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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 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Quantitative analysis of time-resolved microwave conductivity data

Flash-photolysis time-resolved microwave conductivity (fp-TRMC) is a versatile, highly sensitive technique for studying the complex photoconductivity of solution, solid, and gas-phase samples. The purpose of this paper is to provide a standard reference work for experimentalists interested in using microwave conductivity methods to study functional electronic materials, describing how to conduct and calibrate these experiments in order to obtain quantitative results. The main focus of the paper is on calculating the calibration factor, K, which is used to connect the measured change in microwave power absorption to the conductance of the sample. We describe the standard analytical formulae that have been used in the past, and compare them to numerical simulations. This comparison shows that the most widely used analytical analysis of fp-TRMC data systematically under-estimates the transient conductivity by ~60%. We suggest a more accurate semi-empirical way of calibrating these experiments. However, we emphasize that the full numerical calculation is necessary to quantify both transient and steady-state conductance for arbitrary sample properties and geometry.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

A new method to calculate unsteady particle kinematics and drag coefficient in a subsonic post-shock flow

In this paper, we introduce a new method (piecewise integrated dynamics equation fit, PIDEF) that uses the particle dynamics equation to determine unsteady kinematics and drag coefficient (C D ) for a particle in subsonic post-shock flow. The uncertainty of this method is assessed based on simulated trajectories for both quasi-steady and unsteady flow conditions. Traditional piecewise polynomial fitting (PPF) shows high sensitivity to measurement error and the function used to describe C D , creating high levels of relative error (>>1) when applied to unsteady shock-accelerated flows. The PIDEF method provides reduced uncertainty in calculations of unsteady acceleration and drag coefficient for both quasi-steady and unsteady flows. This makes PIDEF a preferable method over PPF for complex flows where the temporal response of C D is unknown. Finally, we apply PIDEF to experimental measurements of particle trajectories from 8-pulse particle tracking and determine the effect of incident Mach number on relaxation kinematics and drag coefficient of micron-sized particles.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Resolution of the ATLAS muon spectrometer monitored drift tubes in LHC Run 2

The momentum measurement capability of the ATLAS muon spectrometer relies fundamentally on the intrinsic single-hit spatial resolution of the monitored drift tube precision tracking chambers. Optimal resolution is achieved with a dedicated calibration program that addresses the specific operating conditions of the 354 000 high-pressure drift tubes in the spectrometer. The calibrations consist of a set of timing offsets and drift time to drift distance transfer relations, and result in chamber resolution functions. This paper describes novel algorithms to obtain precision calibrations from data collected by ATLAS in LHC Run 2 and from a gas monitoring chamber, deployed in a dedicated gas facility. The algorithm output consists of a pair of correction constants per chamber which are applied to baseline calibrations, and determined to be valid for the entire ATLAS Run 2. The final single-hit spatial resolution, averaged over 1172 monitored drift tube chambers, is $81.7 \pm 2.2 \mu$m.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Modelling type 1 quasar colours in the era of Rubin and Euclid

We construct a parametric SED model which is able to reproduce the average observed SDSS–UKIDSS–WISE quasar colours to within one-tenth of a magnitude across a wide range of redshift (0 < z < 5) and luminosity (–22 > M i > –29). This model is shown to provide accurate predictions for the colours of known quasars which are less luminous than those used to calibrate the model parameters, and also those at higher redshifts z > 5. Using a single parameter, the model encapsulates an up-to-date understanding of the intra-population variance in the rest-frame ultraviolet and optical emission lines of luminous quasars. At fixed redshift, there are systematic changes in the average quasar colours with apparent i-band magnitude, which we find to be well explained by the contribution from the host galaxy and our parametrization of the emission-line properties. By including redshift as an additional free parameter, the model could be used to provide photometric redshifts for individual objects. For the population as a whole we find that the average emission line and host-galaxy contributions can be well described by simple functions of luminosity which account for the observed changes in the average quasar colours across 18.1 < i AB < 21.5. Finally, we use these trends to provide predictions for quasar colours at the luminosities and redshifts which will be probed by the Rubin Observatory LSST and ESA-Euclid wide survey. The model code is applicable to a wide range of upcoming photometric and spectroscopic surveys, and is made publicly available.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

URINARY EXCRETION OF PLUTONIUM IN MAYAK WORKERS DURING AND AFTER CA-DTPA ADMINISTRATION

Chelation therapy is sometimes used after potential exposures to plutonium to increase urinary excretion of the radionuclide to improve the accuracy of bioassay measurements. The purpose of this report is to describe the enhancement of urinary excretion of plutonium during and after the administration of the trisodium salt of calcium diethylenetriaminepentaacetate (Ca-DTPA) daily for 3 d to a group of male and female plutonium workers from the Mayak Production Association in Ozyorsk, Russia. One-hundred and two cases (18 females and 84 males) were selected where urinary contents of plutonium, prior to chelation, exceeded the detection threshold. Daily urine collections were obtained during the 3 d of Ca-DTPA treatments. In addition, 58 of these cases had urine bioassays at 1–45 d after chelation. The daily enhancement over baseline values excretion of plutonium was found to be 50.4×/1.4 (geometric mean and geometric standard deviation); 58.9×/1.2; 72.9×/1.4 in the first, second and third days of Ca-DTPA administration. The mean enhancement for the 3-d period was 60.1×/1.7. The rate of plutonium excretion from 1 to 45 d after chelation decreased with a half-period of 3.9 d and the chelation enhancement factor (Кenh-i) is described by the function Кenh-i = (0.79 ± 0.24) + (42.9 ± 1.2) × e-(0.18 ± 0.01) × day.

Environmental Sciences & Ecology↗
DOE OSTI2025

Dipolar and quadrupolar correlations in the 5⁢𝑑 2 Re-based double perovskites Ba 2 ⁢ YReO 6 and Ba 2 ⁢ ScReO 6

Double perovskites containing heavy transition-metal ions are an important family of compounds for the study of the interplay between electron correlation and spin-orbit coupling. Here, by combining magnetic susceptibility, heat capacity, and neutron scattering measurements, we investigate the dipolar and quadrupolar correlations in two prototypal rhenium-based double perovskite compounds Ba 2 ⁢YReO 6 and Ba 2 ⁢ ScReO 6 . A type-I dipolar antiferromagnetic ground state with a propagation vector 𝐪 = (0,0,1) is observed in both compounds. At temperatures above the magnetic transitions, a quadrupolar ordered phase is identified. Weak spin excitations, which are gapped at low temperatures and softened in the correlated paramagnetic phase, are explained using a minimal model that considers both the dipolar and quadrupolar interactions. In conclusion, at larger wave vectors, we observe dominant phonon excitations that are well described by density functional calculations.

Omar, Otkur [University of Science and Technology ↗
DOE OSTI2019

Free and interacting short-range entangled phases of fermions: Beyond the tenfold way

Here, we extend the periodic table of phases of free fermions in the tenfold way symmetry classes to a classification of free fermionic phases protected by an arbitrary on-site unitary symmetry $\hat{G}$ in an arbitrary dimension. The classification is described as a function of the real representation theory of $\hat{G}$ and the data of the original periodic table. We also systematically study in low dimensions the relationship between the free invariants and the invariants of short-range entangled interacting phases of fermions. Namely we determine whether a given symmetry protected phase of free fermions is destabilized by sufficiently strong interactions or it remains stable even in the presence of interactions. Finally, we also determine which interacting fermionic phases cannot be realized by free fermions. Examples of both destabilized free phases and intrinsically interacting phases are common in all dimensions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Nanoscale functionalized superconducting transport channels as photon detectors

Herein, single-photon detectors have typically consisted of macroscopic materials where both the photon absorption and transduction to an electrical signal happen. Newly proposed designs suggest that large arrays of nanoscale detectors could provide improved performance in addition to decoupling the absorption and transduction processes. Here we study the properties of such a detector consisting of a nanoscale superconducting (SC) transport channel functionalized by a photon absorber. We explore two detection mechanisms based on photoinduced electrostatic gating and magnetic effects. To this end we model the narrow channel as a one-dimensional atomic chain and use a self-consistent Keldysh-Nambu Green's function formalism to describe nonequilibrium effects and SC phenomena. We consider cases where the photon creates electrostatic and magnetic changes in the absorber, as well as devices with strong and weak coupling to the metal leads. Our results indicate that the most promising case is when the SC channel is weakly coupled to the leads and in the presence of a background magnetic field, where photoexcitation of a magnetic molecule can trigger a SC-to-normal transition in the channel that leads to a change in the device current several times larger than in the case of a normal-phase channel device.

1-dimensional systems↗
DOE OSTI2023

Dark-exciton energy splitting in monolayer W Se 2 : Insights from time-dependent density functional theory

Here, we present here a formalism based on time-dependent density functional theory to describe characteristics of both intra- and intervalley excitons in semiconductors, the latter of which had remained a challenge. Through the usage of an appropriate exchange-correlation kernel (nanoquanta), we trace the energy difference between the intra- and intervalley dark excitons in monolayer (1L) W⁢ Se 2 to the domination of the exchange part in the exchange-correlation energies of these states. Furthermore, our calculated transition contribution maps establish the momentum resolved weights of the electron-hole excitations in both bright and dark excitons thereby providing a comprehensive understanding of excitonic properties of 1L W⁢ Se 2 . We find that the states consist of hybridized excitations around the corresponding valleys which leads to brightening of the dark excitons, i.e., significantly decreasing their lifetime which is reflected in the PL spectrum. Using many-body perturbation theory, we calculate the phonon contribution to the energy band gap and the linewidths of the excited electrons, holes, and (bright) exciton to find that as the temperature increases the band gap significantly decreases, while the linewidths increase. Our work paves for describing the ultrafast charge dynamics of transition metal dichalcogenide within an ab initio framework.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Critical examination of constraints on the equation of state of dense matter obtained from GW170817

The correlation of the tidal polarizabilities Λ 1 - Λ 2 for GW170817 is predicted by combining dense-matter equations of state (EOSs) that satisfy nuclear physics constraints with the chirp mass and mass asymmetry for this event. Our models are constrained by calculations of the neutron-matter EOS using chiral effective field theory Hamiltonians with reliable error estimates up to once or twice the nuclear saturation density. In the latter case, we find that GW170817 does not improve our understanding of the EOS. We contrast two distinct extrapolations to higher density: a minimal model (MM) which assumes that the EOS is a smooth function of density described by a Taylor expansion and a more general model parametrized by the speed of sound that admits phase transitions. This allows us to identify regions in the Λ 1 - Λ 2 plots that could favor the existence of new phases of matter in neutron stars. We predict the combined tidal polarizability of the two neutron stars in GW170817 to be 80 ≤ $\tilde{Λ}$ ≤ 580 ( 280 ≤$\tilde{Λ}$ ≤ 480 for the MM), which is smaller than the range suggested by the LIGO-Virgo data analysis. Our analysis also shows that GW170817 requires a NS with M = 1.4 M ⊙ to have a radius 9.0 km < R 1.4 < 13.6 km ( 11.3 km < R 1.4 < 13.6 km for the MM).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Impact of LHC precision measurements of inclusive jet and dijet production on the CTEQ-TEA global PDF fit

In this study, we investigate the impact of new Large Hadron Collider (LHC) inclusive jet and dijet measurements on parton distribution functions (PDFs) that describe the proton structure, with a particular focus on the gluon distribution at large momentum fraction, x , and the corresponding partonic luminosities. We assess constraints from these datasets using next-to-next-to-leading-order (NNLO) theoretical predictions, accounting for a range of uncertainties from scale dependence and numerical integration. From the scale choices available for the calculations, our analysis shows that the central predictions for inclusive jet production show a smaller scale dependence than dijet production. We examine the relative constraints on the gluon distribution provided by the inclusive jet and dijet distributions, and also explore the phenomenological implications for inclusive H , t t ¯ , and t t ¯ H production at the LHC at 14 TeV. Published by the American Physical Society 2025

Ablat, Alim (ORCID:0009000519877755)↗
DOE OSTI2019

Phenomenology of large scale structure in scalar-tensor theories: Joint prior covariance of w DE , Σ, and μ in Horndeski theories

Ongoing and upcoming cosmological surveys will significantly improve our ability to probe the equation of state of dark energy, w DE , and the phenomenology of large scale structure. They will allow us to constrain deviations from the Λ cold dark matter predictions for the relations between the matter density contrast and the weak lensing and the Newtonian potential, described by the functions Σ and μ, respectively. In this work, we derive the theoretical prior for the joint covariance of w DE , Σ and μ, expected in general scalar-tensor theories with second order equations of motion (Horndeski gravity), focusing on their time-dependence at certain representative scales. We employ Monte Carlo methods to generate large ensembles of statistically independent Horndeski models, focusing on those that are physically viable and in broad agreement with local tests of gravity, the observed cosmic expansion history and the measurement of the speed of gravitational waves from a binary neutron star merger. Here, we identify several interesting features and trends in the distribution functions of w DE , Σ and μ, as well as in their covariances; we confirm the high degree of correlation between Σ and μ in scalar-tensor theories. The derived prior covariance matrices will allow us to reconstruct jointly w DE , Σ and μ in a nonparametric way.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Electronic properties of doped and defective NiO: A quantum Monte Carlo study

NiO is a canonical Mott (or charge-transfer) insulator and as such is notoriously difficult to describe using density functional theory (DFT) based electronic structure methods. Doped Mott insulators such as NiO are of interest for various applications but rigorous theoretical descriptions are lacking. Here, we use quantum Monte Carlo methods, which very accurately include electron-electron interactions, to examine energetics, charge- and spin-structures of NiO with various point defects, such as vacancies or substitutional doping with potassium. The formation energy of a potassium dopant is significantly lower than for a Ni vacancy, making potassium an attractive monovalent dopant for NiO. We compare our results with DFT results that include an on-site Hubbard U (DFT+U) to account for correlations and find relatively large discrepancies for defect formation energies as well as for charge and spin redistributions in the presence of point defects. Finally, it is unlikely that single-parameter fixes of DFT may be able to obtain accurate accounts of anything but a single parameter, e.g., band gap; responses that, maybe in addition to the band gap, depend in subtle and complex ways on ground state properties, such as charge and spin densities, are likely to contain quantitative and qualitative errors.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Validating first-principles molecular dynamics calculations of oxide/water interfaces with x-ray reflectivity data

Metal oxide/water interfaces play a crucial role in many electrochemical and photocatalytic processes, such as photoelectrochemical water splitting, the creation of fuel from sunlight, and electrochemical CO 2 reduction. First-principles electronic structure calculations can reveal unique insights into these processes, such as the role of the alignment of the oxide electronic energy levels with those of liquid water. An essential prerequisite for the success of such calculations is the ability to predict accurate structural models of these interfaces, which in turn requires careful experimental validation. Here we report a general, quantitative validation protocol for first-principles molecular dynamics simulations of oxide/aqueous interfaces. The approach makes direct comparisons of interfacial x-ray reflectivity (XR) signals from experimental measurements and those obtained from ab initio simulations with semilocal and van der Waals functionals. The protocol is demonstrated here for the case of the Al 2 O 3 (001)/water interface, one of the simplest oxide/water interfaces. We discuss the technical requirements needed for validation, including the choice of the density functional, the simulation cell size, and the optimal choice of the thermodynamic ensemble. Our results establish a general paradigm for the validation of structural models and interactions at solid/water interfaces derived from first-principles simulations. Furthermore, while there is qualitative agreement between the simulated structures and the experimental best-fit structure, direct comparisons of simulated and measured XR intensities show quantitative discrepancies that derive from both bulk regions (i.e., alumina and water) as well as the interfacial region, highlighting the need for accurate density functionals to properly describe interfacial interactions. Our results show that XR data are sensitive not only to the atomic structure (i.e., the atom locations) but also to the electron-density distributions in both the substrate and at the interface.

36 MATERIALS SCIENCE↗
DOE OSTI2019

In-plane wavevector distribution in partially coherent X-ray propagation

The MOI ( Mutual Optical Intensity ) code for propagating partially coherent radiation through beamline optics is updated by including the in-plane wavevector in the wavefield calculation. The in-plane wavevector is a local function and accurately describes the average phase distribution in a partially coherent wavefield. The improved MOI code is demonstrated by beam propagation through free space and non-ideal mirrors. Here, the improved MOI code can provide more accurate results with lower numbers of elements, and thus has a higher calculation efficiency. Knowledge of the in-plane wavevector also enables detailed studies of wavefield information under different coherence conditions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

Automatic Attribute Profiles

Morphological attribute profiles are multilevel decompositions of images obtained with a sequence of transformations performed by connected operators. They have been extensively employed in performing multi-scale and region-based analysis in a large number of applications. One main, still unresolved, issue is the selection of filter parameters able to provide representative and non-redundant threshold decomposition of the image. This paper presents a framework for the automatic selection of filter thresholds based on Granulometric Characteristic Functions (GCFs). GCFs describe the way that non-linear morphological filters simplify a scene according to a given measure. Since attribute filters rely on a hierarchical representation of an image (e.g., the Tree of Shapes) for their implementation, GCFs can be efficiently computed by taking advantage of the tree representation. Eventually, the study of the GCFs allows the identification of a meaningful set of thresholds. Therefore, a trial and error approach is not necessary for the threshold selection, automating the process and in turn decreasing the computational time. It is shown that the redundant information is reduced within the resulting profiles (a problem of high occurrence, as regards manual selection). The proposed approach is tested on two real remote sensing data sets, and the classification results are compared with strategies present in the literature.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Expanded Phylogenetic Diversity and Metabolic Flexibility of Mercury-Methylating Microorganisms

Methylmercury is a potent bioaccumulating neurotoxin that is produced by specific microorganisms that methylate inorganic mercury. Methylmercury production in diverse anaerobic bacteria and archaea was recently linked to the hgcAB genes. However, the full phylogenetic and metabolic diversity of mercury-methylating microorganisms has not been fully unraveled due to the limited number of cultured experimentally verified methylators and the limitations of primer-based molecular methods. Here, we describe the phylogenetic diversity and metabolic flexibility of putative mercury-methylating microorganisms by hgcAB identification in publicly available isolate genomes and metagenome-assembled genomes (MAGs) as well as novel freshwater MAGs. We demonstrate that putative mercury methylators are much more phylogenetically diverse than previously known and that hgcAB distribution among genomes is most likely due to several independent horizontal gene transfer events. The microorganisms we identified possess diverse metabolic capabilities spanning carbon fixation, sulfate reduction, nitrogen fixation, and metal resistance pathways. We identified 111 putative mercury methylators in a set of previously published permafrost metatranscriptomes and demonstrated that different methylating taxa may contribute to hgcA expression at different depths. Overall, we provide a framework for illuminating the microbial basis of mercury methylation using genome-resolved metagenomics and metatranscriptomics to identify putative methylators based upon hgcAB presence and describe their putative functions in the environment.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Dielectric Properties of Nanocrystalline Tungsten Oxide in the Temperature Range of 223–293 K

The dielectric properties of nanocrystalline tungsten oxide are studied in the temperature range of 223–293 K and in the frequency range ν = 10{sup –2}–10{sup 6} Hz. Powders of WO{sub 3} with particle sizes of 110, 150, and 200 nm are prepared by the heat treatment of ammonium paratungstate at various temperatures. It is established that the frequency dependences of the conductivity for all samples increase with an increase in frequency, while the polarization characteristics ε'(ν) and ε'(ν) decrease. It is found that the frequency dependences of the conductivity are described by a function of the form ν{sup s} with an index in the range of (0.83–0.90) ± 0.01, which is characteristic of the “hopping” mechanism of charged-particle motion (complexes) over localized states confined by potential barriers and structural defects.

36 MATERIALS SCIENCE↗