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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Observation of Medium-Induced Yield Enhancement and Acoplanarity Broadening of Low-𝑝T Jets from Measurements in 𝑝⁢𝑝 and Central Pb-Pb Collisions at $\sqrt{s_{NN}}$ = 5.02 TeV

The ALICE Collaboration reports the measurement of semi-inclusive distributions of charged-particle jets recoiling from a high transverse momentum (high p T ) hadron trigger in proton-proton and central Pb-Pb collisions at $\sqrt{s_{NN}}$ = 5.02 TeV. A data-driven statistical method is used to mitigate the large uncorrelated background in central Pb-Pb collisions. Recoil jet distributions are reported for jet resolution parameter R = 0.2, 0.4, and 0.5 in the range 7 < p T.jet < 140 GeV=c and trigger-recoil jet azimuthal separation π/2 < Δφ < π. The measurements exhibit a marked medium-induced jet yield enhancement at low p T and at large azimuthal deviation from Δφ ~ π. The enhancement is characterized by its dependence on Δφ, which has a slope that differs from zero by 4.7σ. Comparisons to model calculations incorporating different formulations of jet quenching are reported. These comparisons indicate that the observed yield enhancement arises from the response of the QGP medium to jet propagation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Reconstruction of neutrino events in the Accelerator Neutrino Neutron Interaction Experiment. Part I

The Accelerator Neutrino Neutron Interaction Experiment (ANNIE) was designed to reconstruct neutrino events from the Fermilab Booster Neutrino Beam (BNB) with the parallel goals of measuring neutron production in interactions with oxygen and serving as a testbed for new technology. The ANNIE detector consists of a 26-ton water Cherenkov target tank instrumented with conventional photomultiplier tubes (PMTs), a downstream tracking muon spectrometer, and an upstream double wall of plastic scintillator to serve to veto charged particles incoming from neutrino events that occur upstream of the experimental setup. ANNIE has also deployed multiple Large-Area Picosecond PhotoDetectors (LAPPDs) and a test vessel of water-based liquid scintillator (WbLS). This paper describes the event reconstruction performance of the detector before implementation of these novel technologies, which will serve as a baseline against which their impact can be measured. That said, even the techniques used for event reconstruction using only the conventional PMT array and muon spectrometer are significantly different than those used in other water Cherenkov detectors due to the small size of ANNIE (which makes nanosecond-scale timing not as useful as in a large detector) and the availability of reconstruction information from the tracking muon spectrometer. We demonstrate that combining the information from these two elements into a single fit using only pattern recognition yields a muon vertex uncertainty of 60 cm, a directional uncertainty of 13.2 degrees, and energy reconstruction uncertainty of about 10% for BNB muon neutrino Charged Current Zero Pion (CC0π) events.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Extending the Mott–Gurney law to one-dimensional nonplanar diodes using point transformations

Recent studies have applied variational calculus, conformal mapping, and point transformations to generalize the one-dimensional (1D) space-charge limited current density (SCLCD) and electron emission mechanisms to nonplanar geometries; however, these assessments have focused on extending the Child–Langmuir law (CLL) for SCLCD in vacuum. Since the charge in the diode is independent of the coordinate system (i.e., covariant), we apply bijective point transformations to extend the Mott–Gurney law (MGL) for the SCLCD in a collisional or semiconductor gap to nonplanar 1D geometries. This yields a modified MGL that replaces the Cartesian gap distance with a canonical gap distance that may be written generally in terms of geometric scale factors that are known for multiple geometries. We tabulate results for common geometries. Such an approach may be applied to any current density, including non-space-charge limited gaps and SCLCD that may fall between the CLL and MGL.

Garner, Allen L. [Purdue Univ., West Lafayette, IN↗
DOE OSTI2023

Application of community data to surface complexation modeling framework development: Iron oxide protolysis

This study presents a comprehensive community data-driven surface complexation modeling framework for simulating potentiometric titration of mineral surfaces. Compiled community data for ferrihydrite, goethite, hematite, and magnetite are fit to produce representative protolysis constants that can reproduce potentiometric titration data collected from multiple literature sources. Using this framework, the impact of surface complexation model type and surface site density (SSD) on the fit quality and protolysis constants can be readily evaluated. For example, the non-electrostatic model yielded a poor data fit compared to diffuse double layer model and constant capacitance models due to the absence of known surface charge effects. Regardless of the choice of iron oxide mineral, pK a1 decreased with increasing SSD while the opposite tendency was observed for pK a2 . This newly developed framework demonstrates a method to reconcile community data-wide potentiometric titration data using Findable, Accessible, Interoperable, Reusable data principles to produce mineral protolysis constants that improve robustness of surface complexation models for applications in metal sorption and reactive transport modeling. The framework is readily expandable (as community data increase) and extensible (as the number of minerals increase). The framework provides a path forward for developing self-consistent, comprehensive, and updateable surface complexation databases for surface complexation and reactive transport modeling.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Development of small-scale plutonium electrorefining in molten CaCl 2

Molten salt extraction and electrorefining of plutonium were successfully conducted with only a 200-g initial charge. Due to this small scale, the electrorefining cell components were redesigned relative to conventional, multi-kg standards. The efficiency and yield of this small-scale process are comparable to those of larger-scale exemplars. Chemical analysis of the plutonium product and the anode heel is presented. Here, the product was 99.8% pure. The anode heel was able to be depleted beyond the expected freezing point without significant impurity carryover.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Biased Spin-State Energetics of Fe(II) Molecular Complexes within Density-Functional Theory and the Linear-Response Hubbard U Correction

The spin-state energetics of six Fe(II) molecular complexes are computed using the linear-response Hubbard U approach within DFT. The adiabatic energy differences, ΔE H-L , between the high-spin (S = 2) and the low-spin (S = 0) states are computed and compared with accurate-coupled cluster-corrected CASPT2 results. We show that DFT+U fails in correctly capturing the ground state for strong-field ligands yielding ΔE H-L that are almost constant throughout the molecular series. This bias toward high spin together with the metal/ligand charge transfer upon U correction are here quantified and explained using molecular orbital diagrams involving both σ- and π-bonding interactions. Furthermore, with increasing ligand-field strengths this bias also increases owing to the stronger molecular character of the metal/ligand Kohn–Sham orbitals thus resulting in large deviations from the reference larger than 4 eV. Smaller values of U can be employed to mitigate this effect and recover the right energetics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Acceleration of Oxygen Ions In Dipolarization Events: 2. PSBL Distributions

Abstract This paper represents the second part of an investigation of the acceleration of energetic oxygen ions from encounters with a dipolarization front (DF), based on test particle tracing in the fields of an MHD simulation. In this paper, we focus on distributions in the plasma sheet boundary layer (PSBL). O + beams close to the plasma sheet boundary are found to be less pronounced and/or delayed against the H + beams. The reason is that these particles are accelerated by nonadiabatic motion in the duskward electric field such that O + ions gain the same amount of energy, but only 1/4 of the speed of protons. This causes a delay and larger equatorward displacement by the E × B drift. In contrast, the O + beams somewhat deeper inside the plasma sheet, where previously multiple proton beams were found, are accelerated at an earthward propagating DF just like H + , forming a field‐aligned beam at a similar speed as the lowest‐energy H + beam. We found that the source location depends on the adiabaticity of the orbit. For larger adiabaticity, the beam ions originate initially from the outer plasma sheet, but later from the opposite PSBL or lobe, but for low adiabaticity, sources are well inside the plasma sheet. The energy gained from a single encounter of a DF is comparable to the kinetic energy associated with the front speed. Assuming maximum speeds of 500–1,000 km/s, this yields a mass dependent acceleration of about 1–5 keV for protons and 20–80 keV for oxygen ions, independent of their charge state.

Birn, J.↗
DOE OSTI2022

Light-mediated aerobic oxidation of C(sp 3 )–H bonds by a Ce(iv) hexachloride complex

A photochemical C(sp 3 )–H oxygenation of alkane and arene substrates catalyzed by [NEt 4 ] 2 [Ce IV Cl 6 ] under mild conditions (1 atm, 25 °C) is described. Time-course studies reveal that the hydrocarbons are oxidized in a stepwise fashion to afford alcohols, aldehydes, ketones, and carboxylic acids. The catalyst resting state, [Ce IV Cl 6 ] 2- , is observed by UV-visible spectroscopy. On/off light-switching experiments, quantum yield measurements, and the absence of a kinetic isotope effect on parallel C–H/C–D functionalization suggest that ligand-to-metal charge transfer of [NEt 4 ] 2 [Ce IV Cl 6 ] to generate Cl˙ is the turnover-limiting step. The involvement of a highly reducing excited-state [NEt 4 ] 3 [Ce III Cl 6 ]* species as well as photo-excited aldehyde, under black light irradiation appears to facilitate the conversion of primary alcohols and aldehydes to carboxylic acids. Remarkably, this approach is found to be capable of direct activation of light alkanes, including methane and ethane.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Singlet fission in core-linked terrylenediimide dimers

We have studied two regioisomeric terrylenediimide (TDI) dimers in which the 1-positions of two TDIs are linked via 1,3- or 1,4-phenylene spacers, mTDI 2 and pTDI, respectively. The nature and the dynamics of the multiexciton state are tuned by altering the through-bond electronic couplings in the ground and excited states and by changing the solvent environment. Our results show that controlling the electronic coupling between the two chromophores by an appropriate choice of linker can result in independent triplet state formation, even though the initial correlated triplet pair state is confined to a dimer. Moreover, even in polar solvents, if the electronic coupling is strong, the correlated triplet pair state is observed prior to symmetry-breaking charge separation. These results point out the close relationship between the singlet, correlated triplet pair, and charge transfer states in molecular dimers.

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

S-band acoustoelectric amplifier in an InGaAs-AlScN-SiC architecture

Here, we report on an acoustoelectric slab waveguide heterostructure for phonon amplification using a thin Al 0.58 Sc 0.42 N film grown directly on a 4H-SiC substrate with an ultra-thin In 0.53 Ga 0.47 As epitaxial film heterogeneously integrated onto the surface of the Al 0.58 Sc 0.42 N. The aluminum scandium nitride film grown directly on silicon carbide enables a thin (∼850 nm thick) piezoelectric film to be deposited on a thermally conductive bulk substrate (370 W/m K for 4H-SiC); the high thermal conductivity of the substrate, large mobility of the semiconductor (∼7000 cm 2 /V s), and low carrier concentration (∼5 × 10 15 cm −3 ) yield low self-heating. A Sezawa mode with optimal overlap between the peak of its evanescent electric field and the semiconductor charge carriers is supported. The high velocity of the heterostructure materials allows us to operate the Sezawa mode amplifier at 3.05 GHz, demonstrating a gain of 500 dB/cm (40 dB in 800 μm). Additionally, a terminal end-to-end radio frequency gain of 7.7 dB and a nonreciprocal transmission of 52.6 dB are achieved with a dissipated DC power of 2.3 mW. In conclusion, the power added efficiency and acoustic noise figure are also characterized.

Hackett, L.↗
DOE OSTI2025

Effects of oxidation and impurities in lithium surfaces on the emitting wall plasma sheath

The use of lithium as a surface coating in fusion devices improves the plasma performance, but the change in the wall properties affects the secondary electron emission properties of the material. Lithium oxidizes easily, which drives the emission yield well above unity. We present here simulations demonstrating the change in the sheath structure from monotonic to the nonmonotonic space-charge limited sheath using an energy-dependent data-driven emission model, which self-consistently captures both secondary emission and backscattering populations. Increased secondary electron emission from the material has ramifications for the degradation and erosion of the wall. The results show that the oxidation leads to an increased electron energy flux into the wall and a reduced ion energy flux. The net transfer of energy to the surface is significantly greater for the oxidized case than for the pure lithium case. High backscattering rates of low-energy particles lead to a high re-emission rate at the wall.

Fusion reactors↗
DOE OSTI2024

Search for baryon junctions in e+A collisions at the electron ion collider

Constituent quarks in a nucleon are the essential elements in the standard “quark model” associated with the electric charge, spin, mass, and baryon number of a nucleon. Quantum chromodynamics (QCD) describes nucleon as a composite object containing current quarks (valence quarks and sea (anti-)quarks) and gluons. These subatomic elements and their interactions are known to contribute in complex ways to the overall nucleon spin and mass. In the early development of QCD theory in the 1970s, an alternative hypothesis postulated that the baryon number might manifest itself through a non-perturbative configuration of gluon fields forming a Y-shaped topology known as the gluon junction. In this work, we propose to test such hypothesis by measuring (i) the Regge intercept of the net-baryon distributions for e+(p)Au collisions, (ii) baryon and charge transport in the isobaric ratio between e+Ru and e+Zr collisions, and (iii) target flavor dependence of proton and antiproton yields at large rapidity, transported from the hydrogen and deuterium targets in e+p(d) collisions. Our study indicates that these measurements at the EIC can help determine what carries the baryon number.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Electronic structure of intrinsic defects in c -gallium nitride: Density functional theory study without the jellium approximation

Here, we report the first nonjellium, systematic, density functional theory (DFT) study of intrinsic and extrinsic defects and defect levels in zinc-blende (cubic) gallium nitride. We use the local moment counter charge (LMCC) method, the standard Perdew-Becke-Ernzerhoff (PBE) exchange-correlation potential, and two pseudopotentials, where the Ga 3$\textit{d}$ orbitals are either in the core ($d^0$) or explicitly in the valence set ($d^{10}$). We studied 64, 216, 512, and 1000 atom supercells, and demonstrated convergence to the infinite limit, crucial for delineating deep from shallow states near band edges, and for demonstrating the elimination of finite cell-size errors. Contrary to common claims, we find that exact exchange is not required to obtain defect levels across the experimental band gap. As was true in silicon, silicon carbide, and gallium arsenide, the extremal LMCC defect levels of the aggregate of defects yield an effective LMCC defect band gap that is within 10% of the experimental gap (3.3 eV) for both pseudopotentials. We demonstrate that the gallium vacancy is more complicated than previously reported. There is dramatic metastability–a nearest-neighbor nitrogen atom shifts into the gallium site, forming an antisite, nitrogen vacancy pair, which is more stable than the simple vacancy for positive charge states. Our assessment of the $d^0$ and $d^{10}$ pseudopotentials yields minimal differences in defect structures and defect levels. The better agreement of the $d^0$ lattice constant with experiment suggests that the more computationally economical $d^0$ pseudopotentials are sufficient to achieve the fidelity possible within the physical accuracy of DFT, and thereby enable calculations in larger supercells necessary to demonstrate convergence with respect to finite size supercell errors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Reaction nanoscopy of ion emission from sub-wavelength propanediol droplets

Abstract Droplets provide unique opportunities for the investigation of laser-induced surface chemistry. Chemical reactions on the surface of charged droplets are ubiquitous in nature and can provide critical insight into more efficient processes for industrial chemical production. Here, we demonstrate the application of the reaction nanoscopy technique to strong-field ionized nanodroplets of propanediol (PDO). The technique’s sensitivity to the near-field around the droplet allows for the in-situ characterization of the average droplet size and charge. The use of ultrashort laser pulses enables control of the amount of surface charge by the laser intensity. Moreover, we demonstrate the surface chemical sensitivity of reaction nanoscopy by comparing droplets of the isomers 1,2-PDO and 1,3-PDO in their ion emission and fragmentation channels. Referencing the ion yields to gas-phase data, we find an enhanced production of methyl cations from droplets of the 1,2-PDO isomer. Density functional theory simulations support that this enhancement is due to the alignment of 1,2-PDO molecules on the surface. The results pave the way towards spatio-temporal observations of charge dynamics and surface reactions on droplets.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Molten salt electrochemical upcycling of CO 2 to graphite for high performance battery anodes

The efficient transformation of CO 2 into a value-added material is a potential strategy to help mitigate climate effects caused by CO 2 emissions. One potential CO 2 conversion product is graphite which is an important and versatile material extensively used in many applications including as an anode for lithium-ion batteries (LIBs). Commercial graphite, however, is traditionally synthesized via the energy intensive Acheson process (>3000 °C) and the performance of such graphite can be limited under fast charging conditions which is important for vehicle electrification. We report the electrochemical transformation of CO 2 to highly crystalline nano-graphite with a controlled microstructure in a carbonate molten salt at 780 °C. The use of a nickel foam electrode and controlled electrochemical parameters during the molten salt conversion process yielded pure graphite at a lower temperature compared to the Acheson process. Moreover, when investigated as an anode material for LIBs, the CO 2 -converted graphite exhibited high reversible capacity, long cycle life, and excellent rate capability even under fast charging conditions. This process provides a way to potentially reduce carbon emissions through the utilization of waste CO 2 by converting it into value-added graphite suitable for fast charging, high-energy-density batteries for vehicle electrification.

25 ENERGY STORAGE↗
DOE OSTI2024

Free-Charge Carrier Generation in Homojunction Non-Polymeric Organic Semiconductor Films - The Role of the Optical Frequency Dielectric Constant

Engineering the dielectric constant (..epsilon..) to lower the exciton binding energy of the light-absorbing semiconductor can improve organic photovoltaic (OPV) device performance. Here, a series of materials are reported with 2-(3-oxo-2,3-dihydro-1H-inden-1-ylidene)malononitrile (INCN) acceptor end groups and a central glycolated bis(4H-cyclopenta[2,1-b:3,4-b']dithiophene) unit with large low-frequency (..epsilon..lf = 7.4-7.9 at 0.1-0.2 MHz) and optical-frequency (..epsilon..opt up to 6.6 at 2 x 1014 Hz) dielectric constants. The INCN end groups differed in whether they were protonated, chlorinated, or fluorinated, with the latter having the highest ..epsilon..opt. An ..epsilon..opt of 6.6 is predicted to lead to a low exciton binding energy of ~0.04 eV. Time-resolved microwave conductivity measurements showed a temperature-dependent yield-mobility product, with it increasing linearly from 340 K. The onset temperature was near that required to overcome the calculated exciton binding energy and indicates increased free charge generation in a homojunction film. Room temperature transient absorption spectroscopy revealed that photoexcitation rapidly converted to a lower energy state that was consistent with the formation of polarons or a charge transfer state. This work provides experimental evidence of the importance of ..epsilon..opt for the generation of free charges, and a strategy for development of efficient single chromophore homojunction OPV devices.

charge generation↗
DOE OSTI2024

System-size dependence of the hadronic rescattering effect at energies available at the CERN Large Hadron Collider

The first measurements of K * ( 892 ) 0 resonance production as a function of charged-particle multiplicity in Xe-Xe collisions at s N N = 5.44 TeV and p p collisions at s = 5.02 TeV using the ALICE detector are presented. The resonance is reconstructed at midrapidity ( | y | < 0.5) using the hadronic decay channel K * 0 → K ± π ∓ . Measurements of transverse-momentum integrated yield, mean transverse-momentum, nuclear modification factor of K * 0 , and yield ratios of resonance to stable hadron ( K * 0 / K ) are compared across different collision systems ( p p , p -Pb, Xe-Xe, and Pb-Pb) at similar collision energies to investigate how the production of K * 0 resonances depends on the size of the system formed in these collisions. The hadronic rescattering effect is found to be independent of the size of colliding systems and mainly driven by the produced charged-particle multiplicity, which is a proxy of the volume of produced matter at the chemical freeze-out. In addition, the production yields of K * 0 in Xe-Xe collisions are utilized to constrain the dependence of the kinetic freeze-out temperature on the system size using the hadron resonance gas–partial chemical equilibrium model. ©2024 CERN, for the ALICE Collaboration 2024 CERN

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Hydrogen from low-density polyethylene via nonthermal plasma: Effects of energy density and process parameters

Nonthermal plasma processes are promising for the modular valorization of plastic waste, especially into hydrogen and carbon materials, due to their high intensity, lack of reliance on catalysts or consumables, and suitability to be directly powered by electricity. We investigate the production of hydrogen from low-density polyethylene (LDPE) as a plastic waste model using streamer Dielectric Barrier Discharge (sDBD) plasma in nitrogen at atmospheric pressure. Here, we examine the effects of process energy density (energy input per unit of feedstock mass), feedstock mass, and plasma intensity (electric voltage) on plasma properties, hydrogen yield and energy efficiency via gas chromatography, optical emission spectroscopy, and electrical diagnostics, together with reactor-scale and nonlinear electric circuit modeling. The characteristic temperature of free electrons in the sDBD plasma is approximately 15000 K (1.3 eV), and that of gas species 10 times lower, demonstrating strong thermal non-equilibrium that can lead to molecular bond scission via charged species impact rather than direct heating. Experimental results show that higher energy density leads to greater hydrogen production and diminishing energy efficiency, and that higher plasma intensity and larger feedstock mass lead to greater hydrogen yield due to higher plasma temperatures and enhanced energy fluxes to the feedstock.

08 HYDROGEN↗