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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Exchange controlled triplet fusion in metal–organic frameworks

Abstract Triplet-fusion-based photon upconversion holds promise for a wide range of applications, from photovoltaics to bioimaging. The efficiency of triplet fusion, however, is fundamentally limited in conventional molecular and polymeric systems by its spin dependence. Here, we show that the inherent tailorability of metal–organic frameworks (MOFs), combined with their highly porous but ordered structure, minimizes intertriplet exchange coupling and engineers effective spin mixing between singlet and quintet triplet–triplet pair states. We demonstrate singlet–quintet coupling in a pyrene-based MOF, NU-1000. An anomalous magnetic field effect is observed from NU-1000 corresponding to an induced resonance between singlet and quintet states that yields an increased fusion rate at room temperature under a relatively low applied magnetic field of 0.14 T. Our results suggest that MOFs offer particular promise for engineering the spin dynamics of multiexcitonic processes and improving their upconversion performance.

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

Three-State Majority-vote Model on Scale-Free Networks and the Unitary Relation for Critical Exponents

Abstract We investigate the three-state majority-vote model for opinion dynamics on scale-free and regular networks. In this model, an individual selects an opinion equal to the opinion of the majority of its neighbors with probability 1 − q , and different to it with probability q . The parameter q is called the noise parameter of the model. We build a network of interactions where z neighbors are selected by each added site in the system, a preferential attachment network with degree distribution k − λ , where λ = 3 for a large number of nodes N . In this work, z is called the growth parameter. Using finite-size scaling analysis, we obtain that the critical exponents $$\beta /\bar{\nu }$$ β / ν ¯ and $$\gamma /\bar{\nu }$$ γ / ν ¯ associated with the magnetization and the susceptibility, respectively. Using Monte Carlo simulations, we calculate the critical noise parameter q c as a function of z for the scale-free networks and obtain the phase diagram of the model. We find that the critical exponents add up to unity when using a special volumetric scaling, regardless of the dimension of the network of interactions. We verify this result by obtaining the critical noise and the critical exponents for the two and three-state majority-vote model on cubic lattice networks.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Correlative chemical and elemental nano-imaging of morphology and disorder at the nacre-prismatic region interface in Pinctada margaritifera

Abstract Understanding biomineralization relies on imaging chemically heterogeneous organic–inorganic interfaces across a hierarchy of spatial scales. Further, organic minority phases are often responsible for emergent inorganic structures from the atomic arrangement of different polymorphs, to nano- and micrometer crystal dimensions, up to meter size mollusk shells. The desired simultaneous chemical and elemental imaging to identify sparse organic moieties across a large field-of-view with nanometer spatial resolution has not yet been achieved. Here, we combine nanoscale secondary ion mass spectroscopy (NanoSIMS) with spectroscopic IR s -SNOM imaging for simultaneous chemical, molecular, and elemental nanoimaging. At the example of Pinctada margaritifera mollusk shells we identify and resolve ~ 50 nm interlamellar protein sheets periodically arranged in regular ~ 600 nm intervals. The striations typically appear ~ 15 µm from the nacre-prism boundary at the interface between disordered neonacre to mature nacre. Using the polymorph distinctive IR-vibrational carbonate resonance, the nacre and prismatic regions are consistently identified as aragonite ( $${\overline{\nu }}_{a}=860$$ ν ¯ a = 860 cm −1 ) and calcite ( $${\overline{\nu }}_{c}=880$$ ν ¯ c = 880 cm −1 ), respectively. We observe previously unreported morphological features including aragonite subdomains encapsulated in extensions of the prism-covering organic membrane and regions of irregular nacre tablet formation coincident with dispersed organics. We also identify a ~ 200 nm region in the incipient nacre region with less well-defined crystal structure and integrated organics. These results show with the identification of the interlamellar protein layer how correlative nano-IR chemical and NanoSIMS elemental imaging can help distinguish different models proposed for shell growth in particular, and how organic function may relate to inorganic structure in other biomineralized systems in general.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Investigating the mechanical stability of flexible metal–organic frameworks

As we continue to develop metal–organic frameworks (MOFs) for potential industrial applications, it becomes increasingly imperative to understand their mechanical stability. Notably, amongst flexible MOFs, structure-property relationships regarding their compressibility under pressure remain unclear. In this work, we conducted in situ variable pressure powder X-ray diffraction (PXRD) measurements up to moderate pressures (<1 GPa) using a synchrotron source on two families of flexible MOFs: (i) NU-1400 and NU-1401, and (ii) MIL-88B, MIL-88B-(CH 3 ) 2 , and MIL-88B-(CH 3 ) 4 . In this project scope, we found a positive correlation between bulk moduli and degree of flexibility, where increased rigidity (e.g., smaller swelling or breathing amplitude) arising from steric hindrance was deleterious, and observed reversibility in the unit cell compression of these MOFs. This study serves as a primer for the community to begin to untangle the factors that engender flexible frameworks with mechanical resilience.

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

Squeezing the box: isoreticular contraction of pyrene-based linker in a Zr-based metal–organic framework for Xe/Kr separation

Isoreticular synthesis is a powerful tool to enhance specific attributes of a metal–organic framework (MOF). While the isoreticular expansion of MOF structure are prevalent in the literature, the compression of a topology holds great promise for separations due to the contracted pore apertures and/or cavities. Herein, we report the synthesis, characterization and Xe/Kr separation capability of a new Zr-based MOF, NU-1106, connected by the tetratopic linker 1,3,6,8-pyrene tetracarboxylate, which exhibits a compressed ftw topology compared to the extended ones reported previously. NU-1106 showed selective uptake of Xenon over Krypton, providing the potential for use for separations.

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

Electron transitions in a Ce(iii)-catecholate metal–organic framework

A rare three-dimensional catecholate-based Ce(III) metal–organic framework (MOF), denoted as NU-1701, has been synthesized and crystallographically characterized. Density functional theory calculations highlight various possible electronic transitions that may present in NU-1701. These transitions are competitive and indicate increased lanthanide character of Ce(III).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

A kinetic line-driven radiation operator and its application to Gyrokinetics

A velocity dependent, kinetic model for line radiation is developed for continuum kinetic codes. It has been implemented in the full-f gyrokinetic code Gkeyll. The total radiation for a charge state is modeled as an advection in velocity space with a form of $\nabla_v \cdot(v\nu(v)f(v))$, guaranteeing particle conservation. The velocity dependence (in the form of an effective frequency $\nu(v)$) is found through fitting the energy loss of the operator, i.e. the second velocity moment, to the radiation data in the OpenADAS database. Therefore, each individual transition does not need to be evaluated every time step, significantly reducing the computational cost of including line radiation in a kinetic model. The dependence on velocity instead of the usual, temperature, allows the radiation to be computed from non-Maxwellian electron distribution functions: We benchmark the model against a collisional radiative model using isotropic non-Maxwellian distribution functions. A velocity dependent model of radiation can more accurately describe the radiation in the more kinetic regimes expected in reactor-scale devices. The velocity dependence qualitatively captures the quantum mechanical need for a minimum velocity before any radiation occurs.

kinetic↗
DOE OSTI2021

Pulse shape discrimination in CUPID-Mo using principal component analysis

CUPID-Mo is a cryogenic detector array designed to search for neutrinoless double-beta decay ($0\nu\beta\beta$) of $^{100}$Mo. It uses 20 scintillating $^{100}$Mo-enriched Li$_2$MoO$_4$ bolometers instrumented with Ge light detectors to perform active suppression of $\alpha$ backgrounds, drastically reducing the expected background in the $0\nu\beta\beta$ signal region. As a result, pileup events and small detector instabilities that mimic normal signals become non-negligible potential backgrounds. These types of events can in principle be eliminated based on their signal shapes, which are different from those of regular bolometric pulses. We show that a purely data-driven principal component analysis based approach is able to filter out these anomalous events, without the aid of detector response simulations.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Machine learning-powered data cleaning for LEGEND: a semi-supervised approach using affinity propagation and support vector machines

Neutrinoless double-beta decay ($0\nu\beta\beta$) is a rare nuclear process that, if observed, will provide insight into the nature of neutrinos and help explain the matter-antimatter asymmetry in the Universe. The large enriched germanium experiment for neutrinoless double-beta decay (LEGEND) will operate in two phases to search for $0\nu\beta\beta$. The first (second) stage will employ 200 (1000) kg of High-Purity Germanium (HPGe) enriched in 76 Ge to achieve a half-life sensitivity of 10 27 (10 28 ) years. In this study, we present a semi-supervised data-driven approach to remove non-physical events captured by HPGe detectors powered by a novel artificial intelligence model. We utilize affinity propagation to cluster waveform signals based on their shape and a support vector machine to classify them into different categories. We train, optimize, and test our model on data taken from a natural abundance HPGe detector installed in the Full Chain Test experimental stand at the University of North Carolina at Chapel Hill. We demonstrate that our model yields a maximum sacrifice of physics events of $0.024 ^{+0.004}_{-0.003} \%$ after data cleaning. Our model is being used to accelerate data cleaning development for LEGEND-200 and will serve to improve data cleaning procedures for LEGEND-1000.

artificial intelligence↗
DOE OSTI2020

From the inner to outer Milky Way: a photometric sample of 2.6 million red clump stars

ABSTRACT Large pristine samples of red clump stars are highly sought after given that they are standard candles and give precise distances even at large distances. However, it is difficult to cleanly select red clumps stars because they can have the same Teff and log g as red giant branch stars. Recently, it was shown that the asteroseismic parameters, $\rm {\Delta }$P and $\rm {\Delta \nu }$, which are used to accurately select red clump stars, can be derived from spectra using the change in the surface carbon to nitrogen ratio ([C/N]) caused by mixing during the red giant branch. This change in [C/N] can also impact the spectral energy distribution. In this study, we predict the $\rm {\Delta }$P, $\rm {\Delta \nu }$, Teff, and log g using 2MASS, AllWISE, Gaia, and Pan-STARRS data in order to select a clean sample of red clump stars. We achieve a contamination rate of ∼20 per cent, equivalent to what is achieved when selecting from Teff and log g derived from low-resolution spectra. Finally, we present two red clump samples. One sample has a contamination rate of ∼20 per cent and ∼405 000 red clump stars. The other has a contamination of ∼33 per cent and ∼2.6 million red clump stars that includes ∼75 000 stars at distances >10 kpc. For |b| > 30 deg, we find ∼15 000 stars with contamination rate of ∼9 per cent. The scientific potential of this catalogue for studying the structure and formation history of the Galaxy is vast, given that it includes millions of precise distances to stars in the inner bulge and distant halo where astrometric distances are imprecise.

Lucey, Madeline↗
DOE OSTI2020

A systematic study of proto-neutron star convection in three-dimensional core-collapse supernova simulations

ABSTRACT This paper presents the first systematic study of proto-neutron star (PNS) convection in three dimensions (3D) based on our latest numerical fornax models of core-collapse supernova (CCSN). We confirm that PNS convection commonly occurs, and then quantify the basic physical characteristics of the convection. By virtue of the large number of long-term models, the diversity of PNS convective behaviour emerges. We find that the vigour of PNS convection is not correlated with CCSN dynamics at large radii, but rather with the mass of PNS − heavier masses are associated with stronger PNS convection. We find that PNS convection boosts the luminosities of νμ, ντ, $\bar{\nu }_{\mu }$, and $\bar{\nu }_{\tau }$ neutrinos, while the impact on other species is complex due to a competition of factors. Finally, we assess the consequent impact on CCSN dynamics and the potential for PNS convection to generate pulsar magnetic fields.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Standard versus non-standard CP phases in neutrino oscillation in matter with non-unitarity

We formulate a perturbative framework for the flavor transformation of the standard active three neutrinos but with a non-unitary flavor mixing matrix, a system which may be relevant for the leptonic unitarity test. We use the $\alpha$ parametrization of the non-unitary matrix and take its elements $\alpha_{\beta \gamma}$ ($\beta,\gamma = e,\mu,\tau$) and the ratio $\epsilon \simeq \Delta m^2_{21} / \Delta m^2_{31}$ as the small expansion parameters. Two qualitatively new features that hold in all the oscillation channels are uncovered in the probability formula obtained to first order in the expansion: (1) The phases of the complex $\alpha$ elements always come into the observable in the particular combination with the $\nu$SM CP phase $\delta$ in the form $[e^{- i \delta } \bar{\alpha}_{\mu e}, ~e^{ - i \delta} \bar{\alpha}_{\tau e}, ~\bar{\alpha}_{\tau \mu}]$ under the Particle Data Group convention of a unitary $\nu$SM mixing matrix. (2) The diagonal $\alpha$ parameters appear in particular combinations $\left( a/b - 1 \right) \alpha_{ee} + \alpha_{\mu \mu}$ and $\alpha_{\mu \mu} - \alpha_{\tau \tau}$, where $a$ and $b$ denote, respectively, the matter potential due to charged current and neutral current reactions. This property holds only in the unitary evolution part of the probability, and there is no such feature in the genuine non-unitary part, while the $\delta$–$\alpha$ parameter phase correlation exists for both. The reason for such remarkable stability of the phase correlation is discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Systematic study of projection biases in weak lensing analysis

We present a systematic study of projection biases in the weak lensing analysis of the first year of data from the Dark Energy Survey (DES) experiment. In the analysis we used a $\Lambda$CDM model and three two-point correlation functions. We show that these biases are a consequence of projecting, or marginalizing, over parameters like $h$, $\Omega_b$, $n_s$ and $\Omega_\nu h^2$ that are both poorly constrained and correlated with the parameters of interest like $\Omega_m$, $\sigma_8$ and $S_8$. Covering the relevant parameter space we show that the projection biases are a function of where the true values of the poorly constrained parameters lie with respect to the parameter priors. For example, biases in the position of the posteriors can exceed the 1.5$\sigma$ level if the true values of $h$ and $n_s$ are close to the top of the prior's range and the true values of $\Omega_b$ and $\Omega_\nu h^2$ are close to the bottom of the range of their priors. We also show that in some cases the 1D credible intervals can be over-specified by as much as 30% and coverage can be as low as 27%. Finally we estimate these projection biases for the analysis of three and six years worth of DES data.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Wall modes and the transition to bulk convection in rotating Rayleigh-Bénard convection

We investigate states of rapidly rotating Rayleigh-Bénard convection in a cylindrical cell over a range of Rayleigh numbers 3 × 10 5 ≤ Ra ≤ 5 × 10 9 and Ekman numbers 10 − 6 ≤ Ek ≤ 10 − 4 for Prandtl number Pr = 0.8 and aspect ratios 1 / 5 ≤ Γ ≤ 5 using direct numerical simulations. We characterize, for perfectly insulating sidewall boundary conditions, the first transition to convection via wall mode instability and the nonlinear growth and instability of the resulting wall mode states, including a secondary transition to time dependence. We show how the radial structure of the vertical velocity u z and the temperature T is captured well by the linear eigenfunctions of the wall mode instability where the radial width of u z is δ u z ∼ Ek 1 / 3 r / H whereas δ T ∼ e − k r ( k is the wave number of a laterally infinite wall mode state). The disparity in spatial scales for Ek = 10 − 6 means that the heat transport is dominated by the radial structure of u z since T varies slowly over the radial scale δ u z . We further describe how the transition to a state of bulk convection is influenced by the presence of the wall mode states. We use temporal and spatial scales as measures of the local state of convection and the Nusselt number Nu as representative of global transport. Our results elucidate the evolution of the wall state of rotating convection and confirm that wall modes are strongly linked with the boundary zonal flow being the robust remnant of nonlinear wall mode states. We also show how the heat transport ( Nu ) contributions of wall modes and bulk modes are related and discuss approaches to disentangling their relative contributions. Published by the American Physical Society 2024

58 GEOSCIENCES↗
DOE OSTI2020

Measurement of Convective Heat Transfer Coefficients With Supercritical CO 2 Using the Wilson-Plot Technique

This paper describes the measurement of convective heat transfer coefficients and friction factors for sCO 2 flowing in a smooth tube and compares the results with published correlations for validation. The paper also describes the Heat Exchange and Experimental Testing (HEET) rig recently designed and built at the U.S. Department of Energy’s (DoE’s) National Energy Technology Laboratory (NETL) in Morgantown, WV. Here, the Wilson-plot technique used for measuring the heat transfer coefficients is described along with the data reduction process. The Wilson-plot technique was chosen as the basis for the design of NETL’s HEET rig. Advantages of the Wilson-plot technique include the (1) ability to measure high convective heat transfer coefficients accurately, (2) ability to measure average heat transfer coefficient for complicated heat exchange geometries like those produced using additive manufacturing, (3) ability to measure heat transfer coefficients on both sides of a heat exchanger independently, and (4) simplicity of experimental setup. Capabilities of the HEET rig include pressure to 24 MPa (3500 psig), temperature to 538 °C (1000 °F), mass flow rate to 1.5 kg/s (3 lb/s), and Re to 500,000. The rig is designed to operate with pure CO 2 or a mixture of CO 2 and up to 10% N2 by volume to study the impact of gas mixtures typical of direct-fired sCO 2 power cycles on the convective heat transfer and pressure drop. Preliminary tests in the HEET rig were performed with smooth stainless-steel tube and pure CO 2 , and the results were compared with published correlations for Nusselt number (Nu) and friction factor. Over a Reynolds number (Re) range from 58,000 to 228,000, measured Nu was compared to predictions using the Dittus and Boelter equation (Kreith and Bohn, 1993, “Principles of Heat Transfer, West Publishing Company”) within 5% and measured friction factors were compared to predictions using the McAdams correlation (“McAdams, 1954, “Heat Transmission,” 3rd ed., McGraw Hill, New York)” for smooth tube to be within 5%.

42 ENGINEERING↗
DOE OSTI2021

Precision measurement of the electron energy-loss function in tritium and deuterium gas for the KATRIN experiment

Abstract The KATRIN experiment is designed for a direct and model-independent determination of the effective electron anti-neutrino mass via a high-precision measurement of the tritium $$\upbeta $$ β -decay endpoint region with a sensitivity on $$m_\nu $$ m ν of 0.2 $$\hbox {eV}/\hbox {c}^2$$ eV / c 2 (90% CL). For this purpose, the $$\upbeta $$ β -electrons from a high-luminosity windowless gaseous tritium source traversing an electrostatic retarding spectrometer are counted to obtain an integral spectrum around the endpoint energy of 18.6 keV. A dominant systematic effect of the response of the experimental setup is the energy loss of $$\upbeta $$ β -electrons from elastic and inelastic scattering off tritium molecules within the source. We determined the energy-loss function in-situ with a pulsed angular-selective and monoenergetic photoelectron source at various tritium-source densities. The data was recorded in integral and differential modes; the latter was achieved by using a novel time-of-flight technique. We developed a semi-empirical parametrization for the energy-loss function for the scattering of 18.6-keV electrons from hydrogen isotopologs. This model was fit to measurement data with a 95% $$\hbox {T}_2$$ T 2 gas mixture at 30 K, as used in the first KATRIN neutrino-mass analyses, as well as a $$\hbox {D}_2$$ D 2 gas mixture of 96% purity used in KATRIN commissioning runs. The achieved precision on the energy-loss function has abated the corresponding uncertainty of $$\sigma (m_\nu ^2)< {{10}^{-2}}{\hbox {eV}^{2}}$$ σ ( m ν 2 ) < 10 - 2 eV 2 [1] in the KATRIN neutrino-mass measurement to a subdominant level.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

$$\alpha $$-event characterization and rejection in point-contact HPGe detectors

Abstract P-type point contact (PPC) HPGe detectors are a leading technology for rare event searches due to their excellent energy resolution, low thresholds, and multi-site event rejection capabilities. We have characterized a PPC detector’s response to $$\alpha $$ α particles incident on the sensitive passivated and p $$^+$$ + surfaces, a previously poorly-understood source of background. The detector studied is identical to those in the Majorana Demonstrator experiment, a search for neutrinoless double-beta decay ( $$0\nu \beta \beta $$ 0 ν β β ) in $$^{76}$$ 76 Ge. $$\alpha $$ α decays on most of the passivated surface exhibit significant energy loss due to charge trapping, with waveforms exhibiting a delayed charge recovery (DCR) signature caused by the slow collection of a fraction of the trapped charge. The DCR is found to be complementary to existing methods of $$\alpha $$ α identification, reliably identifying $$\alpha $$ α background events on the passivated surface of the detector. We demonstrate effective rejection of all surface $$\alpha $$ α events (to within statistical uncertainty) with a loss of only 0.2% of bulk events by combining the DCR discriminator with previously-used methods. The DCR discriminator has been used to reduce the background rate in the $$0\nu \beta \beta $$ 0 ν β β region of interest window by an order of magnitude in the Majorana Demonstrator and will be used in the upcoming LEGEND-200 experiment.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Generative models for simulation of KamLAND-Zen

Abstract The next generation of searches for neutrinoless double beta decay ($$0 \nu \beta \beta $$ 0 ν β β ) are poised to answer deep questions on the nature of neutrinos and the source of the Universe’s matter–antimatter asymmetry. They will be looking for event rates of less than one event per ton of instrumented isotope per year. To claim discovery, accurate and efficient simulations of detector events that mimic$$0 \nu \beta \beta $$ 0 ν β β is critical. Traditional Monte Carlo (MC) simulations can be supplemented by machine-learning-based generative models. This work describes the performance of generative models that we designed for monolithic liquid scintillator detectors like KamLAND to produce accurate simulation data without a predefined physics model. We present their current ability to recover low-level features and perform interpolation. In the future, the results of these generative models can be used to improve event classification and background rejection by providing high-quality abundant generated data.

Physics↗