical structure of moisture convergence. Specifically, the precipitable water values at which precipitation is balanced independently by evaporation versus by moisture convergence define a critical normalized precipitable water, pw nc . This is a measure of convective inhibition that separates tropical precipitation into two regimes: a local evaporation-controlled regime with widespread drizzle and a precipitable water–controlled regime. Most of the 17 CMIP6 historical simulations examined here have higher pw nc compared to ERA5, and more frequently they operate in the drizzle regime. When compared to observations, they overestimate precipitation over the high-evaporation oceanic regions off the equator, thereby producing a ‘‘double ITCZ’’ feature, while underestimating precipitation over the large tropical landmasses and over the climatologically moist oceanic regions near the equator. The responses to warming under the SSP585 scenario are also examined using the normalized precipitable water framework. It is shown that the critical normalized precipitable water value at which evaporation versus moisture convergence balance precipitation decreases as a result of the competing dynamic and thermodynamic responses to warming, resulting in an increase in drizzle and total precipitation. Statistically significant historical trends corresponding to the thermodynamic and dynamic changes are detected in ERA5 and in lowintensity drizzle precipitation in the PERSIANN precipitation dataset.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Elementary framework for cold field emission from quantum-confined, non-planar emitters

For suitably small field emitters, the effects of quantum confinement at the emitter tip may have a significant impact on the emitter performance and total emitted current density (ECD). Since the geometry of a quantum system uniquely determines the magnitude and distribution of its energy levels, a framework for deriving ECD equations from cold field electron emitters of arbitrary geometry and dimensionality is developed. In the interest of obtaining semi-analytical ECD equations, the framework is recast in terms of plane wave solutions to the Schrödinger equation via the use of the Jeffreys-Wentzel-Kramers-Brillouin approximation. To demonstrate the framework's consistency with our previous work and its capabilities in treating emitters with non-planar geometries, ECD equations were derived for the normally unconfined cylindrical nanowire (CNW) and normally confined (NC) CNW emitter geometries. As a function of the emitter radius, the NC CNW emitter ECD profile displayed a strong dependence on the Fermi energy and had an average ECD that exceeded the Fowler-Nordheim equation for typical values of the Fermi energy due to closely spaced, singly degenerate energy levels (excluding electron spin), comparatively large electron supply values, and the lack of a transverse, zero-point energy. Such characteristics suggest that emitters with non-planar geometries may be ideal for emission from both an electron supply and electrostatics perspective.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Evidence for the Band-Edge Exciton of CuInS 2 Nanocrystals Enables Record Efficient Large-Area Luminescent Solar Concentrators

Ternary I-III-VI 2 nanocrystals (NCs), such as CuInS 2 , are receiving attention as heavy-metals-free materials for solar cells, luminescent solar concentrators (LSCs), LEDs, and bio-imaging. The origin of the optical properties of CuInS 2 NCs are however not fully understood. A recent theoretical model suggests that their characteristic Stokes-shifted and long-lived luminescence arises from the structure of the valence band (VB) and predicts distinctive optical behaviours in defect-free NCs: the quadratic dependence of the radiative decay rate and the Stokes shift on the NC radius. If confirmed, this would have crucial implications for LSCs as the solar spectral coverage ensured by low-bandgap NCs would be accompanied by increased re-absorption losses. Here, by studying stoichiometric CuInS 2 NCs, it is revealed for the first time the spectroscopic signatures predicted for the free band-edge exciton, thus supporting the VB-structure model. At very low temperatures, the NCs also show dark-state emission likely originating from enhanced electron-hole spin interaction. In this study, the impact of the observed optical behaviours on LSCs is evaluated by Monte Carlo ray-tracing simulations. Based on the emerging device design guidelines, optical-grade large-area (30×30 cm 2 ) LSCs with optical power efficiency (OPE) as high as 6.8% are fabricated, corresponding to the highest value reported to date for large-area devices.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Photoinduced Rotation of Colloidal Semiconductor Nanocrystals in an Electric Field

In this work, we demonstrate that solution-phase semiconductor nanocrystals (NCs) undergo photoinduced rotation in an external electric field. Present measurements backed by theoretical calculations show that the rotation of colloidal NCs is driven by the excited-state dipole moment, which is counterbalanced by the solvent viscosity drag. Corresponding angular velocities range from 0.5°/ns for cubic CsPbBr 3 NCs to 3°/ns for nanoparticles with a large photoinduced charge separation (CdSe/CdS core–shell and dot-in-a-rod NCs). Because of photoinduced rotation, solution-phase semiconductor NCs exhibited an order-of-magnitude increase in the spectral changes caused by the quantum confined Stark effect (QCSE), compared to solid NC assemblies. The enhanced QCSE of colloidal NCs reflected their global alignment in solution, which could be retained in a solid environment by slow crystallization. Overall, we expect that the demonstrated phenomenon of the colloidal nanocrystal rotation in an electric field will open up new avenues for developing electro-optical and voltage-sensitive applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

High Affinity Electrostatic Interactions Support the Formation of CdS Quantum Dot:Nitrogenase MoFe Protein Complexes

Nitrogenase MoFe protein can be coupled with CdS nanocrystals (NCs) to enable photocatalytic N 2 reduction. The nature of interactions that support complex formation is of paramount importance in intermolecular electron transfer that supports catalysis. In this work we have employed microscale thermophoresis to examine binding interactions between 3-mercaptopropionate capped CdS quantum dots (QDs) and MoFe protein over a range of QD diameters (3.4-4.3 nm). The results indicate that the interactions are largely electrostatic, with the strength of interactions similar to that observed for the physiological electron donor. In addition, the strength of interactions is sensitive to the QD diameter, and the binding interactions are significantly stronger for QDs with smaller diameters. Furthermore, the ability to quantitatively assess NC protein interactions in biohybrid systems supports strategies for understanding properties and reaction parameters that are important for obtaining optimal rates of catalysis in biohybrid systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

High average current HVDC electron gun for EIC hadron cooling

A critical R&D initiative for the Electron Ion Collider (EIC) involves the design of an electron gun capable of gen erating a high average current and high-brightness electron beam for the hadron cooler. This is essential to preserve hadron beam quality and achieve the collider’s luminosity target of 1 × 10 34 s −1 cm −2 . For an energy recovery linac (ERL)-based hadron cooler, the gun must deliver a high average current of 98.5 mA, a normalized transverse emittance of less than 2 mm−mrad, and a bunch charge of up to 2.5 nC. This proceeding outlines the high-voltage design of a DC gun operating at 500 kV, with conditioning capability up to 600 kV. The design incorporates several unique fea tures, including the use of inverted ceramic at this voltage level, active cooling for the cathode, and large single-crystal multi-alkali cathodes grown on a silicon carbide substrate. High-brightness electron sources are also pivotal for other ad vanced applications, such as high-intensity gamma sources, future 𝑒 + 𝑒 − colliders, and ultra-deep UV sources for the semiconductor industry. Additionally, this paper provides an overview of the hadron cooling approaches planned or proposed for the EIC.

43 PARTICLE ACCELERATORS↗
DOE OSTI2017

Characterization of Carbenes via Hydrogenation Energies, Stability, and Reactivity: What's in a Name?

Abstract The hydrogenation energies and singlet–triplet (S–T) splittings at the G3MP2 level of theory have been calculated for a wide range of carbenes. The carbene, :CXY with different substituents (X, Y=H, CN, NC, F, Cl, OH, OCH 3 , CH 3 , CF 3 , SiH 3 , SiMe 3 , phenyl, CH=O, PH 2 , and NH 2 ) at the carbenic carbon center, immidazole‐based carbenes, Bertrand's carbenes, and Seppelt's CF 3 CSF 3 were studied. The stable carbenes are singlets with large S–T splittings and with the least exothermic hydrogenation energies. The singlet ground state immidazole‐based carbenes are calculated to have the least exothermic hydrogenation energies (−15 to −30 kcal mol −1 ) and the largest S–T gaps. The singlet ground states of the Bertrand carbenes have more exothermic hydrogenation (ca. −67 kcal mol −1 ) energies and much smaller S–T gaps. The more exothermic reaction energies arise due to the need to make the phosphorus planar in the carbene so that it can donate into the empty p‐orbital at the carbene carbon center. The bending potential at the carbene carbon center in the Bertrand compounds is very flat with a large XC:Y angle. Seppelt's CF 3 CSF 3 appears to be energetically similar to the Bertrand system, probably due to the required adjustments for geometric distortions at the sulfur center.

Vasiliu, Monica↗