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At least 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Dynamics of Organophosphate‐Induced Structural Changes in Acetylcholinesterase Revealed by Time‐Resolved Small‐Angle X‐Ray Scattering and Inelastic Neutron Scattering

Organophosphates (OPs), the active compounds in nerve agents and insecticides such as paraoxon (POX), exert their toxic effects by irreversibly inhibiting acetylcholinesterase (AChE). Currently available antidotes for OP toxicity can reactivate AChE, but reactivation rates are slow which can lead to irreversible nervous system damage or death. We hypothesize that better antidotes with accelerated reactivation rates can be developed by understanding the structural dynamics of OP‐AChE conjugates. Previous steady‐state small‐angle X‐ray scattering (SAXS) experiments showed that POX and certain other OPs induce quaternary structural changes in human AChE (hAChE) that were reversible by oxime antidotes. To characterize the dynamics of these OP‐induced structural changes we have used time‐resolved SAXS (TR‐SAXS) and inelastic neutron scattering (INS). Stopped‐flow TR‐SAXS experiments were performed at BL‐4 at the Stanford Synchrotron Radiation Lightsource by mixing a molar excess of POX (500 μM) with hAChE (50 μM). Scattering data were collected every 20 msec during the first 1000 msec after mixing. Changes in the solution structure of hAChE during this period occurred with k obs = 0.13(±0.01) s −1 . This rate of structural change is comparable to the rate of hAChE inactivation observed using biochemical assays. INS data were collected at the Cold Neutron Chopper Spectrometer at the Spallation Neutron Source at Oakridge National Laboratory using 100 mg samples of hAChE and POX‐hAChE that were lyophilized and rehydrated in D 2 O. INS data collected at 120 K (to prevent translational motions) were used to compare the vibrational density states of native and POX‐conjugated hAChE. The POX‐conjugated hAChE exhibited an increased number of vibrational states, particularly those associated with regional motions such as loop dynamics, whereas global collective motions remained unchanged. Molecular dynamics simulations were used to simulate the vibrational spectra and identify the region(s) in hAChE that contributed to the differences in the INS experimental data. In aggregate, these studies provide experimental evidence for OP conjugate‐induced changes in hAChE dynamics that has to be considered in the design of antidotes for OP poisoning that have improved efficacy and patient outcomes. Support or Funding Information This work was supported by the CounterACT Program, National Institutes of Health Office of the Director, Grant 1U01NS083451 from NINDS, and by grants to SSRL and ORNL from the U.S. Department of Energy, and the National Institutes of Health. This abstract is from the Experimental Biology 2018 Meeting. There is no full text article associated with this abstract published in The FASEB Journal .

Blumenthal, Donald K.↗
DOE OSTI2020

Combined computed tomography and position-resolved X-ray diffraction of an intact Roman-era Egyptian portrait mummy

Hawara Portrait Mummy 4, a Roman-era Egyptian portrait mummy, was studied with computed tomography (CT) and with CT-guided synchrotron X-ray diffraction mapping. These are the first X-ray diffraction results obtained non-invasively from objects within a mummy. The CT data showed human remains of a 5-year-old child, consistent with the female (but not the age) depicted on the portrait. Physical trauma was not evident in the skeleton. Diffraction at two different mummy-to-detector separations allowed volumetric mapping of features including wires and inclusions within the wrappings and the skull and femora. Additionally, the largest uncertainty in origin determination was approximately 1.5 mm along the X-ray beam direction, and diffraction- and CT-determined positions matched. Diffraction showed that the wires were a modern dual-phase steel and showed that the 7 × 5 × 3 mm inclusion ventral of the abdomen was calcite. Tracing the 00.2 and 00.4 carbonated apatite (bone's crystalline phase) reflections back to their origins produced cross-sectional maps of the skull and of femora; these maps agreed with transverse CT slices within approximately 1 mm. Coupling CT and position-resolved X-ray diffraction, therefore, offers considerable promise for non-invasive studies of mummies.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Multi-scale mechanics of granular solids from grain-resolved X-ray measurements

This work discusses an experimental technique for studying the mechanics of three-dimensional (3D) granular solids. The approach combines 3D X-ray diffraction and X-ray computed tomography to measure grain-resolved strains, kinematics and contact fabric in the bulk of a granular solid, from which continuum strains, grain stresses, interparticle forces and coarse-grained elasto-plastic moduli can be determined. We demonstrate the experimental approach and analysis of selected results on a sample of 1099 stiff, frictional grains undergoing multiple uniaxial compression cycles. We investigate the inter-particle force network, elasto-plastic moduli and associated length scales, reversibility of mechanical responses during cyclic loading, the statistics of microscopic responses and microstructure–property relationships. This work serves to highlight both the fundamental insight into granular mechanics that is furnished by combined X-ray measurements and describes future directions in the field of granular materials that can be pursued with such approaches.

36 MATERIALS SCIENCE↗
DOE OSTI2019

On the limits of observing motion in time-resolved X-ray scattering

Limits on the ability of time-resolved X-ray scattering (TRXS) to observe harmonic motion of amplitude, A and frequency, ω 0 , about an equilibrium position, R 0 , are considered. Experimental results from a TRXS experiment at the LINAC Coherent Light Source are compared to classical and quantum theories that demonstrate a fundamental limitation on the ability to observe the amplitude of motion. These comparisons demonstrate dual limits on the spatial resolution through Q max and the temporal resolution through ω max for observing the amplitude of motion. In the limit where ωmax ≈ ω 0 , the smallest observable amplitude of motion is A = 2π/Q max . In the limit where ω max ≥2ω 0 , A≤2π/Q max is observable provided there are sufficient statistics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Ultrafast dynamics of spin and orbital correlations in quantum materials: an energy- and momentum-resolved perspective

Many remarkable properties of quantum materials emerge from states with intricate coupling between the charge, spin and orbital degrees of freedom. Ultrafast photo-excitations of these materials hold great promise for understanding and controlling the properties of these states. Here we introduce time-resolved resonant inelastic X-ray scattering (tr-RIXS) as a means of measuring the charge, spin and orbital excitations out of equilibrium. These excitations encode the correlations and interactions that determine the detailed properties of the states generated. After outlining the basic principles and instrumentation of tr-RIXS, we review our first observations of transient antiferromagnetic correlations in quasi two dimensions in a photo-excited Mott insulator and present possible future routes of this fast-developing technique. The increasing number of X-ray free electron laser facilities not only enables tackling long-standing fundamental scientific problems, but also promises to unleash novel inelastic X-ray scattering spectroscopies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Observation of a Goldstone mode in the broken helix by time-resolved optical polarimetry

Magnets with isotropic easy-plane symmetry host Goldstone modes that can be leveraged for efficient spin transport. Here, we present a time-resolved optical polarimetry technique that allows us to detect and characterize such low-frequency modes, and use it to observe the Goldstone mode in the multi-Q broken helix phase of EuIn2As2. The strength of our technique comes from the ability to distinguish between nematic and magnetization dynamics in order to yield information about the mode structure, in addition to its frequency. We find that the nearly uniform spin precession characteristic of a Goldstone mode is realized only when a small magnetic field is used to unpin the broken helix from local strain generated during crystal growth. In this regime, the mode frequency scales linearly with the applied field due to the ground state C2z symmetry of the broken helix. Our work shows how optical polarimetry can be used to study the Goldstone modes of complex magnets.

Liebman-Peláez, A↗
DOE OSTI2026

Intrinsic nonlocality of spin- and polarization-resolved probabilities in strong-field quantum electrodynamics

Spin and polarization are central to precision tests of fundamental physics and for interpreting radiation from astrophysical sources and ultraintense laser-matter experiments. Here, focusing on the fundamental process of nonlinear Compton scattering, we demonstrate that a key assumption underlying current strong-field quantum electrodynamics models, i.e., that emission can be treated as an instantaneous random event sampled from a local differential rate, is inconsistent once emission angles, electron spin, and/or photon polarization are resolved. Namely, even in strictly constant and uniform fields , the resulting fully differential distribution is sign indefinite, yielding negative inferred probabilities. The physical reason is that the photon emission probability builds up over a finite length of the electron trajectory, the formation region, during which the electron direction changes by roughly the same small angle that defines the radiation cone. Therefore, we put forward a new method where we integrate over this formation region analytically to obtain a physically consistent electron spin and photon polarization model. We show that the implementation of our model is compatible with existing Monte Carlo and particle-in-cell workflows. Simulations of a GeV-class electron-laser collision accessible at current petawatt facilities and of emission in a pulsarlike magnetic field are shown to reveal spin and polarization patterns that differ even qualitatively from state-of-the-art local models. In particular, our new model predicts substantial angle-dependent circular photon polarization where the well-known collinear-emission approach yields none, and a pronounced helicity bias in the recoiling electrons absent from current predictions. These findings have direct implications for upcoming strong-field QED experiments and for interpreting polarized radiation from extreme astrophysical environments.

astrophysical electromagnetic fields↗
DOE OSTI2025

Reconstructing the Wave Function of Magnetic Topological Insulators MnBi 2 ⁢Te 4 and MnBi 4 ⁢Te 7 Using Spin-Resolved Photoemission

Despite their importance for exotic quantum effects, the surface electronic structure of magnetic topological insulators MnBi 2 ⁢Te 4 and MnBi 4 ⁢Te 7 remains poorly understood. Using high-efficiency spin- and angle-resolved photoemission spectroscopy, we directly image the spin-polarization and orbital character of the surface states in both compounds and map our observations onto a model wave function to describe the complex spin-orbital texture, which solidifies our understanding of the surface band structure by establishing the single-band nature of the most prominent states. Most importantly, our analysis reveals a new mechanism for reducing the magnetic gap of the topological surface states based on the orbital composition of the wave function.

Han, Xue [SLAC National Accelerator Laboratory (SL↗
DOE OSTI2025

Topography of Fermi arcs in 𝑡−PtBi 2 using high-resolution angle-resolved photoemission spectroscopy

Here, we use high-resolution angle-resolved photoemission spectroscopy (ARPES) and density functional theory (DFT) to investigate the electronic structure of trigonal phase PtBi 2 (𝑡 −PtBi 2 ), a proposed Weyl semimetal that is expected to exhibit topological Fermi arcs. Our ARPES data elucidates the topography of these objects and confirms their Fermi arc character. The arcs are formed by surface bands that have fairly flat bottoms located very close to the chemical potential ∼ 6–8 meV, before they merge with bulk bands at higher binding energy. Comparison of the ARPES data with DFT calculations shows good agreement about their location and topography. Data acquired at low temperatures does not show any signatures of superconductivity down to 3 K in terms of expected changes in dispersion due to formation of Bogoliubov quasiparticles or superconducting gap in the form of reliable shifts of peaks in energy distribution curves.

Fermi surface↗
DOE OSTI2020

Momentum-resolved above-threshold ionization of deuterated water

We present momentum-resolved coincidence measurements of strong-field single and double ionization of deuterated water (D 2 O) using intense few-cycle laser pulses. We measure the vector momentum of electrons and ions resulting from the laser-molecule interaction. This enables us to measure the photoelectron spectrum for electrons in coincidence with fragment ions having different momenta, which can be related to different final states of the cation and dication. The photoelectron spectra for different fragment ion momenta show striking differences, which can be interpreted in terms of the removal of electrons from different molecular orbitals, including the highest occupied molecular orbital (HOMO), as well as more deeply bound ones (e.g., HOMO-2). Here, we discuss our measurements in light of calculations which model the strong-field light matter interaction.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Experimental observation of polarization-resolved nonlinear Thomson scattering of elliptically polarized light

We report experimental results from a study of nonlinear Thomson scattering of elliptically polarized light. Polarization-resolved radiation patterns of the scattered light are measured as a function of the elliptical polarization state of the incident laser light. The relativistic electron trajectory in intense elliptically polarized fields leads to the formation of unique radiated polarization states, which are observed by our measurements and predicted by a theoretical model. The polarization of Thomson scattered light depends strongly on the intensity of the incident light due to nonlinearity. The results are relevant to high-field electrodynamics and to research and development of light sources with novel capabilities.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

All-electron, density-functional-based method for angle-resolved tunneling ionization in the adiabatic regime

Here we develop and test a method that integrates many-electron weak-field asymptotic theory (ME-WFAT) [O. I. Tolstikhin, L. B. Madsen, and T. Morishita, Phys. Rev. A 89, 013421 (2014)] in the integral representation (IR) into the density-functional-theory (DFT) framework. In particular, we present modifications of the integral formula in the IR ME-WFAT to incorporate the potential terms unique to DFT. By solving an adiabatic rate equation for the angle-resolved ionization yield in our DFT-based ME-WFAT method, we show that the results are in excellent agreement with those of real-time time-dependent density-functional-theory (TDDFT) simulations for NO, OCS, C⁢H 3 ⁢Br, and C⁢H 3 ⁢Cl interacting with one- and two-color laser fields with a fundamental wavelength of 800 nm. This agreement is significant because the WFAT calculations take only a small fraction of the time of full TDDFT calculations. These results suggest that in the wavelength region commonly used in strong-field experiments (800 nm and longer), our DFT-based WFAT treatment can be used to rapidly screen for the ionization properties of a large number of molecules as a function of alignment or orientation between the molecule and the strong field.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Improved Heralded Single-Photon Source with a Photon-Number-Resolving Superconducting Nanowire Detector

Deterministic generation of single photons is essential for many quantum information technologies. A bulk optical nonlinearity emitting a photon pair, where the measurement of one of the photons heralds the presence of the other, is commonly used with the caveat that the single-photon emission rate is constrained due to a trade-off between multiphoton events and pair emission rate. Using an efficient and low noise photon-number-resolving superconducting nanowire detector we herald, in real time, a single photon at telecommunication wavelength. We perform a second-order photon correlation g 2 ( 0 ) measurement of the signal mode conditioned on the measured photon number of the idler mode for various pump powers and demonstrate an improvement of a heralded single-photon source. We develop an analytical model using a phase-space formalism that encompasses all multiphoton effects and relevant imperfections, such as loss and multiple Schmidt modes. We perform a maximum-likelihood fit to test the agreement of the model to the data and extract the best-fit mean photon number μ of the pair source for each pump power. A maximum reduction of 0.118 ± 0.012 in the photon g 2 ( 0 ) correlation function at μ = 0.327 ± 0.007 is obtained, indicating a strong suppression of multiphoton emissions. For a fixed g 2 ( 0 ) = 7 × 10 − 3 , we increase the single pair generation probability by 25%. Our experiment, built using fiber-coupled and off-the-shelf components, delineates a path to engineering ideal sources of single photons.

Davis, Samantha I.↗
DOE OSTI2023

Time-Resolved Hanbury Brown–Twiss Interferometry of On-Chip Biphoton Frequency Combs Using Vernier Phase Modulation

Biphoton frequency combs (BFCs) are promising quantum sources for large-scale and high-dimensional quantum information and networking systems. In this context, the spectral purity of individual frequency bins will be critical for realizing quantum networking protocols like teleportation and entanglement swapping. Measurement of the temporal autocorrelation function of the unheralded signal or idler photons comprising the BFC is a key tool for characterizing their spectral purity and in turn verifying the utility of the biphoton state for networking protocols. Yet the experimentally obtainable precision for measuring BFC correlation functions is often severely limited by detector jitter. The fine temporal features in the correlation function—not only of practical value in quantum information, but also of fundamental interest in the study of quantum optics—are lost as a result. We propose a scheme to circumvent this challenge through electro-optic phase modulation, experimentally demonstrating time-resolved Hanbury Brown–Twiss characterization of BFCs generated from an integrated 40.5-GHz Si 3 N 4 microring, up to a 3×3-dimensional two-qutrit Hilbert space. Through slight detuning of the electro-optic drive frequency from the comb’s free spectral range, our approach leverages Vernier principles to magnify temporal features, which would otherwise be averaged out by detector jitter. We demonstrate our approach under both continuous-wave and pulsed-pumping regimes, finding excellent agreement with theory. In conclusion, our method reveals not only the collective statistics of the contributing frequency bins but also their temporal shapes—features lost in standard fully integrated autocorrelation measurements.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Coexistent Quantum Channel Characterization Using Spectrally Resolved Bayesian Quantum Process Tomography

The coexistence of quantum and classical signals over the same optical fiber with minimal degradation of the transmitted quantum information is critical for operating large-scale quantum networks over the existing communications infrastructure. In this work, we systematically characterize the quantum channel that results from simultaneously distributing approximate single-photon polarization-encoded qubits and classical light of varying intensities through fiber-optic channels of up to 15 km. Using spectrally resolved quantum process tomography with a Bayesian reconstruction method that we develop, we estimate the full quantum channel from experimental photon counting data, both with and without classical background. Furthermore, although we find the exact channel description to be a weak function of the pump polarization, we nevertheless show that the coexistent fiber-based quantum channel has high process fidelity with an ideal depolarizing channel when the noise is dominated by Raman scattering. These results provide a basis for the future development of quantum repeater designs and quantum error-correcting codes for real-world channels and inform models used in the analysis and simulation of quantum networks.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Angle-resolved photoemission spectroscopy study of the Möbius Kondo insulator candidate CeRhSb

The electronic structure of a Möbius Kondo insulator candidate of CeRhSb has been investigated by employing angle-resolved photoemission spectroscopy, density functional theory (DFT) band calculations, and dynamical mean-field theory (DMFT) band calculations. Fermi surfaces (FSs) and band structures are successfully measured for three orthogonal crystallographic directions. A sharp Ce 4f peak is observed at the Fermi level (E F ), and its temperature (T) evolution agrees with that of the Ce 4f Kondo resonance. The metallic FSs are obtained for all three different (100), (010), and (001) planes. The Ce 4f FSs are described properly by the unfolded DFT calculations considering the reduced Ce-only unit cell. The T dependence of Ce 4f states as well as the dispersive coherent Ce 4f bands are described well by the DMFT calculations and reveal the anisotropic c - f hybridization. The photon energy dependence of the Fermi-edge states in CeRhSb reveals the three-dimensional character, consistent with the bulk states dispersing to E F over a larger energy scale rather than the predicted Möbius topological surface states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Momentum-resolved lattice dynamics of parent and electron-doped Sr2IrO4

The mixing of orbital and spin character in the wavefunctions of the 5d iridates has led to predictions of strong couplings between their lattice, electronic and magnetic degrees of freedom. As well as realising a novel spin-orbit assisted Mott-insulating ground state, the perovskite iridate Sr 2 IrO 4 has strong similarities with the cuprate La 2 CuO 4 , which on doping hosts a charge density wave that appears intimately connected to high-temperature superconductivity. These phenomena can be sensitively probed through momentum-resolved measurements of the lattice dynamics, made possible by meV-resolution inelastic x-ray scattering. Here we report the rst such measurements for both parent and electron-doped Sr2IrO4. We nd that the low-energy phonon dispersions and intensities in both compounds are well described by the same non-magnetic DFT calculation. In the parent compound, no changes of the phonons upon magnetic ordering are discernible within the experimental resolution, and in the doped compound no anomalies are apparent due to charge density waves. These measurements extend our knowledge of the lattice properties of (Sr 1-x La x ) 2 IrO 4 , and constrain the couplings of the phonons to magnetic and charge order.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Polarization-resolved Raman spectroscopy of α – RuCl 3 and evidence of room-temperature two-dimensional magnetic scattering

Polarization-resolved Raman spectroscopy was performed and analyzed from large, high-quality, monodomain single crystal of α–RuCl 3 , a proximate Kitaev quantum spin liquid. Spectra were collected with laser polarizations parallel and perpendicular to the honeycomb plane. Pairs of nearly degenerate phonons were discovered and show either a fourfold or twofold polarization angle dependence in their Raman intensity, thereby providing evidence to definitively assign the bulk crystal point group as C 2h . The low-frequency continuum that is often attributed to scattering from pairs of Majorana fermions was also examined and found to disappear when the laser excitation and scattered photon polarizations were perpendicular to the honeycomb plane. This disappearance, along with the behavior of the phonon spectrum in the same polarization configuration, strongly suggests that the scattering continuum is two-dimensional. Here, we argue that this scattering continuum originates from the Kitaev magnetic interactions that survives up to room temperature, a scale larger than the bare Kitaev exchange energy of approximately 50 K.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗