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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Probing lepton flavor violation at Circular Electron-Positron Colliders

Lepton flavor violation is one of the cleanest probes of physics beyond the standard model. In this work, we explore the sensitivity of the process e + e – → τμ to new physics above the TeV scale at the proposed circular electron-positron colliders FCC-ee and CEPC. We compute the e + e – → τμ cross-section in the Standard Model Effective Field Theory and assess the relevant backgrounds. We compare our sensitivity projections to existing and expected constraints from tau decays and Z decays and find that the future electron-positron colliders provide competitive probes of new physics. We highlight the complementarity of searches for resonant e + e – → Z → τμ production on the Z pole and searches for non-resonant e + e – → τμ at higher center-of-mass energies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Single and dual metal atom catalysts for enhanced singlet oxygen generation and oxygen reduction reaction

We demonstrate rational design of graphene-supported single and dual metal atom catalysts (SACs and DACs) for photocatalytic applications, such as singlet oxygen ( 1 O 2 ) sensitization and H 2 O 2 production. Here we combine density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations with experimental verifications. We found a synergistic effect between triplet sensitization and triplet–triplet (Dexter) energy transfer; both play a role in the photocatalytic activity through the volcano plot of 3d transition metal SACs. More specifically, FeN 4 -SAC exhibits a low ISC energy gap (ΔE ISC ) of 0.039 eV, compared with 0.108 eV for FeNiN8-DACs, both possessing a high Bader charge transfer of 0.366 e- and 0.405 e-, respectively. Guided by these computational results, we synthesized a series of SACs and a DAC and confirmed their structures with scanning transmission electron microscopy (STEM) along with the X-ray absorption near-edge structure (XANES) and extended X-ray absorption fine structure (EXAFS). We then confirm their band structures with low-energy inverse photoemission spectroscopy (LEIPS) and UV-vis-NIR. Subsequently, we synthesized the catalysts for the photooxygenation of anthracene and two-electron oxygen reduction reaction (ORR) to measure their photocatalytic activity. We found that H 2 O 2 production through the two-electron ORR competes with the 1 O 2 generation through Dexter energy transfer. FeN 4 -SAC demonstrates a high photooxygenation conversion of 86% and a high 1 O 2 quantum yield of 1.04, obtained from electron spin resonance (ESR) spectroscopy, with low H 2 O 2 production. In contrast, NiN 4 -SAC exhibits a low 1 O 2 generation and a high H 2 O 2 production mainly because of the high Gibbs free energy of the OOH* intermediate. In conclusion, this work proposes an effective DFT-guided strategy for designing SACs and DACs for various photocatalytic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Origin of core-to-core x-ray emission spectroscopy sensitivity to structural dynamics

Recently, coherent structural dynamics in the excited state of an iron photosensitizer was observed through oscillations in the intensity of Kα x-ray emission spectroscopy (XES). Understanding the origin of the unexpected sensitivity of core-to-core transitions to structural dynamics is important for further development of femtosecond time-resolved XES methods and, we believe, generally necessary for interpretation of XES signals from highly non-equilibrium structures that are ubiquitous in photophysics and photochemistry. Here, we use multiconfigurational wavefunction calculations combined with atomic theory to analyze the emission process in detail. The sensitivity of core-to-core transitions to structural dynamics is due to a shift of the minimum energy metal–ligand bond distance between 1s and 2p core-hole states. A key effect is the additional contraction of the non-bonding 3s and 3p orbitals in 1s core-hole states, which decreases electron– electron repulsion and increases overlap in the metal–ligand bonds. The effect is believed to be general and especially pronounced for systems with strong bonds. The important role of 3s and 3p orbitals is consistent with the analysis of radial charge and spin densities and can be connected to the negative chemical shift observed for many transition metal complexes. The XES sensitivity to structural dynamics can be optimized by tuning the emission energy spectrometer, with oscillations up to ±4% of the maximum intensity for the current system. The theoretical predictions can be used to design experiments that separate electronic and nuclear degrees of freedom in ultrafast excited state dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1991

Backscattering by nonspherical particles - A review of methods and suggested new approaches

Scattering of electromagnetic radiation near the backward direction is more sensitive to particle shape than scattering near the forward direction. Mie theory is therefore of dubious applicability to predicting backscattering by atmospheric particles known to be irregular or to inverting measurements on such particles. An irregular particle is one with an uncertain shape. In the face of uncertainty one must adopt a statistical approach in which scattering properties of ensembles are determined. To obtain ensemble averages, a basis is needed for averaging over a set of electromagnetic microstates. Ensemble averages based on the Rayleigh theory for small ellipsoids and on the T matrix method for spheroids agree better with measurements than Mie theory does. The coupled-dipole method also provides a basis for ensemble averaging. This method also leads to a simple physical interpretation of why backscattering is so sensitive to particle shape and can be used to calculate scattering by one- and two-dimensional analogs to three-dimensional irregular particles.

Bohren, Craig F.↗
DOE OSTI2022

Approximating the linear response of physical chaos

Abstract Parametric derivatives of statistics are highly desired quantities in prediction, design optimization and uncertainty quantification. In the presence of chaos, the rigorous computation of these quantities is certainly possible, but mathematically complicated and computationally expensive. Based on Ruelle’s formalism, this paper shows that the sophisticated linear response algorithm can be dramatically simplified in higher-dimensional systems featuring statistical homogeneity in the physical space. We argue that the contribution of the SRB (Sinai–Ruelle–Bowen) measure gradient, which is an integral yet the most cumbersome part of the full algorithm, is negligible if the objective function is appropriately aligned with unstable manifolds. This abstract condition could potentially be satisfied by a vast family of real-world chaotic systems, regardless of the physical meaning and mathematical form of the objective function and perturbed parameter. We demonstrate several numerical examples that support these conclusions and that present the use and performance of a simplified linear response algorithm. In the numerical experiments, we consider physical models described by differential equations, including Lorenz 96 and Kuramoto–Sivashinsky.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Improving Rare-Earth Mineral Separation with Insights from Molecular Recognition: Functionalized Hydroxamic Acid Adsorption onto Bastnäsite and Calcite

Enhancing the separation of rare-earth elements (REEs) from gangue materials in mined ores requires an understanding of the fundamental interactions driving the adsorption of collector ligands onto mineral interfaces. In this work, we examine five functionalized hydroxamic acid ligands as potential collectors for the REE-containing bastnäsite mineral in froth flotation using density functional theory calculations and a suite of surface-sensitive analytical spectroscopies. These include vibrational sum frequency generation, attenuated total reflectance Fourier transform infrared, Raman, and X-ray photoelectron spectroscopies. Differences in the chemical makeup of these ligands on well-defined bastnäsite and calcite surfaces allow for a systematic relationship connecting the structure to adsorption activity to be framed in the context of interfacial molecular recognition. Here we show how the intramolecular hydrogen bonding of adsorbed ligands requires the inclusion of explicit water solvent molecules to correctly map energetic and structural trends measured by experiments. We anticipate that the results and insights from this work will motivate and inform the design of improved flotation collectors for REE ores.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Frequentist cosmological constraints from full-shape clustering measurements in DESI DR1

We present a frequentist analysis of clustering measurements from Data Release 1 of the Dark Energy Spectroscopic Instrument (DESI) using the standard profile likelihood method. While Bayesian inferences for effective field theory models of galaxy clustering can be highly sensitive to prior choices for extended cosmological models, frequentist inferences are not susceptible to such effects. We compare frequentist and Bayesian constraints for the parameter set {σ 8 , H 0 , Ω m , w 0 , w a } using the full-shape power spectrum multipoles, post-reconstruction baryon acoustic oscillation (BAO) measurements, and external datasets from the CMB and type Ia supernovae measurements. The frequentist confidence intervals are significantly shifted relative to the Bayesian credible intervals for the w 0 w a CDM model, unless supernovae data are included. When DESI full-shape and BAO data are fit jointly, we obtain the following 1σ frequentist confidence intervals for ΛCDM (w 0 w a CDM): σ 8 = 0.863 +0.048 -0.040 , H 0 = 68.96 +0.81 -0.80 km s -1 Mpc -1 , Ω m = 0.3034 ± 0.0110 (σ 8 = 0.782 +0.060 -0.036 , H 0 = 63.7 +4.2 -2.0 km s -1 Mpc -1 , Ω m = 0.378 +0.024 -0.047 , w 0 = -0.16 +0.10 -0.50 , w a = -3.0 +1.7 ), corresponding to 0.8σ, 0.3σ, 0.7σ (2.1σ, 4.1σ, 6.5σ, 6.3σ, 6.6σ) shifts between the maximum likelihood estimate and the Bayesian posterior mean for ΛCDM (w 0 w a CDM) respectively.

Bayesian reasoning↗
NASA NTRS1992

Validation of three-dimensional incompressible spatial direct numerical simulation code: A comparison with linear stability and parabolic stability equation theories for boundary-layer transition on a flat plate

Spatially evolving instabilities in a boundary layer on a flat plate are computed by direct numerical simulation (DNS) of the incompressible Navier-Stokes equations. In a truncated physical domain, a nonstaggered mesh is used for the grid. A Chebyshev-collocation method is used normal to the wall; finite difference and compact difference methods are used in the streamwise direction; and a Fourier series is used in the spanwise direction. For time stepping, implicit Crank-Nicolson and explicit Runge-Kutta schemes are used to the time-splitting method. The influence-matrix technique is used to solve the pressure equation. At the outflow boundary, the buffer-domain technique is used to prevent convective wave reflection or upstream propagation of information from the boundary. Results of the DNS are compared with those from both linear stability theory (LST) and parabolized stability equation (PSE) theory. Computed disturbance amplitudes and phases are in very good agreement with those of LST (for small inflow disturbance amplitudes). A measure of the sensitivity of the inflow condition is demonstrated with both LST and PSE theory used to approximate inflows. Although the DNS numerics are very different than those of PSE theory, the results are in good agreement. A small discrepancy in the results that does occur is likely a result of the variation in PSE boundary condition treatment in the far field. Finally, a small-amplitude wave triad is forced at the inflow, and simulation results are compared with those of LST. Again, very good agreement is found between DNS and LST results for the 3-D simulations, the implication being that the disturbance amplitudes are sufficiently small that nonlinear interactions are negligible.

Joslin, Ronald D.↗
NASA NTRS1996

Testing of 100 mK bolometers for space applications

Electrical and optical performance data are presented for a prototype 100 mK spider-web bolometer operating under very low photon backgrounds. These data are compared with the bolometer theory and are used to estimate the expected sensitivity of such a detector used for low background space astronomy. The results demonstrate that the sensitivity and speed of response requirements of the bolometer instruments proposed for these missions can be met by 100 mK spider-web bolometers using neutron transmutation doped germanium as the temperature sensitive element.

Murray, A. G.↗
NASA NTRS2023

Polarization Calibration Using Solar Radiation Background Signal Scattered from Dense Cirrus Clouds in the Visible and Ultraviolet Wavelength Regimes

In this presentation we describe the application of a previously developed technique that is now being used to correct the daytime polarization calibration of the CALIPSO lidar. The technique leverages the fact that the solar radiation background signals from dense cirrus clouds are largely unpolarized due to the internal multiple reflections within the non-spherical ice particles and the multiple scattering that occurs among these particles. Therefore, the ratio of polarization components of the cirrus background signals provides a good estimate for the polarization gain ratio (PGR) of the lidar. Using airborne backscatter lidar measurements, this technique was demonstrated to work well in the infrared regime. However, in the visible and ultraviolet regime, the molecular contribution is too large to be ignored, and thus corrections must be applied to account for the highly polarizing characteristics of the molecular scattering. Ignoring molecular scattering contributions can cause PGR errors of 2-3% at 532 nm, where the CALIPSO lidar makes its depolarization measurement. Because of the wavelength dependence of -4 of the molecular scattering, the PGR error can be even larger at the 355 nm wavelength that will be used by ESA’s EarthCARE lidar. To correct the molecular scattering contributions to the lidar received solar background signal, a look-up table has been created using a polarization-sensitive radiative transfer model. This presentation describes the theory and implementation of the molecular scattering correction.

Zhaoyan Liu↗
DOE OSTI2022

DarkNews: a Python-based event generator for heavy neutral lepton production in neutrino-nucleus scattering

We introduce DarkNews, a lightweight Python-based Monte-Carlo generator for beyond-the-Standard-Model neutrino-nucleus scattering. The generator handles the production and decay of heavy neutral leptons via additional vector or scalar mediators, as well as through transition magnetic moments. DarkNews samples pre-computed neutrino-nucleus upscattering cross sections and heavy neutrino decay rates to produce dilepton and single-photon events in accelerator neutrino experiments. We present two case studies with differential distributions for models that can explain the MiniBooNE excess. The aim of this code is to aid the neutrino theory and experimental communities in performing searches and sensitivity studies for new particles produced in neutrino upscattering.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Probabilistic Groundwater Modeling of the RDX Plume at Los Alamos National Laboratory to Support Risk Assessment - 20359

A plume of the contaminant hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) with concentrations greater than the New Mexico tap water drinking standard (9.66 ppb) is present in the regional aquifer near the southwestern boundary of Los Alamos National Laboratory (LANL). A risk assessment is performed for exposure to regional aquifer groundwater, with long-term predictions of RDX concentrations provided by a calibrated, probabilistic, numerical fate and transport model. The structure of the model is hierarchical, with the RDX Regional Aquifer (RA) groundwater model acting as the primary tool for analysis of downgradient RDX concentrations. The RA model is deeply informed by the conceptual site model (CSM) and is calibrated using site RDX concentration data and hydraulic head measurements, along with other analyses. The model is calibrated using data through December 2019. Where data are scarce other lines of evidence are used to inform inputs, including the multiphase RDX Vadose Zone (VZ) model and Pipe and Disk analytical screening tool. Model inputs are described with informative prior distributions using a robust approach to development that incorporates all available lines of evidence for every parameter used as an input to the RA model. Calibration is performed using a classical nonlinear optimization routine, which is then used to initialize a Bayesian calibration. The Bayesian calibration constrains the uncertainty in the classical calibration, ultimately providing posterior distributions for all model parameters. The challenges of the calibration include high-dimensional parameter space, including spatially heterogeneous hydraulic conductivities, comparatively sparse data, and low RDX concentrations. Posterior parameter distributions developed in the calibration process are then used for stochastic predictive model runs into the future. The result of the forward runs is spatially and temporally explicit estimates of head and concentration with uncertainty at all points in space and time. The probabilistic modeling approach presented here includes innovative computational and statistical methods that leverage high-performance computing (HPC) resources. It makes use of prior modeling work performed at the chromium plume site in the central LANL area, with extensive updates. The risk assessment will ultimately be used to support decision-making at the site, using multiple appropriately weighted sources of information, as well as uncertainty, sensitivity, and value-of-information analyses. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS1983

Simple energy balance model resolving the seasons and the continents - Application to the astronomical theory of the ice ages

An analysis is undertaken of the properties of a one-level seasonal energy balance climate model having explicit, two-dimensional land-sea geography, where land and sea surfaces are strictly distinguished by the local thermal inertia employed and transport is governed by a smooth, latitude-dependent diffusion mechanism. Solutions of the seasonal cycle for the cases of both ice feedback exclusion and inclusion yield good agreements with real data, using minimal turning of the adjustable parameters. Discontinuous icecap growth is noted for both a solar constant that is lower by a few percent and a change of orbital elements to favor cool Northern Hemisphere summers. This discontinuous sensitivity is discussed in the context of the Milankovitch theory of the ice ages, and the associated branch structure is shown to be analogous to the 'small ice cap' instability of simpler models.

North, G. R.↗
NASA NTRS1960

Distribution of Time-Averaged Pressure Fluctuations Along the Boundary of a Round Subsonic Jet

A semiempirical analysis of the equation for incompressible fluctuations in a turbulent fluid, using similarity relations for round subsonic jets with uniform exit velocity, is used to predict the shape of the time-averaged fluctuation-pressure distribution along the mean-velocity boundary of jets. The predicted distribution is independent of distance downstream of the nozzle exit along the mixing region, inversely proportional to the distance downstream along the region of mean-velocity self-preservation, and proportional to the inverse square of the distance downstream along the fully developed region. Experimental results were in fair agreement with the theory. However, the measured fluctuation-pressure distributions were found to be very sensitive to changes in jet temperature and jet-nozzle profile, especially near the nozzle. These factors are not included in the theory. Increased jet temperatures produce increased pressure fluctuations and violation of similarity conditions. Nozzle-profile modifications may lead to violation of the uniform-exit-velocity requirement imposed in the theory.

Howes, Walton L.↗
DOE OSTI2022

Actinide opacities for modelling the spectra and light curves of kilonovae

ABSTRACT We extend previous ab initio calculations of lanthanide opacities to include a complete set of actinide opacities for use in the modelling of kilonova (KN) light curves and spectra. Detailed, fine-structure line features are generated using the configuration-interaction approach. These actinide opacities display similar trends to those observed for lanthanide opacities, such as the lighter actinides producing higher opacity than the heavier ones for relevant conditions in the dynamical ejecta. A line-binned treatment is employed to pre-compute opacity tables for 14 actinide elements (89 ≤ Z ≤ 102) over a grid of relevant temperatures and densities. These tabular opacities will be made publicly available for general usage in KN modelling. We demonstrate the usefulness of these opacities in KN simulations by exploring the sensitivity of light curves and spectra to different actinide abundance distributions that are predicted by different nuclear theories, as well as to different choices of ejecta mass and velocity. We find very little sensitivity to the two considered distributions, indicating that opacities for actinides with Z ≥ 99 do not contribute strongly. On the other hand, a single actinide element, protactinium, is found to produce faint spectral features in the far-infrared at late times (5–7 d post merger). More generally, we find that the choice of ejecta mass and velocity have the most significant effect on KN emission for this study.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Tunable magnetic order in low-symmetry SeO 3 ligand linked TM 3 (SeO 3 ) 3 H 2 O ( TM =Mn , Co, and Ni) compounds

The ability to design crystal lattices with specific sublattice geometries has long been sought after especially in the context of harnessing magnetic frustration to elicit emergent physics. One approach which has seen some success recently is to design magnetic sublattices chemically through the use of nonmagnetic linker ligands as scaffolding for the magnetic ions. In this work we report the magnetic properties of one such family of materials, the transition metal (TM) selenite hydrates with chemical formula TM 3 (SeO 3 ) 3 H 2 O. These materials link highly distorted TMO 6 octahedra via nonmagnetic [SeO 3 ] 2+ linkers. Studying members with TM = Mn, Co, and Ni we use magnetic susceptibility and neutron powder diffraction to identify antiferromagnetic order in all three compounds with moderate frustration indexes. A comparison of the magnetic structures suggests that while the overall structure of the SeO 3 scaffolding remains unchanged the TM effects changes in the magnetic properties through tuning the internal bonding parameters and the single-ion physics. Changing from Mn to Co is found to be particularly consequential manifesting changes in both the ordered-moment direction and in the direction of the ordering vector. Field-dependent measurements of the susceptibility and heat capacity reveal metamagnetic transitions in both Mn 3 (SeO 3 ) 3 H 2 O and Co 3 (SeO 3 ) 3 H 2 O indicating nearby magnetic ground states accessible under relatively small applied fields. Density functional theory calculations broadly confirm these results, showing both a sensitivity of the magnetic structure to the TM and its local environment. Although no spin liquid behavior is achieved, these results suggest the fruitfulness of such synthesis philosophies and encourage future work to engender higher frustration in these materials via doping, field, pressure, or larger linker ligands.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Mu2e Experiment

The goal of the Mu2e experiment is right in the name. Mu2e (pronounced “mew-to-ee”) is shorthand for “muon to electron.” Scientists are looking for the one-to-one conversion of a particle called the muon into its more familiar relative, the electron. New theories predict this never observed transformation, and Mu2e will be 10,000 times more sensitive than previous attempts to discover it. A successful sighting could hint at undiscovered particles and potentially illuminate a grand unification theory of nature’s four forces. The experiment complements research at the Large Hadron Collider in Europe, potentially clarifying the origins of new particles.

Fermilab, Fermilab↗