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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 OSTI2024

Bottomonium suppression from the three-loop QCD potential

We compute the suppression of bottomonium in the quark-gluon plasma using the three-loop QCD static potential. The potential describes the spin-averaged bottomonium spectrum below threshold with a less than 1% error. Within potential nonrelativistic quantum chromodynamics and an open quantum systems framework, we compute the evolution of the bottomonium density matrix. The values of the quarkonium transport coefficients are obtained from lattice QCD measurements of the bottomonium in-medium width and thermal mass shift; we additionally include for the first time a vacuum contribution to the dispersive coefficient γ . Using the three-loop potential and the values of the heavy quarkonium transport coefficients, we find that the resulting bottomonium nuclear modification factor is consistent with experimental observations, while at the same time reproducing the lattice measurements of the in-medium width. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Solving complex eigenvalue problems on a quantum annealer with applications to quantum scattering resonances

Quantum computing is a new and rapidly evolving paradigm for solving chemistry problems. In previous work, we developed the Quantum Annealer Eigensolver (QAE) and applied it to the calculation of the vibrational spectrum of a molecule on the D-Wave quantum annealer. However, the original QAE methodology was applicable to real symmetric matrices only. For many physics and chemistry problems, the diagonalization of complex matrices is required. For example, the calculation of quantum scattering resonances can be formulated as a complex eigenvalue problem where the real part of the eigenvalue is the resonance energy and the imaginary part is proportional to the resonance width. In the present work, we generalize the QAE to treat complex matrices: first complex Hermitian matrices and then complex symmetric matrices. These generalizations are then used to compute a quantum scattering resonance state in a 1D model potential for O + O collisions. These calculations are performed using both a software (classical) annealer and hardware annealer (the D-Wave 2000Q). The results of the complex QAE are also benchmarked against a standard linear algebra library (LAPACK). Furthermore, this work presents the first numerical solution of a complex eigenvalue problem of any kind on a quantum annealer, and it is the first treatment of a quantum scattering resonance on any quantum device.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Amorphous silicon carbide high contrast gratings as highly efficient spectrally selective visible reflectors

We report spectrally selective visible wavelength reflectors using hydrogenated amorphous silicon carbide (a-SiC:H) as a high index contrast material. Beyond 610nm and through the near infrared spectrum, a-SiC:H exhibits very low loss and exhibits an wavelength averaged index of refraction of n = 3.1. Here we design, fabricate, and characterize such visible reflectors using a hexagonal array of a-SiC:H nanopillars as wavelength-selective mirrors with a stop-band of approximately 40 nm full-width at half maximum. The fabricated high contrast grating exhibits reflectivity R >94% at a resonance wavelength of 642nm with a single layer of a-SiC:H nanopillars. The resonance wavelength is tunable by adjusting the geometrical parameters of the a-SiC:H nanopillar array, and we observe a stop-band spectral center shift from 635 nm up to 642 nm. High contrast gratings formed from a-SiC:H nanopillars are a promising platform for various visible wavelength nanophotonics applications.

Bauser, Haley C.↗
DOE OSTI2023

Observation of New Ω c 0 States Decaying to the Ξ c + K - Final State

Two new excited states, Ω c (3185) 0 and Ω c ⁢(3327) 0 , are observed in the $Ξ^{+}_{c}$K - invariant-mass spectrum using proton-proton collision data collected by the LHCb experiment, corresponding to an integrated luminosity of 9 fb -1 . Five previously observed excited $Ω^{0}_{c}$ states are confirmed, namely Ω c ⁢(3000) 0 , Ω c ⁢(3050) 0 , Ω c⁢ (3065) 0 , Ω c⁢ (3090) 0 , and Ω c⁢ (3119) 0 . The masses and widths of these seven states are measured with the highest precision to date.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Toward Interpreting the IBEX Ribbon with Mirror Diffusion in Interstellar Turbulent Magnetic Fields

We investigate the role of the magnetohydrodynamic (MHD) turbulence measured by Voyager in the very local interstellar medium (VLISM) in modeling the Interstellar Boundary Explorer ribbon. We demonstrate that the mirroring by compressible modes of MHD turbulence dominates over that by the mean magnetic field. Based on the new mirror diffusion mechanism identified by Lazarian & Xu for particles with large pitch angles in MHD turbulence, we find that the mirror diffusion can both confine pickup ions and preserve their initial pitch angles, and thus it accounts for the enhanced intensity of energetic neutral atoms that return to the heliosphere. The ribbon width is determined by both the range of pitch angles for effective turbulent mirroring and the field line wandering induced by Alfvénic modes. It in turn provides a constraint on the amplitude of magnetic fluctuations of fast modes. The field line wandering also affects the coherence of the ribbon structure across the sky. By extrapolating the magnetic energy spectrum measured by Voyager, we find that the injection scale of the turbulence in the VLISM must be less than ~500 au for the ribbon structure to be coherent.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

One Pot Synthesis of Cyan Emitting CdZnSSe Quantum Dots for Human Centric Lighting

A one pot synthesis of blue and green emissive CdZnSSe quantum dots (QDs) from thio- and selenoureas and Cd and Zn carboxylates is optimized using high throughput robotic optimization. A large set of spectral data (N = 192) is used to train machine learning models that accurately predict the photoluminescence emission wavelength (λmax) and full-width half-maximum, and the relative photoluminescence quantum yield (PLQY) from the S:Se and Zn:Cd stoichiometries and reaction time. ZnS shells are deposited on the crude QD heterostructures using 4-tert-butylbenzyl mercaptan, a more reactive source of sulfide that enables shell growth below the temperature where ion diffusion in the QD can broaden its optical spectrum (≤275 °C). These optimized procedures provide gram quantities of blue-green emitting QDs (PLQY = 85–99%) in a single reaction vessel. A solid state lighting device (4260 K) that incorporates cyan emissive QDs achieved a higher luminous efficacy of 179 lm/W and melanopic daylight efficiency ratio (0.71) than existing commercial human centric lighting devices.

Jordan, Abraham J↗
DOE OSTI2021

Local wave-number model for inhomogeneous two-fluid mixing

We analyze the local wave-number (LWN) model, a two-point spectral closure model for turbulence, as applied to the Rayleigh-Taylor (RT) instability, the flow induced by the relaxation of a statically-unstable density stratification. Model outcomes are validated against data from 3D simulations of the RT instability. In the first part of the study we consider the minimal model terms required to capture inhomogeneous mixing and show that this version, with suitable model coefficients, is sufficient to capture the evolution of important mean global quantities including mix-width, turbulent mass flux velocity, and Reynolds stress, if the start time is chosen such that the earliest transitions are avoided. However, this simple model does not permit the expected finite asymptote of the density-specific-volume covariance b. In the second part of the study, we investigate two forms for a source term for the evolution of the spectrum of density-specific-volume covariance for the LWN model. The first includes an empirically motivated calibration of the source to achieve the final asymptotic state of constant b. Here, the second form does not require calibration but, in conjunction with enhanced diffusion and drag captures the full evolution of all the dynamical quantities, namely, the mix-layer growth, turbulent mass-flux velocity, Reynolds stress, as well as the desired behavior of b.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Time-of-flight vs time-of-arrival in neutron spectroscopic measurements for high energy density plasmas

The neutron time-of-flight (nToF) diagnostic technique has a lengthy history in Inertial Confinement Fusion (ICF) and High Energy Density (HED) Science experiments. Its initial utility resulted from the simple relationship between the full width half maximum of the fusion peak signal in a distant detector and the burn averaged conditions of an ideal plasma producing the flux [Lehner and Pohl, Z. Phys. 207, 83–104 (1967)]. More recent precision measurements [Gatu-Johnson et al., Phys. Rev. E 94(8), 021202 (2016)] and theoretical studies [Munro, Nucl. Fusion 56, 035001 (2016)] have shown the spectrum to be more subtle and complicated, driving the desire for an absolute calibration of the spectrum to disambiguate plasma dynamics from the conditions producing thermonuclear reactions. In experiments where the neutron production history is not well measured, but the neutron signal is preceded by a concomitant flux of photons, the spectrum can be in situ calibrated using a set of collinear detectors to obtain a true “time-of-flight” measurement. This article presents the motivation and overview of this technique along with estimates of the experimental precision needed to make useful measurements in existing and future nToF systems such as the pulsed power Z-machine located in Albuquerque, NM, at Sandia National Laboratories.

Fusion experiments↗
DOE OSTI2024

Formation of Mn-rich interfacial phases in Co 2 Fe x Mn 1-x Si thin films

Here, we report the formation of Mn-rich regions at the interface of Co 2 Fe x Mn 1-x Si thin films grown on GaAs substrates by molecular beam epitaxy (MBE). Scanning transmission electron microscopy (STEM) with electron energy loss (EEL) spectrum imaging reveals that each interfacial region: (1) is 1–2 nm wide, (2) occurs irrespective of the Fe/Mn composition ratio and in both Co-rich and Co-poor films, and (3) displaces both Co and Fe indiscriminately. We also observe a Mn-depleted region in each film directly above each Mn-rich interfacial layer, roughly 3 nm in width in the x = 0 and x = 0.3 films, and 1 nm in the x = 0.7 (less Mn) film. We posit that growth energetics favor Mn diffusion to the interface even when there is no significant Ga interdiffusion into the epitaxial film. Element-specific X-ray magnetic circular dichroism (XMCD) measurements show larger Co, Fe, and Mn orbital to spin magnetic moment ratios compared to bulk values across the Co 2 Fe x Mn 1-x Si compositional range. The values lie between reported values for pure bulk and nanostructured Co, Fe, and Mn materials, corroborating the non-uniform, layered nature of the material on the nanoscale. Finally, SQUID magnetometry demonstrates that the films deviate from the Slater-Pauling rule for uniform films of both the expected and the measured composition. The results inform a need for care and increased scrutiny when forming Mn-based magnetic thin films on III-V semiconductors like GaAs, particularly when films are on the order of 5 nm or when interface composition is critical to spin transport or other device applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Invariant Features for Accurate Predictions of Quantum Chemical UV-vis Spectra of Organic Molecules

Including invariance of global properties of a phys-ical system as an intrinsic feature in graph neural networks (GNNs) enhances the model's robustness and generalizability and reduces the amount of training data required to obtain a desired accuracy for predictions of these properties. Existing open source GNN libraries construct invariant features only for specific GNN architectures. This precludes the generalization of invariant features to arbitrary message passing neural network (MPNN) layers which, in turn, precludes the use of these libraries for new, user-specified predictive tasks. To address this limitation, we implement invariant MPNNs into the flexible and scalable HydraGNN architecture. HydraGNN enables a seamless switch between various MPNNs in a unified layer sequence and allows for a fair comparison between the predictive performance of different MPNNs. We trained this enhanced HydraGNN archi-tecture on the ultraviolet-visible (UV-vis) spectrum of GDB-9 molecules, a feature that describes the molecule's electronic exci-tation modes, computed with time-dependent density functional tight binding (TD-DFTB) and available open source through the GDB-9-Ex dataset. We assess the robustness (i.e., accuracy and generalizability) of the predictions obtained using different invariant MPNNs with respect to different values of the full width at half maximum (FWHM) for the Gaussian smearing of the theoretical peaks. Our numerical results show that incorporating invariance in the HydraGNN architecture significantly enhances both accuracy and generalizability in predicting UV-vis spectra of organic molecules.

Baker, Justin↗
DOE OSTI2022

Search for Wγ resonances in proton-proton collisions at √s=13 TeV using hadronic decays of Lorentz-boosted W bosons

A search for W$\gamma$ resonances in the mass range between 0.7 and 6.0 TeV is presented. The W boson is reconstructed via its hadronic decays, with the final-state products forming a single large-radius jet, owing to a high Lorentz boost of the W boson. The search is based on proton-proton collision data at $\sqrt{s} = $ 13 TeV, corresponding to an integrated luminosity of 137 fb$^{-1}$, collected with the CMS detector at the LHC in 2016-2018. The W$\gamma$ mass spectrum is parameterized with a smoothly falling background function and examined for the presence of resonance-like signals. No significant excess above the predicted background is observed. Model-specific upper limits at 95% confidence level on the product of the cross section and branching fraction to the W$\gamma$ channel are set. Limits for narrow resonances and for resonances with an intrinsic width equal to 5% of their mass, for spin-0 and spin-1 hypotheses, range between 0.17 fb at 6.0 TeV and 55 fb at 0.7 TeV. These are the most restrictive limits to date on the existence of such resonances. In specific narrow-resonance benchmark models, heavy scalar (vector) triplet resonances with masses between 0.75 (1.15) and 1.40 (1.36) TeV are excluded for a range of model parameters. Model-independent limits on the product of the cross section, signal acceptance, and branching fraction to the W$\gamma$ channel are set for minimum W$\gamma$ mass thresholds between 1.5 and 8.0 TeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Interplaying mechanisms behind inclusive jet R and extraction of jet energy loss distributions

The observed inclusive jet suppression in heavy-ion collisions at LHC has a very weak p T dependence over a large range of p T =50–1000 GeV and is almost independent of the colliding energy, though the initial energy density of the bulk medium has increased from √s=2.76 to 5.02 TeV by about 20%. This interesting phenomenon is investigated in the linear Boltzmann transport (LBT) model for jet propagation in an event-by-event 3+1D hydro background. We show that the p T dependence of jet R AA is determined by the initial spectrum in p+p collisions and p T dependence of jet energy loss. Furthermore, jet energy loss distributions for inclusive jet and γ-jet at both LHC energies are extracted directly from experimental data through the state-of-art Bayesian analysis. Additionally, the averaged jet energy loss has a weak p T dependence and the scaled jet energy loss distributions have a large width, both of which are consistent with the LBT simulations and indicate that jet quenching is caused by only a few out-of-cone jet medium scatterings.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Advancements of the nSpec system

For this study, a new characterization of the detector response for the EJ301 liquid scintillator based nSpec system has been conducted at the Los Alamos Neutron Science Center. The new characterization was accomplished in two orders of magnitude less time and with better statistics than the previous characterization. The new and old characterization methods were compared by conducting both types of characterization on two detectors (one EJ301 and one EJ301D). The two methods show consistent results and compare well to results previously published in the literature; however, the results from the characterization of the original nSpec detector show discrepancies that have been identified as being caused by oxygen being absorbed into the detector due to a leak. The new characterized detector response shows improved spectrum unfolding performance than the previous characterization. The cross talk of the detector system was also characterized as a function of incident neutron energy and found to have a negligible impact on spectrum unfolding results. Alternative materials (EJ301D and stilbene) were also characterized in a first step towards an upgraded system. The different materials show little difference in unfolding performance, but the comparison is ongoing. A SiPM based stilbene detector was used to evaluate the use of SiPMs in a future system upgrade. The SiPM provides adequate performance, but the custom SiPM readout results in a much longer pulse width than PMT based systems. The measured light output of the SiPM based stilbene compares well with the results in literature. Future work will look at additional materials (deuterated stilbene and organic glass) and optimizing the SiPM readout to decrease the pulse width.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

DESI Mg II Absorbers: Extinction Characteristics and Quasar Redshift Accuracy

In this paper, we study how absorption-line systems affect the spectra and redshifts of quasi-stellar objects (QSOs), using catalogs of Mg II absorbers from the early data release and first data release of the Dark Energy Spectroscopic Instrument. We determine the reddening effect of an absorption system by fitting an unreddened template spectrum to a sample of 50,674 QSO spectra that contain Mg II absorbers. We find that reddening caused by intervening absorbers (v off > 3500 km s −1 ) has an average color excess of $\overline{E(B-V)}$ = 0.04 mag. We find that the E(B − V) tends to be greater for absorbers at low redshifts, or those having Mg II absorption lines with higher equivalent widths, but shows no clear trend with v off for intervening systems. However, the $\overline{E(B-V)}$ of associated absorbers, those at v off < 3500 km s −1 , shows a strong trend with v off , increasing rapidly with decreasing v off and peaking (∼0.15 mag) around v off = 0 km s −1 . We demonstrate that Mg II absorbers impact redshift estimation for QSOs by investigating the distributions of v off for associated absorbers. We find that at z > 1.5, these distributions broaden and bifurcate in a nonphysical manner. In an effort to mitigate this effect, we mask pixels associated with the Mg II absorption lines and recalculate the QSO redshifts. We find that we can recover voff populations in better agreement with those for z < 1.5 absorbers and in doing so typically shift background QSO redshifts by Δz ≈ ± 0.005.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Light and Strange Vector Resonances from Lattice QCD at Physical Quark Masses

We present the first ab initio calculation at physical quark masses of scattering amplitudes describing the lightest pseudoscalar mesons interacting via the strong force in the vector channel. Using lattice quantum chromodynamics, we postdict the defining parameters for two short-lived resonances, the ρ(770) and K*(892) which manifest as complex energy poles in ππ and Kπ scattering amplitudes, respectively. The calculation proceeds by first computing the finite-volume energy spectrum of the two-hadron systems and then determining the amplitudes from the energies using the Lüscher formalism. The error budget includes a data-driven systematic error, obtained by scanning possible fit ranges and fit models to extract the spectrum from Euclidean correlators, as well as the scattering amplitudes from the latter. The final results, obtained by analytically continuing multiple parametrizations into the complex energy plane, are M ρ = 796(5)(50)MeV, Γ ρ = 192(10)(31) MeV, M K* = 893(2)(54) MeV, and Γ K = 51(2)(11) MeV, where the subscript indicates the resonance and M and Γ stand for the mass and width, respectively, and where the first bracket indicates the statistical and the second bracket the systematic uncertainty.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Sub-quarter micrometer periodically poled Al 0.68 Sc 0.32 N for ultra-wideband photonics and acoustic devices

In this study, we demonstrate the ability of polarity inversion of sputtered aluminum scandium nitride thin films through post-fabrication processes with domain widths as small as 220 nm at a periodicity of 440 nm. An approach using photo- and electron-beam lithography to generate sub-quarter micrometer feature size with adjustable duty cycle through a lift-off process is presented. Here, the film with a coercive field $E_c^+$ of 5.35 MV/cm was exercised first with a 1 kHz triangular double bipolar wave and ultimately poled with a 0.5 kHz double monopolar wave using a Radiant Precision Premier II tester. The metal polar (M-polar) and nitrogen polar (N-polar) domains were identified and characterized through potassium hydroxide wet etching as well as piezoresponse force microscopy (PFM). Well-distinguished boundaries between the oppositely polarized domain regions were confirmed through the phase diagram of the PFM results. The relationship between the electrode width, poling voltage, and domain growth was experimentally studied and statistically analyzed, where 7.96 nm/V domain width broadening vs escalating poling voltage was observed. This method produces extremely high domain spatial resolution in III-nitride materials via poling and is transferable to a CMOS-compatible photolithography process. The spatial resolution of the periodically poled Al 0.68 Sc 0.32 N is suitable for second-harmonic generation of deep ultraviolet through quasi-phase-matching and RF MEMS operating in the X-Band spectrum.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Carbon trimer as a 2 eV single-photon emitter candidate in hexagonal boron nitride: A first-principles study

The generation of single-photon emitters in hexagonal boron nitride around 2 eV emission is experimentally well recognized; however, the atomic nature of these emitters is unknown. In this Letter, we use first-principles calculations to demonstrate that carbon trimer substitutional defect (C 2 C N ) is a possible source of 2 eV single-photon emitter in hBN. Here, we showcase the calculations of a complete set of static and dynamical properties related to quantum defects, including exciton-defect couplings and electron-phonon interactions, from both density functional theory and many-body perturbation theory. In particular, we show that it is critical to consider both radiative and nonradiative processes when comparing with experimental lifetime for known 2 eV emitters. We find that C 2 C N has several key physical properties matching the ones of experimentally observed single-photon emitters. These include the zero-phonon line (2.13 eV), Huang-Rhys factor (1.35), photoluminescence lifetime (2.19 ns), phonon-sideband energy (180 meV), and photoluminescence spectrum. The identification of defect candidates for 2 eV emission paves the way for controllable single-photon emission generation.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Noise suppression for MHD characterization with electron cyclotron emission imaging 1D technique

Significant noise suppression for magnetohydrodynamics (MHD) mode characterization in the spatial and spectral domain is achieved by processing two-dimensional (2D) electron cyclotron emission imaging (ECEI) data with a one-dimensional (1D) ECEI technique using a short time window ($1\;{\text{ms}}$). The technique is applied to detect toroidal Alfven eigenmodes (TAEs) in the temporal spectrum and fit their radial envelope using the data from the DIII-D tokamak W-band 2D ECEI system. Using the data length (time window) of only 1 ${\text{ms}}$, the 1D ECEI can clearly detect the TAEs (~100 ${\text{kHz}}$) on the spectrum, while similar spectrum quality requires ~10 ${\text{ms}}$ data length with the cross power spectrum between two midplane ECEI channels. The 1D ECEI technique also effectively avoids biased fitting when resolving the fine structure of the TAE's radial envelope. The radially spatial resolution of 1D ECEI is constrained by the finite ECE radiation volume of the ECEI receiver. Here, with forward radiation modeling, we find the DIII-D ECEI system can sensitively measure the even parity MHD activities, for which the mode width is >15 mm, and tearing modes (odd parity MHD activities), for which the island full width is >30 mm.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗