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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Hydrothermal solubility of Dy hydroxide as a function of pH and stability of Dy hydroxyl aqueous complexes from 25 to 250 °C

The rare earth elements (REE) have important applications in green energy technologies. The formation of mineral deposits in geologic systems commonly involves hydrothermal fluids which can mobilize the REE. However, the REE speciation is not well known as a function of pH. The thermodynamic properties of REE hydroxyl complexes used in geochemical models are based on the Helgeson-Kirkham-Flowers (HKF) equation of state parameters which were derived by extrapolation of low temperature experimental and estimated data. In this study, Dy hydroxide solubility experiments are combined with available literature data to improve these models from 25 to 250 °C and optimize the thermodynamic properties of Dy 3+ and Dy hydroxyl complexes using GEMSFITS. Batch-type solubility experiments were conducted from 150 to 250 °C and at saturated water vapor pressure in perchloric acid solutions with initial pH values of 2 to 5 in 0.5 pH unit increments. The measured solubility of Dy hydroxide is retrograde with temperature and decreases with pH. The logarithm of total dissolved Dy molality ranges from –2.3 to –5.3 at 150 °C (pH 4.7–5.5), from –2.4 to –5.6 at 200 °C (pH 3.9–5.1), and from –3.7 to –6.9 at 250 °C (pH of 3.4 and 5.0). The optimized standard partial molal Gibbs energies of formation (Δ f G° T ) derived for Dy 3+ and DyOH 2+ display a close to linear relationship with temperature, fitting with previous optimizations based on DyPO 4 solubility data in the literature. A comparison of the optimized ΔfG°T values for aqueous Dy species with predictions from available HKF parameters indicates significant differences ranging from +11 to –26 kJ/mol between 25 and 250 °C. The experimental fits are used to derive the Dy hydroxide solubility products (K s0 ) and formation constants for the hydrolysis of Dy (β n with n = 1 to 3; Dy 3+ + nOH – = DyOH n 3-n ) as a function of temperature. The optimization method presented yields accurate thermodynamic properties for the Dy 3+ aqua ions and the DyOH 2+ species at the acidic to mildly acidic pH studied whereas more experimental work is needed at near-neutral and alkaline conditions to better constrain the other hydroxyl complexes. Furthermore, the optimized thermodynamic data have a significant impact on geochemical modeling of the mobility and solubility of REE minerals in acidic hydrothermal fluids.

58 GEOSCIENCES↗
DOE OSTI2022

Crystallization-induced emission enhancement of alkyl chain-dependent pyrene-based luminogens: Visual detection of nitro-explosives

In view of the widespread applications and urgent need for efficient blue emitting materials, the synthesis of such materials has seen renewed interest. In the present work, three alkyl chain-dependent blue emitting pyrene-based luminogens were synthesized and characterized. Here, the experimental results show that these luminogens exhibited high photoluminescence efficiency both in solution (>86%) and in the solid state (>35%). Interestingly, 1,3,6,8-tetrakis (pentylphenyl)pyrene (TPPy), as a photoelectric functional material, was endowed with higher quantum yield (72%) and competitiveness due to a remarkable crystallization-induced emission enhancement (CIEE) property. More importantly, TPPy exhibits high sensitivity and selectivity for ortho-nitroaniline (o-NA) with low limit of detection (9.99 × 10 -8 M), which is mainly due to the distinctive odd-even effects of the terminal alkyl chain. The results demonstrate that this type of luminogen can potentially be utilized for practical applications in the field of contaminant or explosive detection as a sensitive and portable fluorimeter.

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

Probing atomic-scale symmetry breaking by rotationally invariant machine learning of multidimensional electron scattering

Abstract The 4D scanning transmission electron microscopy (STEM) method maps the structure and functionality of solids on the atomic scale, yielding information-rich data sets describing the interatomic electric and magnetic fields, structural and electronic order parameters, and other symmetry breaking distortions. A critical bottleneck is the dearth of analytical tools that can reduce complex 4D-STEM data to physically relevant descriptors. We propose an approach for the systematic exploration of 4D-STEM data using rotationally invariant variational autoencoders (rrVAE), which disentangle the general rotation of the object from other latent representations. The implementation of purely rotational rrVAE is discussed as are applications to simulated data for graphene and zincblende structures. The rrVAE analysis of experimental 4D-STEM data of defects in graphene is illustrated and compared to the classical center-of-mass analysis. This approach is universal for probing symmetry-breaking phenomena in complex systems and can be implemented for a broad range of diffraction methods.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Three-dimensional piezoelectric polymer microsystems for vibrational energy harvesting, robotic interfaces and biomedical implants

Piezoelectric microsystems are of use in areas such as mechanical sensing, energy conversion and robotics. The systems typically have a planar structure, but transforming them into complex three-dimensional (3D) frameworks could enhance and extend their various modes of operation. Here, we report a controlled, nonlinear buckling process to convert lithographically defined two-dimensional patterns of electrodes and thin films of piezoelectric polymers into sophisticated 3D piezoelectric microsystems. To illustrate the engineering versatility of the approach, we create more than twenty different 3D geometries. With these structures, we then demonstrate applications in energy harvesting with tailored mechanical properties and root-mean-square voltages ranging from 2 mV to 790 mV, in multifunctional sensors for robotic prosthetic interfaces with improved responsivity (for example, anisotropic responses and sensitivity of 60 mV N -1 for normal force), and in bio-integrated devices with in vivo operational capabilities. We note the 3D geometries, especially those with ultralow stiffnesses or asymmetric layouts, yield unique mechanical attributes and levels of functionality that would be difficult or impossible to achieve with conventional two-dimensional designs.

42 ENGINEERING↗
DOE OSTI2020

Accelerating the convergence of auxiliary-field quantum Monte Carlo in solids with optimized Gaussian basis sets

We investigate the use of optimized correlation-consistent Gaussian basis sets for the study of insulating solids with auxiliary-field quantum Monte Carlo (AFQMC). The exponents of the basis set are optimized through the minimization of the second-order Møller–Plesset perturbation theory (MP2) energy in a small unit cell of the solid. We compare against other alternative basis sets proposed in the literature, namely, calculations in the Kohn–Sham basis and in the natural orbitals of an MP2 calculation. We find that our optimized basis sets accelerate the convergence of the AFQMC correlation energy compared to a Kohn–Sham basis and offer similar convergence to MP2 natural orbitals at a fraction of the cost needed to generate them. We also suggest the use of an improved, method independent, MP2-based basis set correction that significantly reduces the required basis set sizes needed to converge the correlation energy. With these developments, we study the relative performance of these basis sets in LiH, Si, and MgO and determine that our optimized basis sets yield the most consistent results as a function of volume. Using these optimized basis sets, we systematically converge the AFQMC calculations to the complete basis set and thermodynamic limit and find excellent agreement with experiment for the systems studied. Although we focus on AFQMC, our basis set generation procedure is independent of the subsequent correlated wavefunction method used.

Morales, Miguel A. (ORCID:0000000263893067)↗
DOE OSTI2023

A fully coupled thermal–microstructural–mechanical finite element process model for directed energy deposition additive manufacturing of Ti–6Al–4V

A fully coupled thermal–microstructural–mechanical finite element modelling framework is developed to investigate the distortion and residual stresses during directed energy deposition (DED) of multi-phase Ti–6Al–4V alloy. The Johnson–Cook constitutive model is used to predict the yield strength of each phase as a function of strain, strain rate and temperature where the flow stress is calculated by a linear mixing rule based on the volumetric phase fractions. A thin-walled rectangular sample is chosen as the reference geometry and the results are compared with experimentally measured in situ thermal history and distortion data, where a reasonable agreement is achieved. The proposed modelling framework with physics-based material constitutive model provides useful information for a better understanding of process–microstructure–property relations in additive manufacturing by DED.

Tunay, Merve↗
DOE OSTI2019

Exchange-correlation contributions to thermodynamic properties of the homogeneous electron gas from a cumulant Green's function approach

Thermodynamic properties of the interacting homogeneous electron gas are calculated using a finite-temperature cumulant Green's function approach over a broad range of densities and temperatures up to the warm dense matter regime $T ~ T_F$, where $T_F$ is the Fermi degeneracy temperature. These properties can be separated into independent particle and exchange-correlation contributions, and our focus here is on the latter. In this work our approach is based on the Galitskii-Migdal-Koltun and electron number sum rules from the finite temperature many-body Green's function formalism, together with an extension of the cumulant Green's function to finite temperature. Previously this approach yielded exchange-correlation energies and potentials in good agreement with quantum Monte-Carlo calculations. Here the method is extended for various thermodynamic quantities including the chemical potential, total energy, Helmholtz free-energy, electronic equation of state, specific heat, and isothermal compressibility, which optionally include spin dependence. We find that the exchange-correlation contributions are weakly varying at low temperature but exhibit significant temperature dependence in the WDM regime, as well as a crossover from exchange- to correlation-dominated behavior. In contrast to the $T = 0^+$ limit, we also find that renormalization effects are largely but not completely suppressed at finite temperature. Comparisons with other approaches at various levels of approximation are also discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Charmed hadron production in an improved quark coalescence model

Here, we study the production of charmed hadrons $D^0$ and $Λ^+_c$ in relativistic heavy ion collisions using the charm quark coalescence. Besides taking into consideration changing hadron sizes in a hot dense medium, which results in an enhanced coalescence probability for charm quarks of very low transverse momenta, we also include the collective flow effect on heavier resonances, which leads to a shift of massive charmed resonances to larger transverse momenta. Including the conversion of charm quarks not undergoing coalescence to hadrons by independent fragmentation, we obtain a good description of the measured yield ratio $Λ^+_c/D^0$ as a function of transverse momentum in Au + Au collisions at $\sqrt{s_{\mathrm{NN}}}$ = 200 GeV by the STAR Collaboration at the Relativistic Heavy Ion Collider.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Coherent J / ψ photoproduction in hadronic heavy-ion collisions

Significant excesses of J/ yield at very low transverse momentum (p T < 0:3 GeV/c) were observed by the ALICE and STAR collaborations in peripheral hadronic A+A collisions. This is a Sign of coherent photoproduction of J/ψ in violent hadronic interactions. Theoretically, the photoproduction of J= in hadronic collisions raises questions about how spectator and non-spectator nucleons participate in the coherent reaction. We argue that the strong interactions in the overlapping region of incoming nuclei may disturb the coherent production, leaving room for different coupling assumptions. The destructive interference between photoproduction on ions moving in opposite directions also needs to be included. This letter presents calculations of J/ψ production from coherent photon-nucleus (γ+A → J/ψ +A) interactions in hadronic A+A collisions at RHIC and LHC energies with both nucleus and spectator coupling hypotheses. The integrated yield of coherent J/ψ as a function of centrality is found to be significantly different, especially towards central collisions, for different coupling scenarios. Differential distributions as a function of transverse momentum, azimuthal angle and rapidity in different centrality bins are also shown, and found to be more sensitive to the Pomeron coupling than to the photon coupling. Lastly, these predictions call for future experimental measurements to help better understand the coherent interaction in hadronic heavy-ion collisions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Measurement of e + e - Momentum and Angular Distributions from Linearly Polarized Photon Collisions

The Breit-Wheeler process which produces matter and antimatter from photon collisions is experimentally investigated through the observation of 6085 exclusive electron-positron pairs in ultraperipheral Au + Au collisions at $\sqrt{s_{NN}}$ = 200 GeV. The measurements reveal a large fourth-order angular modulation of cos 4Δ$\phi$ = (16.8 ± 2.5)% and smooth invariant mass distribution absent of vector mesons ($\phi$, ω, and ρ) at the experimental limit of ≤ 0.2% of the observed yields. The differential cross section as a function of e + e - pair transverse momentum P ⟂ peaks at low value with $\sqrt\langle$$P2\atop{⟂}$$\rangle$ = 38.1 ± 0.9 MeV and displays a significant centrality dependence. These features are consistent with QED calculations for the collision of linearly polarized photons quantized from the extremely strong electromagnetic fields generated by the highly charged Au nuclei at ultrarelativistic speed. The experimental results have implications for vacuum birefringence and for mapping the magnetic field which is important for emergent QCD phenomena.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Efficient data extraction from neutron time-of-flight spin-echo raw data

Neutron spin-echo spectrometers with a position-sensitive detector and operating with extended time-of-flight-tagged wavelength frames are able to collect a comprehensive set of data covering a large range of wavevector and Fourier time space with only a few instrumental settings in a quasi-continuous way. Extracting all the information contained in the raw data and mapping them to a suitable physical space in the most efficient way is a challenge. This article reports algorithms employed in dedicated software, DrSpine (data reduction for spin echo), that achieves this goal and yields reliable representations of the intermediate scattering function S(Q, t) independent of the selected `binning'.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Neutron Imaging With Li-Glass Based Multicore SCIntillating FIber (SCIFI)

The improvement of neutron imaging towards and beyond the microscale is a well-documented need for the iterative characterization and modeling of numerous microstructured X-ray opaque materials. This work presents the recent progress in evaluating a SCIntillating FIber (SCIFI) proof-of-concept towards micron-level thermal neutron radiography. These SCIFIs are composed of 6 Li-enriched silicate glass cores doped with a Ce activator. The cores possess ~8.5 μm diameters and ~10 μm pitch following fiber drawing with a cladding glass into an all-solid multicore fiber. A polished 5 mm × 5 mm array of 100 microstructured multicore SCIFI pixels was fabricated into a 1 mm thick faceplate. The neutron efficiency and light yield of the faceplate are characterized as functions of the 7.38 weight percent of Li 2 O, thickness, and the 70% active volume. It was determined that approximately 39% of a thermal neutron (2 Å) beam can be absorbed by the faceplate. The 6 L i ( n , &#x03B1;<!-- α --> ) t reaction is estimated to produce 7,700 ± 1,000 scintillation photons per event, referencing light collection from 241 Am irradiation of the faceplate. Simulations suggest that on average 17.5 ± 1.4% of these photons will be transported to an end of the fiber array for a thermal beam, with at least 7.2% of that total scintillation light being confined into the fiber cores in which it originated. The SCIFI faceplate was integrated into the Neutron Microscope (NM) at the Pulse OverLap DIffractometer (POLDI) beamline located at the Paul Scherrer Institut to image a Siemens star test object. Processed neutron radiographs acquired with the proof-of-concept faceplate resolved features at a state-of-the-art resolution of 16.1 ± 0.5 μm. The potential for even high resolution designs having smaller pitch or different cladding material is discussed.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Constraining the $\overline{K}$N coupled channel dynamics using femtoscopic correlations at the LHC

The interaction of K – with protons is characterised by the presence of several coupled channels, systems like $\overline{K}$ 0 n and πΣ with a similar mass and the same quantum numbers as the K – p state. The strengths of these couplings to the K – p system are of crucial importance for the understanding of the nature of the Λ(1405) resonance and of the attractive K – p strong interaction. In this article, we present measurements of the K – p correlation functions in relative momentum space obtained in pp collisions at $\sqrt{s}$=13 Te, in p–Pb collisions at $\sqrt{s_{NN}}$= 5.02 Te, and (semi)peripheral Pb–Pb collisions at $\sqrt{s_{NN}}$= 5.02 Te. The emitting source size, composed of a core radius anchored to the K + p correlation and of a resonance halo specific to each particle pair, varies between 1 and 2 fm in these collision systems. The strength and the effects of the $\overline{K}$ 0 n and πΣ inelastic channels on the measured K – p correlation function are investigated in the different colliding systems by comparing the data with state-of-the-art models of chiral potentials. A novel approach to determine the conversion weights ω, necessary to quantify the amount of produced inelastic channels in the correlation function, is presented. In this method, particle yields are estimated from thermal model predictions, and their kinematic distribution from blast-wave fits to measured data. The comparison of chiral potentials to the measured K – p interaction indicates that, while the πΣ –K – p dynamics is well reproduced by the model, the coupling to the $\overline{K}$ 0 n channel in the model is currently underestimated.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Photosynthesis in aging perennial and leaf nitrogen

Perennial energy grasses are a fundamental component of the emerging bioeconomy. While their yield dynamics and environmental services are being widely studied, little attention has been given to how the physiological changes associated with perenniality (e.g., nutrient cycling) that underpin yield and environmental services, change as a function of age. Across species, perennial grasses show a photosynthetic decline as a function of stand age, however, the physiological drivers of this age-related decline are poorly understood. In this manuscript we ask: by how much does nitrogen dilution in larger older plants contribute to this photosynthetic decline? Our results support the hypothesis that nitrogen dilution did not limit photosynthesis in mature stands. Compared per unit of area-based leaf nitrogen, photosynthesis of fertilized mature stands was still 26% lower than unfertilized juvenile stands. We hypothesize that the lack of late-season carbohydrate sinks may instead drive the age-related decline in photosynthesis.

Tejera, Mauricio↗
DOE OSTI2024

Electron Cloud Simulations in the Fermilab Booster

As part of Fermilab's Proton Improvement Plan-II (PIP-II), the Fermilab Booster synchrotron will operate at a higher intensity, increasing from 4.5×1012 to 6.7×1012 protons per pulse [ppp]. A potential challenge for achieving high-intensity performance arises from rapid transverse instabilities induced by electron cloud (EC). This research presents EC simulations using PyECLOUD, which is an advanced computational tool that incorporates measurements of the secondary electron yield (SEY) from the Booster's combined function magnet material. By systematically varying beam parameters in PyECLOUD, such as bunch structure, bunch length, and intensity, the EC effects on beam stability and overall performance of Booster can be predicted.

43 PARTICLE ACCELERATORS↗
DOE OSTI2018

ANNIE Phase II Reconstruction Techniques

The Accelerator Neutrino Neutron Interaction Experiment (ANNIE) is a 26-ton Gd-doped water Cherenkov detector installed in the Booster Neutrino Beam at Fermilab. The experiment has two complementary goals: (1) perform the first measurement of the neutron yield from $\nu_{\mu}$ interactions as a function of Q$^2$ in order to constrain neutrino-nucleus interaction theoretical models, and (2) demonstrate the power of new fast-timing, position-sensitive detectors by making the first deployment of Large Area Picosecond PhotoDetectors (LAPPDs) in a physics experiment. In Phase I, ANNIE successfully performed neutron background measurements. To realise the Phase II measurements the ANNIE collaboration has developed several reconstruction techniques using the arrival time and position of the Cherenkov photons in the detector photomultipliers (PMTs) and LAPPDs. A maximum-likelihood fit is used to reconstruct the neutrino interaction vertex and direction. Machine and Deep Learning techniques are used for the muon and neutrino energy reconstruction. We present the results of ANNIE reconstruction techniques and the improvement we can get in resolution with the use of LAPPDs.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2019

Lanthanum Bromide Detector System for Mu2e Stopping Target Monitor

The stopping target monitor (STM) in the Mu2e experiment is used to normalize the muon decay branching ratio in the Mu2e experiment, by estimating the number of muons that have been captured on the Mu2e nuclear target. The STM measures the distinctive muonic atomic transition lines and muonic nuclear excitations produced in the Aluminum Stopping Target of Mu2e. These signals must be disentangled in the presence of high rate Bremsstrahlung and other backgrounds produced in the target. An HPGe detector with fine energy resolution, ~0.1% will be employed but has limited count rate capability, ~20kcps. Time-to-Decision, that is the time to make an estimate of the experiments observed luminosity, is inversely proportional to the signal rate squared. For this reason the STM will also use a Lanthanum Bromide(LaBr3) detector, having ~2% energy resolution but capable of ~1 Mcps counting rate. This higher rate will allow not only an orthogonal verification of the HPGe luminosity measurements, but will also yield much finer luminosity measurements as a function of time because of its significantly higher counting rate capabilities. Geant4 simulations are presented comparing the performance of different sized, LaBr3 crystals. The results highly favor the use of the commercially available right circular cylindrical, 3x3-in. detector. Modifications to the STM design are discussed in order to take full advantage of the LaBr3 high rate and fast decision making capabilities. A preliminary design will be presented for a custom read-out system needed to fulfill these requirements.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

The DESI DR1 Peculiar Velocity Survey: Growth Rate Measurements from the Galaxy Power Spectrum

The large-scale structure of the Universe and its evolution encapsulate a wealth of cosmological information. A powerful means of unlocking this knowledge lies in measuring the auto-power spectrum and/or the cross-power spectrum of the galaxy density and momentum fields, followed by the estimation of cosmological parameters based on these spectrum measurements. In this study, we generalize the cross-power spectrum model to accommodate scenarios where the density and momentum fields are derived from distinct galaxy surveys. The growth rate of the large-scale structures of the Universe, commonly represented as $fσ_8$, is extracted by jointly fitting the monopole and quadrupole moments of the auto-density power spectrum, the monopole of the auto-momentum power spectrum, and the dipole of the cross-power spectrum. Our estimators, theoretical models and parameter-fitting framework have been tested using mocks, confirming their robustness and accuracy in retrieving the fiducial growth rate from simulation. These techniques are then applied to analyze the power spectrum of the DESI Bright Galaxy Survey and Peculiar Velocity Survey, and the fit result of the growth rate is $fσ_8=0.440^{+0.080}_{-0.096}$ at effective redshift $z_{\rm eff}=0.07$. By synthesizing the fitting outcomes from correlation functions, maximum likelihood estimation and power spectrum, yields a consensus value of $fσ_8(z_{\rm eff}=0.07) = 0.450 ^{+0.055}_{-0.055}$, and correspondingly we obtain $γ=0.580^{+0.110}_{-0.110}$, $Ω_\mathrm{m}=0.301^{+0.011}_{-0.011}$ and $σ_8=0.834^{+0.032}_{-0.032}$. The measured $fσ_8$ and $γ$ are consistent with the prediction of the $Λ$ Cold Dark Matter Model and General Relativity.

Qin, F. [Marseille, CPPM] (ORCID:0000000179507864)↗