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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 1,639 records · Page 91
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Liquid Structure of Shock-Compressed Hydrocarbons at Megabar Pressures

We present here results for the ionic structure in hydrocarbons (polystyrene, polyethylene) that were shock compressed to pressures of up to 190 GPa, inducing rapid melting of the samples. The structure of the resulting liquid is then probed using in situ diffraction by an x-ray free electron laser beam, demonstrating the capability to obtain reliable diffraction data in a single shot, even for low-Z samples without long range order. The data agree well with ab initio simulations, validating the ability of such approaches to model mixed samples in states where complex interparticle bonds remain, and showing that simpler models are not necessarily valid. While the results clearly exclude the possibility of complete carbon-hydrogen demixing at the conditions probed, they also, in contrast to previous predictions, indicate that diffraction is not always a sufficient diagnostic for this phenomenon.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Probing the edge states of Chern insulators using microwave impedance microscopy

Microwave impedance microscopy (MIM) has been utilized to directly visualize topological edge states in many quantum materials. While the microwave response for conventional metals and insulators can be accurately quantified using simple lumped-element circuits, whose applicability to more exotic quantum systems remain limited. In this work, we present a general theoretical framework of the MIM response of arbitrary quantum materials. Applying it to topological edge states in a Chern insulator predicts an enhanced MIM response at the crystal boundaries due to collective edge magnetoplasmon (EMP) excitations. The unique resonance frequency of these plasmonic modes allows one to disentangle the signatures of topological versus trivial edge states. To benchmark our analytical predictions, we experimentally probe the MIM response of quantum anomalous Hall edge states in a Cr-doped (Bi,Sb) 2 Te 3 topological insulator and perform numerical simulations using a classical formulation of the EMP modes based on this realistic tip-sample geometry, both of which yield results consistent with our theoretical picture. Here we also show how the technique of MIM can be used to quantitatively extract the topological invariant of a Chern insulator and shed light on the microscopic nature of dissipation along the crystal boundaries.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Multimessenger asteroseismology of core-collapse supernovae

In this work we investigate correlated gravitational wave and neutrino signals from rotating core-collapse supernovae with simulations. Using an improved mode identification procedure based on mode function matching, we show that a linear quadrupolar mode of the core produces a dual imprint on gravitational waves and neutrinos in the early post-bounce phase of the supernova. The angular harmonics of the neutrino emission are consistent with the mode energy around the neutrinospheres, which points to a mechanism for the imprint on neutrinos. Thus, neutrinos carry information about the mode amplitude in the outer region of the core, whereas gravitational waves probe deeper in. We also find that the best-fit mode function has a frequency bounded above by ~420 Hz , and yet the mode’s frequency in our simulations is ~15 % higher, due to the use of Newtonian hydrodynamics and a widely used pseudo-Newtonian gravity approximation. This overestimation is particularly important for the analysis of gravitational wave detectability and asteroseismology, pointing to limitations of pseudo-Newtonian approaches for these purposes, possibly even resulting in excitation of incorrect modes. In addition, mode frequency matching (as opposed to mode function matching) could be resulting in mode misidentification in recent work. Lastly, we evaluate the prospects of a multimessenger detection of the mode using current technology. The detection of the imprint on neutrinos is most challenging, with a maximum detection distance of ~ 1 kpc using the IceCube Neutrino Observatory. The maximum distance for detecting the complementary gravitational wave imprint is ~ 5 kpc using Advanced LIGO at design sensitivity.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Uncertainty quantification for Multiphase-CFD simulations of bubbly flows: a machine learning-based Bayesian approach supported by high-resolution experiments

In this paper, we developed a machine learning-based Bayesian approach to inversely quantify and reduce the uncertainties of multiphase computational fluid dynamics (MCFD) simulations for bubbly flows. The proposed approach is supported by high-resolution two-phase flow measurements, including those by double-sensor conductivity probes, high-speed imaging, and particle image velocimetry. Local distributions of key physical quantities of interest (QoIs), including the void fraction and phasic velocities, are obtained to support the Bayesian inference. In the process, the epistemic uncertainties of the closure relations are inversely quantified while the aleatory uncertainties from stochastic fluctuations of the system are evaluated based on experimental uncertainty analysis. The combined uncertainties are then propagated through the MCFD solver to obtain uncertainties of the QoIs, based on which probability-boxes are constructed for validation. The proposed approach relies on three machine learning methods: feedforward neural networks and principal component analysis for surrogate modeling, and Gaussian processes for model form uncertainty modeling. The whole process is implemented within the framework of an open-source deep learning library PyTorch with graphics processing unit (GPU) acceleration, thus ensuring the efficiency of the computation. The results demonstrate that with the support of high-resolution data, the uncertainties of MCFD simulations can be significantly reduced. The proposed approach has the potential for other applications that involve numerical models with empirical parameters.

42 ENGINEERING↗
DOE OSTI2016

Cosmic Reionization On Computers. Mean and fluctuating redshifted 21 cm signal

We explore the mean and fluctuating redshifted 21 cm signal in numerical simulations from the Cosmic Reionization On Computers project. We find that the mean signal varies between about ±25 mK. Most significantly, we find that the negative pre-reionization dip at z ∼ 10–15 only extends to 〈ΔT{sub B}〉∼−25 mK, requiring substantially higher sensitivity from global signal experiments that operate in this redshift range (EDGES-II, LEDA, SCI-HI, and DARE) than has often been assumed previously. We also explore the role of dense substructure (filaments and embedded galaxies) in the formation of the 21 cm power spectrum. We find that by neglecting the semi-neutral substructure inside ionized bubbles, the power spectrum can be misestimated by 25%–50% at scales k ∼ 0.1–1h Mpc{sup −1}. This scale range is of particular interest, because the upcoming 21 cm experiments (Murchison Widefield Array, Precision Array for Probing the Epoch of Reionization, Hydrogen Epoch of Reionization Array) are expected to be most sensitive within it.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Cryogenic “Iodide-Tagging” Photoelectron Spectroscopy: A Sensitive Probe for Specific Binding Sites of Amino Acids

This work showcases cryogenic and temperature-dependent “iodide-tagging” photoelectron spectroscopy to probe specific binding sites of amino acids using the glycine-iodide complex (Gly?I-) as a case study. Multiple Gly?I- isomers were generated from ambient electrospray ionization and kinetically isolated in a cryogenic ion trap. These structures were characterized with temperature-dependent “iodide-tagging” negative ion photoelectron spectroscopy (NIPES) where iodide was used as the “messenger” to interpret electronic energetics and structural information of various Gly?I- isomers. Accompanied by theoretical computations and Franck-Condon simulations, a total of five cluster structures have been identified along with their various binding motifs. This work demonstrates that “iodide-tagging” NIPES is a powerful general means for probing specific binding interactions in biological molecules of interest.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

THE MAGELLANIC INTER-CLOUD PROJECT (MAGIC). I. EVIDENCE FOR INTERMEDIATE-AGE STELLAR POPULATIONS IN BETWEEN THE MAGELLANIC CLOUDS

The origin of the gas in between the Magellanic Clouds (MCs)-known as the ''Magellanic Bridge'' (MB)-is puzzling. Numerical simulations suggest that the MB formed from tidally stripped gas and stars in a recent interaction between the MCs. However, the apparent lack of stripped intermediate- or old-age stars associated with the MB is at odds with this picture. In this paper, we present the first results from the MAGellanic Inter-Cloud program (MAGIC) aimed at probing the stellar populations in the inter-Cloud region. We present observations of the stellar populations in two large fields located in between the Large and Small Magellanic Clouds (LMC/SMC), secured using the WFI camera on the 2.2 m telescope in La Silla. Using a synthetic color-magnitude diagram technique, we present the first quantitative evidence for the presence of intermediate-age and old stars in the inter-Cloud region. The intermediate-age stars-which make up {approx}28% of all stars in the region-are not present in fields at a similar distance from the SMC in a direction pointing away from the LMC. This provides potential evidence that these intermediate-age stars could have been tidally stripped from the SMC. However, spectroscopic studies will be needed to confirm or rule out the tidal origin for the inter-Cloud gas and stars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Local gravitational redshifts can bias cosmological measurements

Measurements of cosmological parameters via the distance-redshift relation usually rely on models that assume a homogenous universe. It is commonly presumed that the large-scale structure evident in our Universe has a negligible impact on the measurement if distances probed in observations are sufficiently large (compared to the scale of inhomogeneities) and are averaged over different directions on the sky. This presumption does not hold when considering the effect of the gravitational redshift caused by our local gravitational potential, which alters light coming from all distances and directions in the same way. Despite its small magnitude, this local gravitational redshift gives rise to noticeable effects in cosmological inference using SN Ia data. Assuming conservative prior knowledge of the local potential given by sampling a range of gravitational potentials at locations of Milky-Way-like galaxies identified in cosmological simulations, we show that ignoring the gravitational redshift effect in a standard data analysis leads to an additional systematic error of ∼1% in the determination of density parameters and the dark energy equation of state. We conclude that our local gravitational field affects our cosmological inference at a level that is important in future observations aiming to achieve percent-level accuracy.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Acoustic characterization of high intensity focused ultrasound fields generated from a transmitter with a large aperture

Prediction and measurement of the acoustic field emitted from a high intensity focused ultrasound (HIFU) is essential for the accurate ultrasonic treatment. In this study, the acoustic field generated from a strongly focused HIFU transmitter was characterized by a combined experiment and simulation method. The spheroidal beam equation (SBE) was utilized to describe the nonlinear sound propagation. The curve of the source pressure amplitude versus voltage excitation was determined by fitting the measured ratio of the second harmonic to the fundamental component of the focal waveform to the simulation result; finally, the acoustic pressure field generated by the strongly focused HIFU transmitter was predicted by using the SBE model. A commercial fiber optic probe hydrophone was utilized to measure the acoustic pressure field generated from a 1.1 MHz HIFU transmitter with a large half aperture angle of 30°. The maximum measured peak-to-peak pressure was up to 72 MPa. The validity of this combined approach was confirmed by the comparison between the measured results and the calculated ones. The results indicate that the current approach might be useful to describe the HIFU field. The results also suggest that this method is not valid for low excitations owing to low sensitivity of the second harmonic.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Analysis of Poloidal Asymmetric Density Behaviors in SOL Induced by 4.6-GHz Lower Hybrid Launcher Power in EAST

On the experimental advanced superconducting tokamak (EAST), a series of striations, including a few strong emissivity striations and several low emissivity striations, were observed in front of the 4.6-GHz lower hybrid (LH) launcher with the visible video camera for the LH power discharge. These striations indicate that LH may create significant poloidal scrape-off layer (SOL) density profile asymmetries in front of the LH launcher. These poloidal asymmetric density behaviors are further confirmed with the edge density measured by two Langmuir probes installed at the top and bottom of the LH launcher. The measured density depends on LH power injection and magnetic field direction. A 2D diffusive convective model was used to study the mechanisms of the observed striations and poloidal asymmetric density. The simulation results qualitatively match with the measured density, indicating these poloidal asymmetric effects are ascribed to the LHW-induced E{sub LH} × B{sub t} drift.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Influence of Surface Oxidation on Ion Dynamics and Capacitance in Porous and Nonporous Carbon Electrodes

We investigate the influence of surface chemistry and ion confinement on capacitance and electrosorption dynamics of room-temperature ionic liquids (RTILs) in supercapacitors. Using air oxidation and vacuum annealing, we produced defunctionalized and oxygen-rich surfaces of carbide-derived carbons (CDCs) and graphene nanoplatelets (GNPs). While oxidized surfaces of porous CDCs improve capacitance and rate handling abilities of ions, defunctionalized nonporous GNPs improve charge storage densities on planar electrodes. Quasi-elastic neutron scattering (QENS) and inelastic neutron scattering (INS) probed the structure, dynamics, and orientation of RTIL ions confined in divergently functionalized pores. Oxidized, ionophilic surfaces draw ions closer to pore surfaces and enhance potential-driven ion transport during electrosorption. Molecular dynamics (MD) simulations corroborated experimental data and demonstrated the significance of surface functional groups on ion orientations, accumulation densities, and capacitance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1990

Probing the tides in interacting galaxy pairs

Detailed spectroscopic and imaging observations of colliding elliptical galaxies revealed unmistakable diagnostic signatures of the tidal interactions. It is possible to compare both the distorted luminosity distributions and the disturbed internal rotation profiles with numerical simulations in order to model the strength of the tidal gravitational field acting within a given pair of galaxies. Using the best-fit numerical model, one can then measure directly the mass of a specific interacting binary system. This technique applies to individual pairs and therefore complements the classical methods of measuring the masses of galaxy pairs in well-defined statistical samples. The 'personalized' modeling of galaxy pairs also permits the derivation of each binary's orbit, spatial orientation, and interaction timescale. Similarly, one can probe the tides in less-detailed observations of disturbed galaxies in order to estimate some of the physical parameters for larger samples of interacting galaxy pairs. These parameters are useful inputs to the more universal problems of (1) the galaxy merger rate, (2) the strength and duration of the driving forces behind tidally stimulated phenomena (e.g., starbursts and maybe quasi steller objects), and (3) the identification of long-lived signatures of interaction/merger events.

Borne, Kirk D.↗
DOE OSTI2024

First-Principles Simulation of Beam-Induced Processes Underlying Atomic Manipulation in Electron Microscopes

The development of experimental methods and apparatuses capable of promoting atomically precise material manipulations holds great promise for realizing the ultimate limit of feature miniaturization in materials and devices. The ability to modify materials atom by atom is anticipated to usher in new technologies in areas as diverse as separation science, medicine, and quantum information science. Historically, scanning probe-based techniques have been the most prominent approaches in this space. However, these methods are best suited for the manipulation of surface-exposed regions of materials, as the strong perturbations required for bond scission are delivered most effectively to atoms in the near-proximity to the scanning probe. In contrast, convergent electron beams with energies tuned slightly below the threshold for inducing irreversible knock-on damage have recently been employed (within scanning transmission electron microscopy) to promote atomic-scale bond rearrangements in various beam-stable solids. Currently, however, the efficiency and selectivity of beam-induced atomic manipulation processes with focused electron beams are such that long irradiation times are required to induce a desired atomic rearrangement. With a better understanding of the underlying physics dictating the outcome of a given irradiation event, methods can be devised to improve the efficiency of these techniques so that their promise can be fully realized through widespread adoption.To this end, this Account details our recent efforts to develop and apply tractable first-principles simulation approaches for studying the response of materials to electric beam-like external electric potentials applied in real space. We briefly review the concepts and capabilities in the area of atomically precise materials manipulation and review the early demonstrations of accomplishments in this area, focusing on studies using scanned convergent electron beam probes in particular. We expound upon the depth of the challenge and identify critical shortcomings of theoretical methods that have previously been employed in the simulation of beam-induced processes. We then describe the computational methods that we have generalized from the concepts and tools most commonly applied to the study of molecular photochemistry and how our adaptations of these methods can be employed to capture the relevant dynamical phenomena for beam-induced processes ranging from the initial electron scattering to the ensuing multistate reactions. Here, we contextualize these methods within the current state of the art in this area, which has historically focused primarily on the simulation of inelastic image formation in the electron microscope for the purpose of interpreting the results of quantitative electron microscopy experiments. We demonstrate that the spatial distribution of state-specific excitation rates due to the presence of an external (probe) electric charge is inhomogeneous, such that irradiation at particular locations in materials can favor specific electronic transitions (and disallow others). In addition to the potential for excited-state reaction pathways to be accessed through the initial inelastic scattering of the tightly focused electron beam from the targeted atoms, we also identify favorable conditions for the electronically nonadiabatic evolution of the highly vibrationally excited system to open complex multistate reaction pathways. Implications of the early results for understanding the mechanisms and potential routes to improved efficiency and selectivity in beam-induced reactions are discussed. We conclude with a summary of the current state of theory and modeling capabilities in this area and provide our perspective on future directions for theoretical and experimental developments that we view as crucial to advancing the use of convergent electron beams in mode-specific, atomically precise platforms for direct-write materials modifications.

36 MATERIALS SCIENCE↗
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↗