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DOE OSTI2024

Capturing many-body correlation effects with quantum and classical computing

Theoretical descriptions of excited states of molecular systems in high-energy regimes are crucial for supporting and driving many experimental efforts at light source facilities. However, capturing their complicated correlation effects requires formalisms that provide a hierarchical infrastructure of approximations. These approximations lead to an increased overhead in classical computing methods and, therefore, decisions regarding the ranking of approximations and the quality of results must be made on purely numerical grounds. The emergence of quantum computing methods has the potential to change this situation. Here, in this study, we demonstrate the efficiency of the quantum phase estimator (QPE) in identifying core-level states relevant to x-ray photoelectron spectroscopy. We compare and validate the QPE predictions with exact diagonalization and real-time equation-of-motion coupled-cluster formulations, which are some of the most accurate methods for states dominated by collective correlation effects.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2023

Complete the first phase of the comprehensive characterization of repair welding performed on irradiated Ni alloy 182

This report describes the research activities on post-weld evaluation and characterization of the quality and properties of welds made on the first phase of repair welding campaign on irradiated Ni alloy 182. The equipment and capabilities of the campaign were developed jointly by the U.S. Department of Energy, Office of Nuclear Energy, Light Water Reactor Sustainability Program, the Electric Power Research Institute, Long Term Operations Program (and the Welding and Repair Technology Center), and Oak Ridge National Laboratory. Irradiated nickel alloy 182 with doped boron ranging from 5 wppm to 15 wppm, were laser welded in the hot cell. The weld samples were cross-sectioned and characterized. The significant, on-going effort to weld irradiated alloys with high helium concentrations and comprehensively analyze the results will eventually yield validated repair techniques and guidelines for use by the nuclear industry in extending the operational lifetimes of nuclear power plants.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS1976

Aerosal studies

Various methods of measuring aerosols were studied in terms of the best methods to use, the instruments or techniques actually employed, and those techniques applied in field measurements on air quality as influenced by rocket launch effluents, and in an urban environment. Further studies were initiated on the remote sensing of aerosols by satellites and the influence of aerosols on visibility. The characterization of aerosols by measurement of scattered light was studied on Mie theory calculations.

Harris, F. S., Jr.↗

NASA NTRS1987

Coronagraph for astronomical imaging and spectrophotometry

A coronagraph designed to minimize scattered light in astronomical observations caused by the structure of the primary mirror, secondary mirror, and secondary support structure of a Cassegrainian telescope is described. Direct (1:1) and reducing (2.7:1) imaging of astronomical fields are possible. High-quality images are produced. The coronagraph can be used with either a two-dimensional charge-coupled device or photographic film camera. The addition of transmission dispersing optics converts the coronagraph into a low-resolution spectrograph. The instrument is modular and portable for transport to different observatories.

Vilas, Faith↗

NASA NTRS1989

Efficiency measurements of reflection gratings in the 100-300-A band

Zero-order and first-order efficiencies of plane diffraction grazings over the 100-300-A band have been measured using the NRL beamline facility at the National Synchrotron Light Source. Measurements were taken at grating angles of 5, 10, and 15 deg, and the incident radiation was polarized primarily in the transverse magnetic mode. Four (three laminar, one blazed) of the gratings were ion etched in high quality quartz blanks, overcoated with 200 A of gold. A fifth (blazed) grating was ruled in gold. The line densities are 1000, 2000, and 3600 grooves/mm for those with laminar profiles. Both blazed gratings have a blaze angle of 8 deg and line densities of 3600 grooves/mm. Measured first-order efficiencies up to 15 percent were obtained for the laminar gratings and up to 8 percent was obtained for the ion-etched blazed grating. Much lower efficiencies (not greater than 2 percent) were measured for the ruled grating. A computer program was written to calculate grating efficiencies using a full electromagnetic model. Measured efficiencies of the ion-etched gratings agree well with predicted values, but the measured first-order efficiency of the ruled grating is much lower than predicted.

Meekins, John F.↗

NASA NTRS1996

Adaptive Optics For Imaging Bright Objects Next To Dim Ones

Adaptive optics used in imaging optical systems, according to proposal, to enhance high-dynamic-range images (images of bright objects next to dim objects). Designed to alter wavefronts to correct for effects of scattering of light from small bumps on imaging optics. Original intended application of concept in advanced camera installed on Hubble Space Telescope for imaging of such phenomena as large planets near stars other than Sun. Also applicable to other high-quality telescopes and cameras.

Shao, Michael↗

NASA NTRS1994

Interstellar Ice and Dust: The Feedstock of the Solar System

Studying the chemical and isotopic composition of interstellar ice and dust provides insight into the composition and chemical history of the solid bodies in the solar nebula and the nature of the material subsequently brought into the inner part of the solar system by comets and meteorites. It is now possible to probe the composition of these microscopic interstellar particles (some hundreds of light years away), thanks to substantial progress in two areas: astronomical spectroscopic techniques in the middle-infrared, the spectral region most diagnostic of composition; and laboratory simulations which realistically reproduce the critical conditions in various interstellar environments. High quality infrared spectra of many different astronomical sources, some associated with dark molecular clouds, and others in the diffuse interstellar medium (DISM) are now available. What comparisons of these spectra with laboratory spectra tell us about the complex organic components of these materials is the subject of this talk. Most interstellar material is concentrated in large molecular clouds where simple molecules are formed by gas phase and dust grain surface reactions. Gaseous species (except H2) striking the cold (10K) dust will stick, forming an icy grain mantle. This accretion, coupled with energetic particle bombardment and UV photolysis, will produce a complex chemical mixture containing volatile, non-volatile, and isotopically fractionated species. One can compare spectra of the diffuse and dense interstellar medium with the spectra of analogs produced in the laboratory under conditions which mimic those in these different environments. In this way one can determine the composition and abundances of the major constituents present and place general constraints on the types and relative abundances of organics coating the grains. Ices in dense clouds contain H2O, CH3OH, CO, perhaps some NH3 and H2CO, as well as nitriles and ketones or esters. There is some evidence that the later, more complex species, are also present on the grains in the DISM. The evidence for these materials, in addition to carbon rich materials such as amorphous carbon, microdiamonds, and polycyclic aromatic hydrocarbons will be reviewed and the possible connection with meteoritic organics will be discussed.

Allamandola, L. J.↗

NASA NTRS1995

Astronomical Problems and Laboratory Solutions

Studying the chemical and isotopic composition of interstellar ice and dust provides insight into the composition and chemical history of the solid bodies in the solar nebula and the nature of the material subsequently brought into the inner part of the solar system by comets and meteorites. It is now possible to probe the composition of these microscopic interstellar particles (some hundreds of light years away), thanks to substantial progress in two areas: astronomical spectroscopic techniques in the middle-infrared, the spectral region most diagnostic of composition; and laboratory simulations which realistically reproduce the critical conditions in various interstellar environments. High quality infrared spectra of many different astronomical sources, some associated with dark molecular clouds, and others in the diffuse interstellar medium (DISM) are now available. What comparisons of these spectra with laboratory spectra tell us about the complex organic components of these materials is the subject of this talk. Most interstellar material is concentrated in large molecular clouds where simple molecules are formed by gas phase and dust grain surface reactions. Gaseous species (except H2) striking the cold (10K) dust will stick, forming an icy grain mantle. This accretion, coupled with energetic particle bombardment and UV photolysis, will produce a complex chemical mixture containing volatile, non-volatile, and isotopically fractionated species. One can compare spectra of the diffuse and dense interstellar medium with the spectra of analogs produced in the laboratory under conditions which mimic those in these different environments. In this way one can determine the composition and abundances of the major constituents present and place general constraints on the types and relative abundances of organics coating the grains. Ices in dense clouds contain H2O, CH3OH, CO, perhaps some NH3 and H2CO, as well as nitriles and ketones or esters. there is some evidence that the later, more complex species, are also present on the grains in the DISM. The evidence for these materials, in addition to carbon rich materials such as amorphous carbon, microdiamonds, and polycyclic aromatic hydrocarbons will be reviewed and the possible connection with meteoritic organics will be discussed.

Allamandola, L. J.↗

NASA NTRS2004

Tethered Formation Configurations: Meeting the Scientific Objectives of Large Aperture and Interferometric Science

With the success of the Hubble Space Telescope, it has become apparent that new frontiers of science and discovery are made every time an improvement in imaging resolution is made. For the HST working primarily in the visible and near-visible spectrum, this meant designing, building and launching a primary mirror approximately three meters in diameter. Conventional thinking tells us that accomplishing a comparable improvement in resolution at longer wavelengths for Earth and Space Science applications requires a corresponding increase in the size of the primary mirror. For wavelengths in the sub-millimeter range, a very large telescope with an effective aperture in excess of one kilometer in diameter would be needed to obtain high quality angular resolution. Realistically a single aperture this large is practically impossible. Fortunately such large apertures can be constructed synthetically. Possibly as few as three 3 - 4 meter diameter mirrors flying in precision formation could be used to collect light at these longer wavelengths permitting not only very large virtual aperture science to be carried out, but high-resolution interferometry as well. To ensure the longest possible mission duration, a system of tethered spacecraft will be needed to mitigate the need for a great deal of propellant. A spin-stabilized, tethered formation will likely meet these requirements. Several configurations have been proposed which possibly meet the needs of the Space Science community. This paper discusses two of them, weighing the relative pros and cons of each concept. The ultimate goal being to settle on a configuration which combines the best features of structure, tethers and formation flying to meet the ambitious requirements necessary to make future large synthetic aperture and interferometric science missions successful.

Farley, Rodger E.↗

NASA NTRSDate not supplied

Synthesis Analysis of Mulit-Dimensional Ozone Lidar Measurements in Coastal Environments Toward Improving Ozone Simulation

Large surface ozone variations are frequently observed in coastal regions which makes the modeling of air quality in these regions challenging. The ability to properly model coastal regions relies heavily on the proper detailed observations. There have been three air quality studies (over Chesapeake Bay and the Long Island Sound) that focused on thorough measurements in these complex coastal regions; OWLETS 1 & 2 and LISTOS. Over the course of the campaigns, there were surface ozone observations taken from LIDAR (LIght Detection And Ranging) instruments for a total of 89 days at a high temporal rate. We developed a clustering method that characterizes the multiple timestamps of measurements into a range of ozone events that are specific to these coastal regions. We simulated coastal ozone for these cluster groups using WRF-GC and WRF-Chem to identify gaps within the model. Using the characterized ozone clusters, we were able to identify multiple coastal mechanisms that led to incorrect model simulations.

Claudia Bernier↗

NASA NTRS2022

An Examination of the Recent Stability of Ozonesonde Global Network Data

The recent Assessment of Standard Operating Procedures for OzoneSondes (ASOPOS 2.0; WMO/GAW Report #268) addressed questions of homogeneity and long-term stability in global electrochemical concentration cell (ECC) ozone sounding network time series. Among its recommendations was adoption of a standard for evaluating data quality in ozonesonde time series. Total column ozone (TCO) derived from the sondes compared to TCO from Aura’s Ozone Monitoring Instrument (OMI) is a primary quality indicator. Comparisons of sonde ozone with Aura’s Microwave Limb Sounder (MLS) are used to assess the stability of stratospheric ozone. This paper provides a comprehensive examination of global ozonesonde network data stability and accuracy since 2004 in light of the sudden post-2013 TCO “dropoff” of ~3-4% that was reported previously at select stations (Stauffer et al., 2020). Comparisons with Aura OMI TCO averaged across the network of 60 stations are stable within about ±2% over the past 18 years. Sonde TCO has similar stability compared to three other TCO satellite instruments, and the stratospheric ozone measurements average to within ±5% of MLS from 50 to 10 hPa. Thus, sonde data are reliable for trends, but with a caveat applied for a subset of dropoff stations in the tropics and subtropics. The dropoff is associated with only one of two major ECC instrument types. A detailed examination of ECC serial numbers pinpoints the timing of the dropoff. However, we find that overall, ozonesonde data are stable and accurate compared to independent measurements over the past two decades.

Ryan M. Stauffer↗

NASA NTRS1989

Helicopter flights with night-vision goggles: Human factors aspects

Night-vision goggles (NVGs) and, in particular, the advanced, helmet-mounted Aviators Night-Vision-Imaging System (ANVIS) allows helicopter pilots to perform low-level flight at night. It consists of light intensifier tubes which amplify low-intensity ambient illumination (star and moon light) and an optical system which together produce a bright image of the scene. However, these NVGs do not turn night into day, and, while they may often provide significant advantages over unaided night flight, they may also result in visual fatigue, high workload, and safety hazards. These problems reflect both system limitations and human-factors issues. A brief description of the technical characteristics of NVGs and of human night-vision capabilities is followed by a description and analysis of specific perceptual problems which occur with the use of NVGs in flight. Some of the issues addressed include: limitations imposed by a restricted field of view; problems related to binocular rivalry; the consequences of inappropriate focusing of the eye; the effects of ambient illumination levels and of various types of terrain on image quality; difficulties in distance and slope estimation; effects of dazzling; and visual fatigue and superimposed symbology. These issues are described and analyzed in terms of their possible consequences on helicopter pilot performance. The additional influence of individual differences among pilots is emphasized. Thermal imaging systems (forward looking infrared (FLIR)) are described briefly and compared to light intensifier systems (NVGs). Many of the phenomena which are described are not readily understood. More research is required to better understand the human-factors problems created by the use of NVGs and other night-vision aids, to enhance system design, and to improve training methods and simulation techniques.

Brickner, Michael S.↗

DOE OSTI2023

Generative adversarial networks for scintillation signal simulation in EXO-200

Generative Adversarial Networks trained on samples of simulated or actual events have been proposed as a way of generating large simulated datasets at a reduced computational cost. In this work, a novel approach to perform the simulation of photodetector signals from the time projection chamber of the EXO-200 experiment is demonstrated. The method is based on a Wasserstein Generative Adversarial Network — a deep learning technique allowing for implicit non-parametric estimation of the population distribution for a given set of objects. Our network is trained on real calibration data using raw scintillation waveforms as input. We find that it is able to produce high-quality simulated waveforms an order of magnitude faster than the traditional simulation approach and, importantly, generalize from the training sample and discern salient high-level features of the data. In particular, the network correctly deduces position dependency of scintillation light response in the detector and correctly recognizes dead photodetector channels. Furthermore, the network output is then integrated into the EXO-200 analysis framework to show that the standard EXO-200 reconstruction routine processes the simulated waveforms to produce energy distributions comparable to that of real waveforms. Finally, the remaining discrepancies and potential ways to improve the approach further are highlighted.

47 OTHER INSTRUMENTATION↗

DOE OSTI2021

Efficient Prompt Scintillation and Fast Neutron-Gamma Ray Discrimination Using Amorphous Blends of Difluorenylsilane Organic Glass and in-situ Polymerized Vinyltoluene

High performance radiation detection materials are an integral part of national security, medical imaging, and nuclear physics applications. Those that offer compositional and manufacturing versatility are of particular interest. In this work, we report a new family of radiological particle-discriminating scintillators containing bis(9,9-dimethyl-9H-fluoren-2- yl)diphenylsilane (compound “P2”) and in-situ polymerized vinyltoluene (PVT) that is phase stable and mechanically robust at any blend ratio. The gamma-ray light yield increases nearly linearly across the composition range, to ~16,400 photons/MeV at 75 % wt. P2. These materials are also capable of γ/n pulse shape discrimination (PSD) and between 20-50 % P2 loading are competitive with the PSD quality of commercially-available plastic scintillators. The 137 Cs scintillation rise and decay times are sensitive to P2 loading and approach the values for “pure” P2. Additionally, the radiation detection performance of P2-PVT blends can be made stable in 60°C air for at least 1.5 months with the application of a thin film of poly(vinylalcohol) to the scintillator surfaces.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS2006

Vibrational Spectroscopy after OSU - From C2- to Interstellar Polycyclic Aromatic Hydrocarbons

The composition of interstellar ice and dust provides insight into the chemical history of the interstellar medium and early solar system. It is now possible to probe this unique and unusual chemistry and determine the composition of these microscopic interstellar particles which are hundreds to many thousands of light years away thanks to substantial progress in two areas: astronomical spectroscopic techniques in the middle-infrared, the spectral region most diagnostic of chemical composition, and laboratory simulations which realistically reproduce the critical conditions in various interstellar environments. High quality infrared spectra of many different astronomical sources, some associated with giant, dark molecular clouds -the birthplace of stars and planets- and others in more tenuous, UV radiation rich regions are now available. The fundamentals of IR spectroscopy and what comparisons of astronomical IR spectra with laboratory spectra of materials prepared under realistic simulated interstellar conditions tell us about the components of these materials is the subject of this talk. These observations have shown that mixed molecular ices comprised of H2O, CH3OH, CO, NH3 and H2CO contain most of the molecular material in molecular clouds and that gas phase, ionized polycyclic aromatic hydrocarbons (PAHs) are widespread and surprisingly abundant throughout most of the interstellar medium.

Allamandola, Louis J.↗

DOE OSTI2024

Sub-millisecond keyhole pore detection in laser powder bed fusion using sound and light sensors and machine learning

Laser powder bed fusion is a mainstream additive manufacturing technology widely used to manufacture complex parts in prominent sectors, including aerospace, biomedical, and automotive industries. However, during the printing process, the presence of an unstable vapor depression can lead to a type of defect called keyhole porosity, which is detrimental to the part quality. In this study, we developed an effective approach to locally detect the generation of keyhole pores during the printing process by leveraging machine learning and a suite of optical and acoustic sensors. Simultaneous synchrotron x-ray imaging allows the direct visualization of pore generation events inside the sample, offering high-fidelity ground truth. A neural network model adopting SqueezeNet architecture using single-sensor data was developed to evaluate the fidelity of each sensor for capturing keyhole pore generation events. Our comparative study shows that the near infrared images gave the highest prediction accuracy, followed by 100 kHz and 20 kHz microphones, and the photodiode sensitive to processing laser wavelength had the lowest accuracy. Using a single sensor, over 90% prediction accuracy can be achieved with a temporal resolution as short as 0.1 ms. A data fusion scheme was also developed with features extracted using SqueezeNet neural network architecture and classification using different machine learning algorithms. Our work demonstrates the correlation between the characteristic optical and acoustic emissions and the keyhole oscillation behavior, and thereby provides strong physics support for the machine learning approach.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Tantalum pentoxide: a new material platform for high-performance dielectric metasurface optics in the ultraviolet and visible region

Dielectric metasurfaces, composed of planar arrays of subwavelength dielectric structures that collectively mimic the operation of conventional bulk optical elements, have revolutionized the field of optics by their potential in constructing high-efficiency and multi-functional optoelectronic systems on chip. The performance of a dielectric metasurface is largely determined by its constituent material, which is highly desired to have a high refractive index, low optical loss and wide bandgap, and at the same time, be fabrication friendly. Here, we present a new material platform based on tantalum pentoxide (Ta 2 O 5 ) for implementing high-performance dielectric metasurface optics over the ultraviolet and visible spectral region. This wide-bandgap dielectric, exhibiting a high refractive index exceeding 2.1 and negligible extinction coefficient across a broad spectrum, can be easily deposited over large areas with good quality using straightforward physical vapor deposition, and patterned into high-aspect-ratio subwavelength nanostructures through commonly-available fluorine-gas-based reactive ion etching. We implement a series of high-efficiency ultraviolet and visible metasurfaces with representative light-field modulation functionalities including polarization-independent high-numerical-aperture lensing, spin-selective hologram projection, and vivid structural color generation, and the devices exhibit operational efficiencies up to 80%. Our work overcomes limitations faced by scalability of commonly-employed metasurface dielectrics and their operation into the visible and ultraviolet spectral range, and provides a novel route towards realization of high-performance, robust and foundry-manufacturable metasurface optics.

36 MATERIALS SCIENCE↗

DOE OSTI2024

High-Q cavity interface for color centers in thin film diamond

Quantum information technology offers the potential to realize unprecedented computational resources via secure channels distributing entanglement between quantum computers. Diamond, as a host to optically-accessible spin qubits, is a leading platform to realize quantum memory nodes needed to extend such quantum links. Photonic crystal (PhC) cavities enhance light-matter interaction and are essential for an efficient interface between spins and photons that are used to store and communicate quantum information respectively. Here, we demonstrate one- and two-dimensional PhC cavities fabricated in thin-film diamonds, featuring quality factors (Q) of 1.8 × 10 5 and 1.6 × 10 5 , respectively, the highest Qs for visible PhC cavities realized in any material. Importantly, our fabrication process is simple and high-yield, based on conventional planar fabrication techniques, in contrast to the previous with complex undercut processes. We also demonstrate fiber-coupled 1D PhC cavities with high photon extraction efficiency, and optical coupling between a single SiV center and such a cavity at 4 K achieving a Purcell factor of 18. The demonstrated photonic platform may fundamentally improve the performance and scalability of quantum nodes and expedite the development of related technologies.

97 MATHEMATICS AND COMPUTING↗