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All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Pion-photon reactions and chiral dynamics in Primakoff processes at COMPASS

With the COMPASS experiment at CERN, pion-photon reactions are investigated via the Primakoff effect, implying that high-energetic pions react with the quasi-real photon field surrounding the target nuclei. The production of a single hard photon in such a pion scattering at lowest momentum transfer to the nucleus is related to pion Compton scattering. From the measured cross-section shape, the pion polarisability is determined. The COMPASS measurement is in contradiction to the earlier dedicated measurements, and rather in agreement with the theoretical expectation from chiral perturbation theory. In the same data taking, reactions with neutral and charged pions in the final state are measured and analyzed. At low energy in the pion-photon centre-of-momentum system, these reactions are governed by chiral dynamics and contain information relevant for chiral perturbation theory. At higher energies, resonances are produced and their radiative coupling is investigated.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

GPU simulation of nonlinear propagation of dual band ultrasound pulse complexes

In a new method of ultrasound imaging, called SURF imaging, dual band pulse complexes composed of overlapping low frequency (LF) and high frequency (HF) pulses are transmitted, where the frequency ratio LF:HF ∼ 1 : 20, and the relative bandwidth of both pulses are ∼ 50 − 70%. The LF pulse length is hence ∼ 20 times the HF pulse length. The LF pulse is used to nonlinearly manipulate the material elasticity observed by the co-propagating HF pulse. This produces nonlinear interaction effects that give more information on the propagation of the pulse complex. Due to the large difference in frequency and pulse length between the LF and the HF pulses, we have developed a dual level simulation where the LF pulse propagation is first simulated independent of the HF pulse, using a temporal sampling frequency matched to the LF pulse. A separate equation for the HF pulse is developed, where the the presimulated LF pulse modifies the propagation velocity. The equations are adapted to parallel processing in a GPU, where nonlinear simulations of a typical HF beam of 10 MHz down to 40 mm is done in ∼ 2 secs in a standard GPU. This simulation is hence very useful for studying the manipulation effect of the LF pulse on the HF pulse.

42 ENGINEERING↗
DOE OSTI2018

{ital N}* Structure and Strong QCD

In attempting to match QCD with Nature, it is necessary to confront the many complexities of strong, nonlinear dynamics in relativistic quantum field theory, e.g. the loss of particle number conservation, the frame and scale dependence of the explanations and interpretations of observable processes, and the evolving character of the relevant degrees-of-freedom. The peculiarities of QCD ensure that it is also the only known fundamental theory with the capacity to sustain massless elementary degrees-of-freedom, gluons and quarks; and yet gluons and quarks are predicted to acquire mass dynamically so that the only massless systems in QCD are its composite Nambu-Goldstone bosons. All other everyday bound states possess nuclear-size masses, far in excess of anything that can directly be tied to the Higgs boson. These observations highlight fundamental questions within the Standard Model: what is the source of the mass for the vast bulk of visible matter in the Universe, how is its appearance connected with confinement; how is this mass distributed within hadrons and does the distribution differ from one hadron to another? This contribution sketches insights drawn using modern methods for the continuum bound-state problem in QCD, and how they have been informed by empirical information on the hadron spectrum and nucleon-to-resonance transition form factors.

Roberts, Craig D.↗
DOE OSTI2018

Wave Diagnostics and Forcing

Physical possibilities of remote diagnostics and manipulation with the state of the propagation medium by the methods of wave tomosynthesis are considered. This refers to the electromagnetic and acoustic waves as well as waves of other nature. Important are multi-position measurements with retention of phase information at each point of the medium that allows the technology of synthesizing a wide aperture with focusing to be implemented. Processing of wave projections of hidden objects makes it possible to restore their three-dimensional images. In this way, the effect of multiple wave re-reflections is reduced. In addition, the tomographic approach allows one to manipulate with the properties of the media being sounded. Thus, an increase in the radiation power at a chosen focusing point causes hyperthermia that can be used, for example, to treat oncological diseases. And creation of a minimum field and a preset phase distribution in certain regions of the medium opens the possibility of control over the motion of microparticles being trapped. The last circumstance is important, for example, for targeted delivery of medical preparations in medicine.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Robotic reconnaissance platform. I. Spectroscopic instruments with rangefinders

In this paper, basic principles of the design and implementation of a portable, multi-functional scientific instrument, operating from a robotic reconnaissance mobile platform are discussed. The current version of the instrument includes a multi-gas laser sensor, multi-functional spectrometer, isotopes identifier, cameras, and rangefinder. An additional set of sensors monitors temperature, pressure, humidity, and background radiation. All components are installed on a mini-robotic platform, which provides data acquisition, processing, and transmittance. The design focuses on the development of calibration-free, reliable, low power-consumption devices. To create a highly survivable, accurate, and reliable instrument, a concept of an inhomogeneous sensory network has been developed. Such a network combines non-identical sensors and provides cross-use of information received from different sensors to describe environmental conditions, to choose appropriate algorithms of data processing, and to achieve high accuracy gas-concentration measurements. The system uses the same lasers to operate different optical devices such as sensors, rangefinders, spectrometers, and isotopes identifiers. Among the innovative elements described in this paper, are a calibration-free, laser multi-gas sensor with range-finding option; a high signal/noise ratio transmittance spectrometer; a single-frequency laser with nano-selector; and low repetition-rate femtosecond fiber lasers operating in near- and middle- infrared spectral ranges. New detailed analyses of absorption spectroscopy theoretical approximations made it possible to achieve high-accuracy gas-concentration measurements with miniature optical sensors.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Radio pulsar death lines to SGRs/AXPs and white dwarfs pulsars

Recently, an alternative model based on white dwarfs pulsars has been proposed to explain a class of pulsars known as Soft Gamma Repeaters (SGR) and Anomalus X-Ray Pulsars (AXP) [1], usually named as magnetars. In this model, the magnetized white dwarfs can have surface magnetic field B ∼ 10{sup 7} − 10{sup 10} G and rotate very fast with angular frequencies Ω ∼ 1 rad/s, allowing them to produce large electromagnetic (EM) potentials and generate electron-positron pairs. These EM potentials are comparable with the ones of neutron star pulsars with strong magnetic fields and even larger. In this study we consider two possible processes associated with the particle acceleration, both of them are common used to explain radio emission in neutron star pulsars: in the first process the pair production happens near to the star polar caps, i.e. inside of the light cylinder where magnetic field lines are closed; in the second one the creation of pair happens in the outer magnetosphere, i.e. far away of the star surface where magnetic field lines are open [2]. The analysis of the possibility of radio emission were done for 23 SGRs/AXPs of the McGill Online Magnetar Catalog [3] that contains the current information available on these sources. The results of this work show that the model where the particles production occur in the outer magnetosphere emission “o2” is the process compatible with the astronomical observations of absence of radio emission for almost all SGRs/AXPs when these sources are understood as white dwarf pulsars. Our work is a first attempted to find an explanation for the puzzle why for almost all the SGRs/AXPs was expected radio emission, but it was observed in only four of them. These four sources, as it was suggested recently [4], seem to belong to an high magnetic field neutron star pulsar category, different from all the others SGRs/AXPs that our work indicate to belong to a new class of white dwarf pulsars, very fast and magnetized.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Atomic Force Microscope Active Optical Probe for Single-Molecule Imaging and Time-Resolved Optical Spectroscopy (DOE SBIR Phase II/IIA Final Report)

Actoprobe LLC reports on the results of its DOE SBIR Phase II/IIA project on the development of Atomic Force Microscope Active Optical Probe for Single-Molecule Imaging and Time-Resolved Optical Spectroscopy. While chemistry science and technology greatly benefit from Atomic Force Microscopy in surface characterization, time-resolved chemical imaging on the single-molecule level lags far behind. Current scanning probe microscopy only obtains information about mechanical but not optical/chemical properties. To address this problem, the Actoprobe LLC research team has proposed a novel class of Atomic Force Microscopy probes, Ultra-Fast Pulsed Active Atomic Force Microscopy Optical Probes (UFP AAOPs), that will allow ultrafast time-resolved optical and chemical imaging at the nanoscale. As envisioned, these unique optical probes will perform the functions of conventional Atomic Force Microscopy probes and, in addition, will simultaneously provide chemical information about molecular scale interactions. This innovation is accomplished by integrating an ultrafast pulsed Quantum Dot laser source into an Atomic Force Microscopy probe. This report describes our progress with the fabrication of an ultrafast micrometer-size semiconductor laser, based on “artificial atoms” - Quantum Dots, integrated with an Atomic Force Microscopy probe. In this Phase II/IIA project, we have demonstrated the feasibility of the UFP AAOP concept by fabricating a first prototype of the UFP AAOP. The excellent performance of the probe has been proven in terms of AFM and optical spatial resolution through rigorous tests. The UFP AAOP provides pulses with less than 4 ps duration and higher than 11 GHz repetition rate, and spatial resolution better than 300 nm at 1240 nm wavelength. Technically, it is possible to reduce the pulse width to less than 1 ps and to improve lateral resolution to ~ 0.5 nm, which implies the potential capability for the probe to characterize chemical compounds with single-molecule resolution. The UFP AAOP fabrication procedure has been developed for wafer-scale production of multiple devices, with the yield of the process estimated to be lower than 1% with the limited fabrication capabilities and equipment available for use in the research project. However, using high-volume production tools and special GaAs processing equipment, the yield can be significantly improved, theoretically to ~ 50%. Finally, economic feasibility and scale-up manufacturing potential were analyzed for UFP AAOP and found to be very promising. In summary, the Actoprobe team has successfully demonstrated the feasibility of the UFP AAOP concept.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Several Levels of Theory for Description of Isotope Effects in Ozone: Symmetry Effect and Mass Effect

The essential components of theory for the description of isotope effects in recombination reaction that forms ozone are presented, including the introduction of three reaction pathways for symmetric and asymmetric isotopomers, a brief review of relevant experimental data for singly- and doubly substituted isotopologues, the definitions of ζ-effect and η-effect, and the introduction of isotopic enrichment δ. Two levels of theory are developed to elucidate the role of molecular symmetry, atomic masses, vibrational zero-point energies, and rotational excitations in the recombination process. Here, the issue of symmetry is not trivial, since the important factors, such as 1/2 and 2, appear in seven different places in the formalism. It is demonstrated that if all these effects are taken into account properly, then no anomalous isotope effects emerge. At the next level of theory, a model is considered in which one scattering resonance (sitting right at the top of centrifugal barrier) is introduced per ro-vibrational channel. It is found that this approach is equivalent to statistical treatment with partition functions at the transition state. Accurate calculations using hyper-spherical coordinates show that no isotope effects come from difference in the number of states. In contrast, differences in vibrational and rotational energies lead to significant isotope effects. However, those effects appear to be local, found for the rather extreme values of rotational quantum numbers. They largely cancel when rate coefficients are computed for the thermal distribution of rotational excitations. Although large isotope effects (observed in experiments) are not reproduced here, this level of theory can be used as a foundation for more detailed computational treatment, with accurate information about resonance energies and lifetimes computed and included.

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

Simple nonparametric reconstruction of parton distributions from limited Fourier information

Some calculations of parton distributions from first principles only give access to a limited range of Fourier modes of the function to reconstruct. We present a physically motivated procedure to regularize the inverse integral problem using a Gaussian process as a Bayesian prior. We propose to fix the hyperparameters of the prior in a meaningful physical fashion, offering a simple implementation, great numerical efficiency, and allowing us to understand and keep control easily of the uncertainty of the reconstruction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Quantum Algorithm for High Energy Physics Simulations

Simulating quantum field theories is a flagship application of quantum computing. However, calculating experimentally relevant high energy scattering amplitudes entirely on a quantum computer is prohibitively difficult. It is well known that such high energy scattering processes can be factored into pieces that can be computed using well established perturbative techniques, and pieces which currently have to be simulated using classical Markov chain algorithms. These classical Markov chain simulation approaches work well to capture many of the salient features, but cannot capture all quantum effects. To exploit quantum resources in the most efficient way, we introduce a new paradigm for quantum algorithms in field theories. This approach uses quantum computers only for those parts of the problem which are not computable using existing techniques. In particular, we develop a polynomial time quantum final state shower that accurately models the effects of intermediate spin states similar to those present in high energy electroweak showers with a global evolution variable. The algorithm is explicitly demonstrated for a simplified quantum field theory on a quantum computer.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2013

Current status and prospects for development of thermometry

The paper deals with results of an analysis carried out at the VNIIM with the purpose to ascertain the current status of thermometry as well as to make an attempt to determine a line of development of this field of measurements in future. The analysis was based on a survey of 150 industrial enterprises and scientific organizations. The results of the survey showed that during two last decades the accuracy of measuring instruments used in science and industry was increased almost tenfold. However, advances in the improvement of temperature measuring instruments were achieved not owing to new principles of designing thermometers, but due to rapid development of electronics, which allowed to solve the problem of accurate measurements of resistance and electromotive force and automatize measurement information processing. In most cases the contemporary measuring instruments perfectly meet the requirements to the measurement accuracy claimed by the enterprises surveyed and are provided with a necessary metrological assurance. Although there is a general understanding of the necessity to use the thermodynamic scale rather than the conditional one, we have no objective evidence with regard to how close we have to bring the international scale used in our everyday practice to the thermodynamic scale and what will be a benefit for development of science and industry. Increasing the accuracy of national standards does not affect, as a rule, the accuracy of temperature measurements in industry and scientific research since the main contribution to a total measurement error is made by components caused by an improper measurement procedure.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2019

Experimental observation of chiral phonons in monolayer WSe2

Copyright © 2019 SPIE. Chirality characterizes an object that is not identical to its mirror image. In condensed matter physics, Fermions have been demonstrated to obtain chirality through structural and time-reversal symmetry breaking. These systems display unconventional electronic transport phenomena such as the quantum Hall effect and Weyl semimetals. However, for bosonic collective excitations in atomic lattices, chirality was only theoretically predicted and has never been observed. We experimentally show that phonons can exhibit intrinsic chirality in monolayer tungsten diselenide, whose lattice breaks the inversion symmetry and enables inequivalent electronic K and -K valley states. The time-reversal symmetry is also broken when we selectively excite the valley polarized holes by circularly polarized light. Brillouin-zone-boundary phonons are then optically created by the indirect infrared absorption through the hole-phonon interactions. The unidirectional intervalley transfer of holes ensures that only the phonon modes in one valley are excited. We found that such photons are chiral through the transient infrared circular dichroism, which proves the valley phonons responsible to the indirect absorption has non-zero pseudo-angular momentum. From the spectrum we further deduce the energy transferred to the phonons that agrees with both the first principle calculation and the double-resonance Raman spectroscopy. The chiral phonons have significant implications for electron-phonon coupling in solids, lattice-driven topological states, and energy efficient information processing.

Zhu, Hanyu↗
DOE OSTI2014

Information transmission in bosonic memory channels using Gaussian matrix-product states as near-optimal symbols

We seek for a realistic implementation of multimode Gaussian entangled states that can realize the optimal encoding for quantum bosonic Gaussian channels with memory. For a Gaussian channel with classical additive Markovian correlated noise and a lossy channel with non-Markovian correlated noise, we demonstrate the usefulness using Gaussian matrix-product states (GMPS). These states can be generated sequentially, and may, in principle, approximate well any Gaussian state. We show that we can achieve up to 99.9% of the classical Gaussian capacity with GMPS requiring squeezing parameters that are reachable with current technology. This may offer a way towards an experimental realization.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Ta Based Damascene Resonators

Transmon qubits have become a leading technology in quantum information science (QIS), with fabrication techniques widely accessible. Historically, devices were predominantly made from aluminum (Al) and niobium (Nb), but state-of-the-art transmons now use tantalum (Ta) achieving coherence times up to and exceeding 0.5 milliseconds [1-3]. The differentiation in performance between Ta and Nb-based devices is attributed to the surface oxidation states affecting Two-Level-System (TLS) noise. One approach to quickly evaluating material and device performance consists of fabricating only the readout resonator of a qubit and evaluating the quality factor which is the strategy employed in this project. Our research focuses on Ta coplanar waveguide (CPW) resonators fabricated using a damascene technique producing pristine metal structures within silicon substrates. This approach increases the dielectric substrate's participation ratio while keeping device edges oxide-free due to entrenchment. This collaborative effort, involving Pacific Northwest National Laboratory (PNNL), NY CREATES/SUNY Poly, and Brookhaven National Laboratory (BNL), has resulted in resonators with Q factors as high as 104 at low power. Ongoing studies aim to further understand and improve device performance by systematic analysis of oxygen trapped between device layers during processing. This research showcases the potential for significant improvements in superconducting qubit performance via the damascene process, heralding new possibilities for the advancement of scalable QIS technology.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2019

Multireference Ab Initio Studies of Magnetic Properties of Terbium-Based Single-Molecule Magnets

Here, we explore how different chemical environments influence magnetic properties of terbium(III) (Tb)-based single-molecule magnets (SMMs), using first-principles relativistic multireference methods. Recent experiments showed that Tb-based SMMs can have exceptionally large magnetic anisotropy and that they can be used for experimental realization of quantum information applications, with a judicious choice of chemical environment. Here, we perform complete active space self-consistent field calculations including relativistic spin–orbit interaction for representative Tb-based SMMs such as TbPc 2 and TbPcNc in three charge states. We calculate the low-energy electronic structure from which we compute the Tb crystal-field (CF) parameters and construct an effective pseudospin Hamiltonian. Our calculations show that the ligand type and fine points of molecular geometry do not affect the gap between the ground-state and first-excited doublets, whereas the latter varies weakly with oxidation number. On the other hand, higher-energy levels have a strong dependence on all these characteristics. For neutral TbPc 2 and TbPcNc molecules, the Tb magnetic moment and ligand spin are parallel to each other and the coupling strength between them does not depend much on the ligand type and details of the atomic structure. However, ligand distortion and molecular symmetry play a crucial role in transverse CF parameters which lead to tunnel splitting. The tunnel splitting induces quantum tunneling of magnetization by itself or by combining with other processes. Our results provide insights into the mechanisms of magnetization relaxation in the representative Tb-based SMMs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Time-Resolved Optical Pump-Resonant X-ray Probe Spectroscopy of 4-Thiouracil: A Simulation Study

We theoretically monitor the photoinduced ππ* → nπ* internal conversion process in 4-thiouracil (4TU), triggered by an optical pump. The element-sensitive spectroscopic signatures are recorded by a resonant X-ray probe tuned to the sulfur, oxygen, or nitrogen K-edge. We employ high-level electronic structure methods optimized for core-excited electronic structure calculation combined with quantum nuclear wavepacket dynamics computed on two relevant nuclear modes, fully accounting for their quantum nature of nuclear motions. We critically discuss the capabilities and limitations of the resonant technique. For sulfur and nitrogen, we document a pre-edge spectral window free from ground-state background and rich with ππ* and nπ* absorption features. The lowest sulfur K-edge shows strong absorption for both ππ* and nπ*. In the lowest nitrogen K-edge window, we resolve a state-specific fingerprint of the ππ* and an approximate timing of the conical intersection via its depletion. A spectral signature of the nπ* transition, not accessible by UV–vis spectroscopy, is identified. The oxygen K-edge is not sensitive to molecular deformations and gives steady transient absorption features without spectral dynamics. Here, the ππ*/nπ* coherence information is masked by more intense contributions from populations. Altogether, element-specific time-resolved resonant X-ray spectroscopy provides a detailed picture of the electronic excited-state dynamics and therefore a sensitive window into the photophysics of thiobases.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Emergent Spin Dynamics Enabled by Lattice Interactions in a Bicomponent Artificial Spin Ice

Artificial spin ice (ASI) are arrays of nanoscaled magnets that can serve both as models for frustration in atomic spin ice as well as for exploring new spin-wave-based strategies to transmit, process, and store information. Here, we exploit the intricate interplay of the magnetization dynamics of two dissimilar ferromagnetic metals arranged on complimentary lattice sites in a square ASI to modulate the spin-wave properties effectively. We show that the interaction between the two sublattices results in unique spectra attributed to each sublattice, and we observe inter- and intra-lattice dynamics facilitated by the distinct magnetization properties of the two materials. The dynamic properties are systematically studied by angular-dependent broadband ferromagnetic resonance and confirmed by micromagnetic simulations. Here, we show that combining materials with dissimilar magnetic properties enables the realization of a wide range of two-dimensional structures, potentially opening the door to new concepts in nanomagnonics.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Scaling Laws of Exciton Recombination Kinetics in Low Dimensional Halide Perovskite Nanostructures

Carrier recombination is a crucial process governing the optical properties of a semiconductor. Although various theoretical approaches have been utilized to describe carrier behaviors, a quantitative understanding of the impact of defects and interfaces in low dimensional semiconductor systems is still elusive. Here, we develop a model system consisting of chemically tunable, highly luminescent halide perovskite nanocrystals to illustrate the role of carrier diffusion and material dimensionality on the carrier recombination kinetics and luminescence efficiency. Our advanced synthetic methods provide a well-controlled colloidal system consisting of nanocrystals with different aspect ratios, halide compositions, and surface conditions. Using this system, we reveal the scaling laws of photoluminescence quantum yield and radiative lifetime with respect to the aspect ratio of nanocrystals. The scaling laws derived herein are not only a phenomenological observation but proved a powerful tool disentangling the carrier dynamics of microscopic systems in a quantitative and interpretable manner. The investigation of our model system and theoretical formulation bring to light the dimensionality, as a hidden constraint on carrier dynamics, and identify the diffusion length as an important parameter that distinguishes nanoscale and macroscale carrier behaviors. Furthermore, the conceptual distinction in carrier dynamics in different dimensionality regimes informs new design rules for optical devices where complex microstructures are involved.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗