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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 1,657 records · Page 92
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Shock wave perturbation decay in granular materials

A technique in which the evolution of a perturbation in a shock wave front is monitored as it travels through a sample is applied to granular materials. Although the approach was originally conceived as a way to measure the viscosity of the sample, here it is utilized as a means to probe the deviatoric strength of the material. Initial results for a tungsten carbide powder are presented that demonstrate the approach is viable. Simulations of the experiments using continuum and mesoscale modeling approaches are used to better understand the experiments. The best agreement with the limited experimental data is obtained for the mesoscale model, which has previously been shown to give good agreement with planar impact results. The continuum simulations indicate that the decay of the perturbation is controlled by material strength but is insensitive to the compaction response. Other sensitivities are assessed using the two modeling approaches. The simulations indicate that the configuration used in the preliminary experiments suffers from certain artifacts and should be modified to remove them. As a result, the limitations of the current instrumentation are discussed, and possible approaches to improve it are suggested.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Realization of fermionic Laughlin state on a quantum processor

Strongly correlated topological phases of matter are central to modern condensed matter physics and quantum information technology but often challenging to probe and control in material systems. The experimental difficulty of accessing these phases has motivated the use of engineered quantum platforms for simulation and manipulation of exotic topological states. Among these, the Laughlin state stands as a cornerstone for topological matter, embodying fractionalization, anyonic excitations, and incompressibility. Although its bosonic analogs have been realized on programmable quantum simulators, a genuine fermionic Laughlin state has yet to be demonstrated on a quantum processor. Here, we realize the ν = 1/3 fermionic Laughlin state on IonQ’s trapped-ion quantum computer using an efficient and scalable Hamiltonian variational ansatz with 369 two-qubit gates on a 16-qubit circuit. Employing symmetry-verification error mitigation, we extract key observables that characterize the Laughlin state, including correlation hole, bulk-edge correspondence, and topological entanglement entropy, with strong agreement to exact diagonalization benchmarks. This work demonstrates an end-to-end workflow to simulate material-intrinsic topological orders and provides a starting point to explore its dynamics and excitations on digital quantum processors.

Shen, Lingnan [Univ. of Washington, Seattle, WA (U↗
DOE OSTI2019

Ice nucleation by aerosols from anthropogenic pollution

Formation of ice particles in the atmosphere strongly affects cloud properties and Earth’s climate. While mineral dust has been known as an effective ice nucleating particle, the role of aerosols from anthropogenic pollution in ice nucleation is still under debate. Here we probe the ice nucleation ability of different aerosol types by combining 11-year observations from multiple satellites and cloud-resolving model simulations. We find that, for strong convective systems, ice particle effective radius near the cloud top decreases with increasing loading of polluted continental aerosols, because the ice formation is dominated by homogeneous freezing of cloud droplets that are smaller under more polluted conditions. In contrast, an increase in ice particle effective radius with polluted continental aerosols is found under moderate convection. Our simulations suggest that enhanced heterogeneous ice nucleation and prolonged ice particle growth are key to explaining the positive correlation. The results indicate that polluted continental aerosols contain a significant fraction of ice nucleating particles triggering heterogeneous nucleation. Similar aerosol-ice relationships are observed for dust aerosols, further corroborating the ice nucleation ability of polluted continental aerosols. By catalyzing ice formation, aerosols from anthropogenic pollution can have profound impacts on cloud lifetime and radiative effect as well as precipitation efficiency.

Zhao, Bin↗
DOE OSTI2025

Reversible parts-per-trillion-level detection of perfluorooctane sulfonic acid in tap water using field-effect transistor sensors

Widespread, persistent and toxic per- and polyfluoroalkyl substances (PFAS) pose a major threat to water systems and human health. Current detection methods are relatively expensive, slow and complex, underscoring the need for more accessible alternatives to meet increasingly stringent PFAS regulations. Here, in this study, we present an ultrasensitive sensing platform for perfluorooctane sulfonic acid detection in tap water with a reporting limit ( ~ 250 parts per quadrillion) lower than the US Environmental Protection Agency’s regulatory standard (4 parts per trillion), using a remote gate field-effect transistor featuring β-cyclodextrin (β-CD)-modified reduced graphene oxide as the sensing membrane. The sensor exhibits excellent selectivity against common inorganic ions, natural organic matter and select organic pollutants in tap water. The reversible and rapid response ( < 2 min) indicates the potential of remote gate field-effect transistor for continuous in-line monitoring. Mechanistic studies using quartz crystal microbalance and molecular dynamics simulations reveal key roles of analyte adsorption and charge properties in sensing performance and offer insights for designing more selective PFAS capture probes.

Wang, Yuqin [University of Chicago, IL (United Sta↗
DOE OSTI2018

Direct probe of the nuclear modes limiting charge mobility in molecular semiconductors

Recent theories suggest that low frequency dynamic intramolecular and intermolecular motions in organic semiconductors (OSCs) are critical to determining the hole mobility. So far, however, it has not been possible to probe these motions directly experimentally and therefore no unequivocal and quantitative link exists between molecular-scale thermal disorder and macroscale hole mobility in OSCs. Here we use inelastic neutron scattering to probe thermal disorder directly by measuring the phonon spectrum in six different small molecule OSCs, which we accurately reproduce with first principles simulations. We use the simulated phonons to generate a set of electron–phonon coupling parameters. Using these parameters, the theoretical mobility is in excellent agreement with macroscopic measurements. Comparison of mobility between different materials reveals routes to improve mobility by engineering phonon and electron–phonon coupling.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Multi-dimensional modelling of electrostatic force distance curve over dielectric surface: Influence of tip geometry and correlation with experiment

Electric Force-Distance Curves (EFDC) is one of the ways whereby electrical charges trapped at the surface of dielectric materials can be probed. To reach a quantitative analysis of stored charge quantities, measurements using an Atomic Force Microscope (AFM) must go with an appropriate simulation of electrostatic forces at play in the method. This is the objective of this work, where simulation results for the electrostatic force between an AFM sensor and the dielectric surface are presented for different bias voltages on the tip. The aim is to analyse force-distance curves modification induced by electrostatic charges. The sensor is composed by a cantilever supporting a pyramidal tip terminated by a spherical apex. The contribution to force from cantilever is neglected here. A model of force curve has been developed using the Finite Volume Method. The scheme is based on the Polynomial Reconstruction Operator—PRO-scheme. First results of the computation of electrostatic force for different tip–sample distances (from 0 to 600 nm) and for different DC voltages applied to the tip (6 to 20 V) are shown and compared with experimental data in order to validate our approach.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Rapid and noncontact photoacoustic tomography imaging system using an interferometer with high-speed phase modulation technique

We designed, fabricated, and tested a rapid and noncontact photoacoustic tomography (PAT) imaging system using a low-coherence interferometer with high-speed phase modulation technique. Such a rapid and noncontact probing system can greatly decrease the time of imaging. The proposed PAT imaging system is experimentally verified by capturing images of a simulated tissue sample and the blood vessels within the ear flap of a mouse (pinna) in vivo. The axial and lateral resolutions of the system are evaluated at 45 and ∼15 μm, respectively. The imaging depth of the system is 1 mm in a special phantom. Our results show that the proposed system opens a promising way to realize noncontact, real-time PAT.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

CdSe/ZnS quantum dot fluorescence spectra shape-based thermometry via neural network reconstruction

As a system of interest gets small, due to the influence of the sensor mass and heat leaks through the sensor contacts, thermal characterization by means of contact temperature measurements becomes cumbersome. Non-contact temperature measurement offers a suitable alternative, provided a reliable relationship between the temperature and the detected signal is available. In this work, exploiting the temperature dependence of their fluorescence spectrum, the use of quantum dots as thermomarkers on the surface of a fiber of interest is demonstrated. The performance is assessed of a series of neural networks that use different spectral shape characteristics as inputs (peak-based—peak intensity, peak wavelength; shape-based—integrated intensity, their ratio, full-width half maximum, peak normalized intensity at certain wavelengths, and summation of intensity over several spectral bands) and that yield at their output the fiber temperature in the optically probed area on a spider silk fiber. Starting from neural networks trained on fluorescence spectra acquired in steady state temperature conditions, numerical simulations are performed to assess the quality of the reconstruction of dynamical temperature changes that are photothermally induced by illuminating the fiber with periodically intensity-modulated light. Comparison of the five neural networks investigated to multiple types of curve fits showed that using neural networks trained on a combination of the spectral characteristics improves the accuracy over use of a single independent input, with the greatest accuracy observed for inputs that included both intensity-based measurements (peak intensity) and shape-based measurements (normalized intensity at multiple wavelengths), with an ultimate accuracy of 0.29 K via numerical simulation based on experimental observations. The implications are that quantum dots can be used as a more stable and accurate fluorescence thermometer for solid materials and that use of neural networks for temperature reconstruction improves the accuracy of the measurement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

A quantitative model of charge injection by ruthenium chromophores connecting femtosecond to continuous irradiance conditions

A kinetic framework for the ultrafast photophysics of tris(2,2-bipyridine)ruthenium(II) phosphonated and methyl-phosphonated derivatives is used as a basis for modeling charge injection by ruthenium dyes into a semiconductor substrate. By including the effects of light scattering, dye diffusion, and adsorption kinetics during sample preparation and the optical response of oxidized dyes, quantitative agreement with multiple transient absorption datasets is achieved on timescales spanning femtoseconds to nanoseconds. In particular, quantitative agreement with important spectroscopic handles—the decay of an excited state absorption signal component associated with charge injection in the UV region of the spectrum and the dynamical redshift of a ~500 nm isosbestic point—validates our kinetic model. Pseudo-first-order rate coefficients for charge injection are estimated in this work, with an order of magnitude ranging from 10 11 to 10 12 s –1 . The model makes the minimalist assumption that all excited states of a particular dye have the same charge injection coefficient, an assumption that would benefit from additional theoretical and experimental exploration. Here, we have adapted this kinetic model to predict charge injection under continuous solar irradiation and find that as many as 68 electron transfer events per dye per second take place, significantly more than prior estimates in the literature.

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

Measuring the thermal conductivity of hydrogels with a bidirectional 3w method

Hydrogels are soft, water-absorbing polymer materials with diverse applications in biomedicine and agriculture. Recently, hydrogels have been proposed to encapsulate water-soluble phase change materials which store energy in their latent heat of solidification. In these applications, the thermal conductivity of these materials affects their performance. Few methods exist for measuring the thermal conductivity of small quantities of hydrogels. Here, we describe an implementation of the bidirectional 3w technique to measure the thermal conductivity of hydrogels with particular attention to their moisture content. Our implementation of the technique can probe sample volumes as little as ~20 mL and yields the thermal conductivity without requiring fitting of additional thermal parameters. We numerically simulate 3w sensor designs with frequency-domain 3-D models to quantify and reduce errors introduced by the choice of substrate and insulation layer thickness. Frequencies in the ~1−20 Hz range yield less error for the materials considered here. We verify our setup with measurements on water and report values for polyacrylamide and poly(2-acrylamido-2-methylpropane sulfonic acid) (PAMPS) hydrogels. Our swollen hydrogels exhibited thermal conductivities nearly equivalent to water, 0.6 W m-1 K-1, and we estimate thermal conductivities of 0.43 and 0.42 W m-1 K-1 for neat polyacrylamide and PAMPS, respectively. Finally, we estimate an error of ±7%, consistent with other 3ω methods, with the largest error coming from the sensor calibration. We find our implementation of the bidirectional 3w method gives reasonable results and can be employed for prototyping soft materials relevant for thermal storage.

3-omega, thermal conductivity, hydrogel, moisture ↗
DOE OSTI2017

DaMaSCUS: the impact of underground scatterings on direct detection of light dark matter

Conventional dark matter direct detection experiments set stringent constraints on dark matter by looking for elastic scattering events between dark matter particles and nuclei in underground detectors. However these constraints weaken significantly in the sub-GeV mass region, simply because light dark matter does not have enough energy to trigger detectors regardless of the dark matter-nucleon scattering cross section. Even if future experiments lower their energy thresholds, they will still be blind to parameter space where dark matter particles interact with nuclei strongly enough that they lose enough energy and become unable to cause a signal above the experimental threshold by the time they reach the underground detector. Therefore in case dark matter is in the sub-GeV region and strongly interacting, possible underground scatterings of dark matter with terrestrial nuclei must be taken into account because they affect significantly the recoil spectra and event rates, regardless of whether the experiment probes DM via DM-nucleus or DM-electron interaction. To quantify this effect we present the publicly available Dark Matter Simulation Code for Underground Scatterings (DaMaSCUS), a Monte Carlo simulator of DM trajectories through the Earth taking underground scatterings into account. Our simulation allows the precise calculation of the density and velocity distribution of dark matter at any detector of given depth and location on Earth. The simulation can also provide the accurate recoil spectrum in underground detectors as well as the phase and amplitude of the diurnal modulation caused by this shadowing effect of the Earth, ultimately relating the modulations expected in different detectors, which is important to decisively conclude if a diurnal modulation is due to dark matter or an irrelevant background.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Nb-H system at high pressures and temperatures

In this work, we studied the Nb-H system over extended pressure and temperature ranges to establish the highest level of hydrogen abundance we could achieve from the resulting alloy. We probed the Nb-H system with laser heating and x-ray diffraction complemented by numerical density functional theory-based simulations. New quenched double hexagonal close-packed (hcp) NbH2.5 appears under 46 GPa, and above 56 GPa cubic NbH 3 is formed as theoretically predicted. Nb atoms are arranged in close-packed lattices which are martensitically transformed in the sequence: face-centered cubic (fcc) → hcp → double hcp (dhcp) → distorted body-centered cubic (bcc) as pressure increases. The appearance of fcc NbH 2.5–3 and dhcp NbH 2.5 cannot be understood in terms of enthalpic stability, but can be rationalized when finite temperatures are taken into account. The structural and compressional behavior of NbH x>2 is similar to that of NbH. Nevertheless, a direct H-H interaction emerges with hydrogen concentration increases, which manifests itself via a reduction in the lattice expansion induced by hydrogen dissolution.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Hadronization of heavy quarks

Heavy-flavor hadrons produced in ultrarelativistic heavy-ion collisions are a sensitive probe for studying hadronization mechanisms of the quark-gluon-plasma. In this paper, we survey how different transport models for the simulation of heavy-quark diffusion through a quark-gluon plasma in heavy-ion collisions implement hadronization and how this affects final state observables. Utilizing the same input charm-quark distribution in all models at the hadronization transition, we find that the transverse-momentum dependence of the nuclear modification factor of various charm hadron species has significant sensitivity to the hadronization scheme. In addition, the charm-hadron elliptic flow exhibits a nontrivial dependence on the elliptic flow of the hadronizing partonic medium.

Atomic, Nuclear and Particle Physics↗
DOE OSTI2013

Mode Shape Estimation Algorithms Under Ambient Conditions: A Comparative Review

Abstract—This paper provides a comparative review of five existing ambient electromechanical mode shape estimation algorithms, i.e., the Transfer Function (TF), Spectral, Frequency Domain Decomposition (FDD), Channel Matching, and Subspace Methods. It is also shown that the TF Method is a general approach to estimating mode shape and that the Spectral, FDD, and Channel Matching Methods are actually special cases of it. Additionally, some of the variations of the Subspace Method are reviewed and the Numerical algorithm for Subspace State Space System IDentification (N4SID) is implemented. The five algorithms are then compared using data simulated from a 17-machine model of the Western Electricity Coordinating Council (WECC) under ambient conditions with both low and high damping, as well as during the case where ambient data is disrupted by an oscillatory ringdown. The performance of the algorithms is compared using the statistics from Monte Carlo Simulations and results from measured WECC data, and a discussion of the practical issues surrounding their implementation, including cases where power system probing is an option, is provided. The paper concludes with some recommendations as to the appropriate use of the various techniques. Index Terms—Electromechanical mode shape, small-signal stability, phasor measurement units (PMU), system identification, N4SID, subspace.

Dosiek, Luke↗
DOE OSTI2016

Measurement of dijet azimuthal decorrelation in pp collisions at $\sqrt{s}=8\,\mathrm{TeV} $

A measurement of the decorrelation of azimuthal angles between the two jets with the largest transverse momenta is presented for seven regions of leading jet transverse momentum up to 2.2 TeV. The analysis is based on the proton-proton collision data collected with the CMS experiment at a centre-of-mass energy of 8 TeV corresponding to an integrated luminosity of 19.7 fb –1 . The dijet azimuthal decorrelation is caused by the radiation of additional jets and probes the dynamics of multijet production. The results are compared to fixed-order predictions of perturbative quantum chromodynamics (QCD), and to simulations using Monte Carlo event generators that include parton showers, hadronization, and multiparton interactions. Event generators with only two outgoing high transverse momentum partons fail to describe the measurement, even when supplemented with next-to-leading-order QCD corrections and parton showers. Much better agreement is achieved when at least three outgoing partons are complemented through either next-to-leading-order predictions or parton showers. Furthermore, this observation emphasizes the need to improve predictions for multijet production.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Three-dimensional Features of the Outer Heliosphere Due to Coupling between the Interstellar and Heliospheric Magnetic Field. V. The Bow Wave, Heliospheric Boundary Layer, Instabilities, and Magnetic Reconnection

The heliosphere is formed due to interaction between the solar wind (SW) and local interstellar medium (LISM). The shape and position of the heliospheric boundary, the heliopause, in space depend on the parameters of interacting plasma flows. The interplay between the asymmetrizing effect of the interstellar magnetic field and charge exchange between ions and neutral atoms plays an important role in the SW–LISM interaction. By performing three-dimensional, MHD plasma/kinetic neutral atom simulations, we determine the width of the outer heliosheath—the LISM plasma region affected by the presence of the heliosphere—and analyze quantitatively the distributions in front of the heliopause. It is shown that charge exchange modifies the LISM plasma to such extent that the contribution of a shock transition to the total variation of plasma parameters becomes small even if the LISM velocity exceeds the fast magnetosonic speed in the unperturbed medium. By performing adaptive mesh refinement simulations, we show that a distinct boundary layer of decreased plasma density and enhanced magnetic field should be observed on the interstellar side of the heliopause. We show that this behavior is in agreement with the plasma oscillations of increasing frequency observed by the plasma wave instrument onboard Voyager 1. We also demonstrate that Voyager observations in the inner heliosheath between the heliospheric termination shock and the heliopause are consistent with dissipation of the heliospheric magnetic field. The choice of LISM parameters in this analysis is based on the simulations that fit observations of energetic neutral atoms performed by Interstellar Boundary Explorer .

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

The Origin of $r$-process Enhanced Metal-poor Halo Stars In Now-destroyed Ultra-faint Dwarf Galaxies

The highly $r$-process-enhanced (r-II) metal-poor halo stars we observe today could play a key role in understanding early ultra-faint dwarf galaxies (UFDs), the smallest building blocks of the Milky Way. If a significant fraction of metal-poor r-II halo stars originated in the UFDs that merged to help form the Milky Way, observations of r-II stars could help us study these now-destroyed systems and probe the formation history of our Galaxy. To conduct our initial investigation into this possible connection, we use high-resolution cosmological simulations of Milky Way-mass galaxies from the Caterpillar suite in combination with a simple, empirically motivated treatment of $r$-process enrichment. Further, we determine the fraction of metal-poor halo stars that could have formed from highly $r$-process-enhanced gas in now-destroyed low-mass UFDs, the simulated r-II fraction, and compare it to the “as observed” r-II fraction. We find that the simulated fraction, $f_{r-II,sim}$ ~1%–2%, can account for around half of the “as observed” fraction, $f_{r-II,obs}$ ~ 2%–4%. The “as observed” fraction likely overrepresents the fraction of r-II stars due to incomplete sampling, though, meaning $f_{r-II,sim}$ likely accounts for more than half of the true fr-II,obs. Further considering some parameter variations and scatter between individual simulations, the simulated fraction can account for around 20%–80% of the “as observed” fraction.

79 ASTRONOMY AND ASTROPHYSICS↗