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DOE OSTI2021

Norm-Conserving Pseudopotentials and Basis Sets to Explore Actinide Chemistry in Complex Environments

We constructed and tested a new set of norm-conserving pseudopotentials, as well as companion Gaussian basis sets, for the actinide series (Ac–Lr) using the Goedecker, Teter and Hutter (GTH) formalism within the generalized gradient approximation (GGA) functional for exchange-correlation of Perdew, Burke and Ernzerhof (PBE). This fills a critical void in the literature for studying the chemistry of 5f–block elements in condensed phase. The accuracy and reliability of the newly parameterized An–GTH pseudopotentials and basis sets, a variety of tests on actinide-containing molecules were carried out and compared to all-electron and available experimental results. The new pseudopotentials include both medium ( [Xe]4f 14 ) and large core ( [Xe]4f 14 5d 10 ) options that successfully reproduced structure and energetics, particularly redox processes. The medium core size set, in particular, reproduced all electron calculations over multiple oxidation states from 0 to VII, whereas the large core set was suitable only for the early series elements and low oxidation states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1996

Iterative LQG Controller Design Through Closed-Loop Identification

This paper presents an iterative Linear Quadratic Gaussian (LQG) controller design approach for a linear stochastic system with an uncertain open-loop model and unknown noise statistics. This approach consists of closed-loop identification and controller redesign cycles. In each cycle, the closed-loop identification method is used to identify an open-loop model and a steady-state Kalman filter gain from closed-loop input/output test data obtained by using a feedback LQG controller designed from the previous cycle. Then the identified open-loop model is used to redesign the state feedback. The state feedback and the identified Kalman filter gain are used to form an updated LQC controller for the next cycle. This iterative process continues until the updated controller converges. The proposed controller design is demonstrated by numerical simulations and experiments on a highly unstable large-gap magnetic suspension system.

Hsiao, Min-Hung↗

DOE OSTI2021

Spatially resolved x-ray detection with photonic crystal scintillators

We study the self-collimation phenomenon in photonic crystals (PhC) of wide bandgap materials for ultra-fast and high spatial resolution x-ray detection. We work on various heavy inorganic scintillators: BaF 2 , GaN, ZnO, CsI:Tl, NaI:Tl, LYSO, WO 4 compounds, and plastic scintillators. Conventional scintillator detectors do not rely on a direct detection mechanism; hence, they require intricate design and fabrication processes. We offer a PhC design to observe self-collimation phenomena and overcome the ongoing spatial resolution challenges with these types of materials. We investigate the photonic band diagrams and iso-frequency contours. Fourier transforms based on finite-difference time-domain and frequency domain simulations are done for verifying and analyzing the self-collimation with the selected material. Light extraction efficiency at the PhC–air interface, depending on the truncation distance from the excitation point, is measured. Beam divergence values are calculated at 1 mm propagation distance. The vertical field profiles are obtained to observe the confinement. For the spatial resolution analysis, cross-sectional beam profiles have been examined. Furthermore, Gaussian envelopes are fitted to beam profiles for a consistent data analysis, and full-width-at-half-maximum values are considered. As a result, we theoretically prove and demonstrate the spatially resolved x-ray detection at the sub-micrometer level for a wide range of scintillator materials.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Fast ground-state-to-ground-state separation of small ion crystals

Rapid separation of linear crystals of trapped ions into different subsets is critical for realizing trapped ion quantum computing architectures where ions are rearranged in trap arrays to achieve all-to-all connectivity between qubits. Here we introduce a general theoretical framework that can be used to describe the separation of same-species and mixed-species crystals into smaller subsets. The framework relies on an efficient description of the evolution of Gaussian motional states under quadratic Hamiltonians that only requires a special solution of the classical equations of motion of the ions to describe their quantum evolution under the influence of a time-dependent applied potential and the ions' mutual Coulomb repulsion. We provide time-dependent applied potentials suitable for separation of a mixed-species three-ion crystal on timescales similar to that of free expansion driven by Coulomb repulsion, with all modes along the crystal axis starting and ending close to their ground states. Three separately confined mixed-species ions can be combined into a crystal held in a single well without energy gain by time-reversal of this separation process.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1987

The LQR/LTR procedure for multivariable feedback control design

This paper provides a tutorial overview of the linear quadratic Gaussian with loop transfer recovery (LQG/LTR) design procedure for linear multivariable feedback systems. LQR/LTR is interpreted as the solution of a specific weighted H-squared tradeoff between transfer functions in the frequency domain. Properties of this solution are examined for both minimum-phase and nonminimum-phase systems. This leads to a formal weight augmentation procedure for the minimum-phase case which permits essentially arbitrary specification of system sensitivity functions in terms of the weights. While such arbitrary specifications are not possible for nonminimum-phase problems, a direct relationship between weights and sensitivities is developed for nonminimum-phase SISO and certain nonminimum-phase MIMO cases which guides the weight selection process.

Stein, Gunter↗

DOE OSTI2021

Influence of Disorder and State Filling on Charge-Transfer-State Absorption and Emission Spectra

We conduct comprehensive temperature-dependent measurements of the charge-transfer-(CT) state photocurrent and emission spectra for two organic small molecule donor:fullerene (C 60 ) acceptor bulk heterojunction solar cells. We reveal that the CT spectral width and position are affected by static energetic disorder in the blend, especially evident at low temperatures. The relative contributions of the static and dynamic disorder broadening in the CT spectra are effectively extracted through consideration of a Gaussian CT energetic distribution. However, electroluminescence (EL) spectra can only be interpreted when injected carriers reach thermal equilibrium sites within the disordered density of states and emission occurs from the lowest possible CT energy. For the blend with the smaller energetic disorder, this is the case near room temperature; for the other blend with larger static disorder, carriers fail to reach thermal equilibrium sites even at room temperature and EL spectra need to be interpreted with care. For example, in the latter case, the effect of energetic disorder might not be apparent from EL spectra because the lowest energy sites are not participating. Nonetheless, these states contribute to the photocurrent generation-recombination and energy-loss processes and thus demand accurate characterization, which we show is feasible through temperature-dependent external quantum-efficiency measurements.

14 SOLAR ENERGY↗

DOE OSTI2021

A framework for data-driven solution and parameter estimation of PDEs using conditional generative adversarial networks

We employ and adapt the image-to-image translation concept based on conditional generative adversarial networks (cGAN) for learning a forward and an inverse solution operator of partial differential equations (PDEs). We focus on steady-state solutions of coupled hydromechanical processes in heterogeneous porous media and present the parameterization of the spatially heterogeneous coefficients, which is exceedingly difficult using standard reduced-order modeling techniques. We show that our framework provides a speed-up of at least 2,000 times compared to a finite-element solver and achieves a relative root-mean-square error (r.m.s.e.) of less than 2% for forward modeling. For inverse modeling, the framework estimates the heterogeneous coefficients, given an input of pressure and/or displacement fields, with a relative r.m.s.e. of less than 7%, even for cases where the input data are incomplete and contaminated by noise. The framework also provides a speed-up of 120,000 times compared to a Gaussian prior-based inverse modeling approach while also delivering more accurate results.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1979

The reflection of impulses from a nonlinear random sea

A model of the reflection of radar impulses from the sea at near-vertical incidence is used to account for non-Gaussian ocean waves statistics. The joint probability density function (pdf), of wave height and slope, is calculated according to the theory of Longuet-Higgins (1963) on the distribution of variables in a 'weakly nonlinear' random era. The long-crested approximation is made, a Phillips wave spectrum is assumed, and the Gram-Charlier series is truncated after skewness terms. It is found that the height and height-slope skewness coefficients bear the ratio 1:2 and that the derived impulse response and conditional cross section versus wave height are in excellent agreement with previous observations. Finally, it is suggested that the empirically determined and theoretically predicted sea state bias be corrected for in the routine processing of satellite radar altimeter data.

Jackson, F. C.↗

NASA NTRS2008

A New Bond Albedo for Performing Orbital Debris Brightness to Size Transformations

We have developed a technique for estimating the intrinsic size distribution of orbital debris objects via optical measurements alone. The process is predicated on the empirically observed power-law size distribution of debris (as indicated by radar RCS measurements) and the log-normal probability distribution of optical albedos as ascertained from phase (Lambertian) and range-corrected telescopic brightness measurements. Since the observed distribution of optical brightness is the product integral of the size distribution of the parent [debris] population with the albedo probability distribution, it is a straightforward matter to transform a given distribution of optical brightness back to a size distribution by the appropriate choice of a single albedo value. This is true because the integration of a powerlaw with a log-normal distribution (Fredholm Integral of the First Kind) yields a Gaussian-blurred power-law distribution with identical power-law exponent. Application of a single albedo to this distribution recovers a simple power-law [in size] which is linearly offset from the original distribution by a constant whose value depends on the choice of the albedo. Significantly, there exists a unique Bond albedo which, when applied to an observed brightness distribution, yields zero offset and therefore recovers the original size distribution. For physically realistic powerlaws of negative slope, the proper choice of albedo recovers the parent size distribution by compensating for the observational bias caused by the large number of small objects that appear anomalously large (bright) - and thereby skew the small population upward by rising above the detection threshold - and the lower number of large objects that appear anomalously small (dim). Based on this comprehensive analysis, a value of 0.13 should be applied to all orbital debris albedo-based brightness-to-size transformations regardless of data source. Its prima fascia genesis, derived and constructed from the current RCS to size conversion methodology (SiBAM Size-Based Estimation Model) and optical data reduction standards, assures consistency in application with the prior canonical value of 0.1. Herein we present the empirical and mathematical arguments for this approach and by example apply it to a comprehensive set of photometric data acquired via NASA's Liquid Mirror Telescopes during the 2000-2001 observing season.

Mulrooney, Mark K.↗

DOE OSTI2015

The SRT reconstruction algorithm for semiquantification in PET imaging

Purpose: The spline reconstruction technique (SRT) is a new, fast algorithm based on a novel numerical implementation of an analytic representation of the inverse Radon transform. The mathematical details of this algorithm and comparisons with filtered backprojection were presented earlier in the literature. In this study, the authors present a comparison between SRT and the ordered-subsets expectation–maximization (OSEM) algorithm for determining contrast and semiquantitative indices of {sup 18}F-FDG uptake. Methods: The authors implemented SRT in the software for tomographic image reconstruction (STIR) open-source platform and evaluated this technique using simulated and real sinograms obtained from the GE Discovery ST positron emission tomography/computer tomography scanner. All simulations and reconstructions were performed in STIR. For OSEM, the authors used the clinical protocol of their scanner, namely, 21 subsets and two iterations. The authors also examined images at one, four, six, and ten iterations. For the simulation studies, the authors analyzed an image-quality phantom with cold and hot lesions. Two different versions of the phantom were employed at two different hot-sphere lesion-to-background ratios (LBRs), namely, 2:1 and 4:1. For each noiseless sinogram, 20 Poisson realizations were created at five different noise levels. In addition to making visual comparisons of the reconstructed images, the authors determined contrast and bias as a function of the background image roughness (IR). For the real-data studies, sinograms of an image-quality phantom simulating the human torso were employed. The authors determined contrast and LBR as a function of the background IR. Finally, the authors present plots of contrast as a function of IR after smoothing each reconstructed image with Gaussian filters of six different sizes. Statistical significance was determined by employing the Wilcoxon rank-sum test. Results: In both simulated and real studies, SRT exhibits higher contrast and lower bias than OSEM at the cold lesions. This improvement is achieved at the expense of increasing the noise in the reconstructed images. For the hot lesions, SRT exhibits a small improvement in contrast and LBR over OSEM with 21 subsets and two iterations; however, this improvement is not statistically significant. As the number of iterations increases, the performance of OSEM improves over SRT but again without statistical significance. The curves of contrast and LBR as a function of IR after Gaussian blurring indicate that the advantage of SRT in the cold regions is maintained even after decreasing the noise level by Gaussian blurring. Conclusions: SRT, at the expense of slightly increased noise in the reconstructed images, reconstructs images of higher contrast and lower bias than the clinical protocol of OSEM. This improvement is particularly evident for images involving cold regions. Thus, it appears that SRT should be particularly useful for the quantification of low-count and cold regions.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2018

Thermodynamics of Reactions Affected by Medium Reorganization

We present a thermodynamic analysis of the activation barrier for reactions which can be monitored through the difference in the energies of reactants and products defined as the reaction coordinate (electron and atom transfer, enzyme catalysis, etc). The free-energy surfaces along the reaction coordinate are separated into the enthalpy and entropy surfaces. For the Gaussian statistics of the reaction coordinate, the free-energy surfaces are parabolas, and the entropy surface is an inverted parabola. Its maximum coincides with the transition state for reactions with zero value of the reaction free energy. Maximum entropic depression of the activation barrier, anticipated by the concept of transition-state ensembles, can be achieved for such reactions. From Onsager’s reversibility, the entropy of equilibrium fluctuations encodes the entropic component of the activation barrier. The reorganization entropy thus becomes the critical parameter of the theory reducing the problem of activation entropy to the problem of reorganization entropy. Standard solvation theories do not provide reorganization entropy sufficient for the barrier depression. Complex media, characterized by many relaxation processes, need to be involved and proteins provide several routes for achieving large entropic effects related to incomplete (nonergodic) sampling of the complex energy landscape and active role of water in the reaction mechanism.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Improving Dark Energy Constraints Using Low-Redshift Large-Scale Structures

The primary goal of this project was to improve constraints on dark energy measurements by improving our ability to extract cosmological information from low redshift large-scale structures. PI Clowe's project's primary aim was to reduce the bias in measurements of the masses of clusters of galaxies to a level where the evolution of the cluster mass function can be used in the Vera Rubin Observatory's Legacy Survey of Space and Time Dark Energy Science Collaboration survey to improve the accuracy of the measurement of dark energy and other cosmological parameters. Co-PI Seo's project studied observational systematics affecting large-scale clustering of galaxies, which will be used to improve dark energy constraints from the Dark Energy Spectroscopic Instrument (DESI). The cluster lensing project employed a series of simulations and observations of clusters of galaxies to test numerous potential systematic errors in cluster mass measurements using weak gravitational lensing as the accuracy of current weak lensing measurements are more than order of magnitude worse than what is required to use clusters of galaxies for accurate determination of dark energy parameters. PI Clowe and group developed and analyzed simulations to test for, and correct biases introduced in, the weak lensing measurement process. Finally, PI Clowe and group developed a method of detecting clusters using galaxy overdensities and applied the method to the BLISS and DES surveys. The success of spectroscopic dark energy mission such as the extended Baryon Oscillation Spectroscopic Survey (eBOSS) and the Dark Energy Spectroscopic Instrument (DESI) will depend on a thorough understanding of various observational systematics in the target density fluctuations that would give rise to spurious, non-cosmological signals. PI Seo and group developed a deep learning, artificial neural network (ANN) technique that modeled and mitigated such effects, aimed at deriving more robust galaxy clustering signals not only for the baryon acoustic oscillation feature and redshift-space distortions but also for primordial non-Gaussianity constraint.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

FY2021 Improvements to the New CTH Code Verification & Validation Test Suite

Over the past few years, the CTH multiphysics hydrocode has overhauled its software quality and testing processes, implementing current best practices in software quality and building a robust V&V test suite comprised of traditional hydrocode verification problems, including ASC Tri-Lab Test Suite and Enhanced Tri-Lab Test Suite problems, as well as validation problems for some of CTH’s most frequently used equations of state, materials models, and other key capabilities. Substantial progress towards building this new test suite was made in FY19 and FY20. In FY21, the test suite has been expanded to include verification and validation tests of the Steinberg-Guinan-Lund (ST) viscoplastic model and the Johnson Cook (JFRAC) fracture model. Additionally, two new verification tests were added, covering hydrodynamics and high explosive (HE) modeling capabilities: the Kidder Gaussian density problem and the Escape of HE Products (EHEP) problem from the Tri-Lab Test Suite. This report discusses each of these test problems in detail. Verification test results are compared to analytic solutions. Validation test results are compared to experimental data. Wherever possible, convergence or mesh refinement studies are included. Additionally, while implementing the Kidder verification problem, a bug was identified that affects the use of tables to initialize pressure or density in 1D or 2D calculations. A brief discussion of the bug and its fix is included. CTH demonstrates good performance overall on the new test suite problems. Simulation results showed good agreement with analytic solutions for the Kidder problem, with convergence rates ranging between 1.8 and sub-linear, and relatively good agreement for the EHEP problem, though convergence rates for pressure and density were nearly 0. The ST and JFRAC strain rate loading verification tests show good agreement with analytic solutions. Likewise, CTH simulation results show good agreement with experimental validation data, including Taylor rod impact testing, for the materials tested. Future V&V work will focus on adding 2D and 3D versions of existing verification tests as well as adding validation tests of other frequently used capabilities such as other fracture models.

42 ENGINEERING↗

DOE OSTI2016

Development of attenuation and diffraction corrections for linear and nonlinear Rayleigh surface waves radiating from a uniform line source

In recent studies with nonlinear Rayleigh surface waves, harmonic generation measurements have been successfully employed to characterize material damage and microstructural changes, and found to be sensitive to early stages of damage process. A nonlinearity parameter of Rayleigh surface waves was derived and frequently measured to quantify the level of damage. The accurate measurement of the nonlinearity parameter generally requires making corrections for beam diffraction and medium attenuation. These effects are not generally known for nonlinear Rayleigh waves, and therefore not properly considered in most of previous studies. In this paper, the nonlinearity parameter for a Rayleigh surface wave is defined from the plane wave displacement solutions. We explicitly define the attenuation and diffraction corrections for fundamental and second harmonic Rayleigh wave beams radiated from a uniform line source. Attenuation corrections are obtained from the quasilinear theory of plane Rayleigh wave equations. To obtain closed-form expressions for diffraction corrections, multi-Gaussian beam (MGB) models are employed to represent the integral solutions derived from the quasilinear theory of the full two-dimensional wave equation without parabolic approximation. Diffraction corrections are presented for a couple of transmitter-receiver geometries, and the effects of making attenuation and diffraction corrections are examined through the simulation of nonlinearity parameter determination in a solid sample.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Improving qubit readout with hidden Markov models

We demonstrate the application of pattern recognition algorithms via hidden Markov models (HMM) for qubit readout. This scheme provides a state-path trajectory approach capable of detecting qubit-state transitions and makes for a robust classification scheme with higher starting-state assignment fidelity than when compared to a multivariate Gaussian or a support vector machine scheme. Therefore, the method also eliminates the qubit-dependent readout time optimization requirement in current schemes. Using a HMM state discriminator we estimate fidelities reaching the ideal limit. Unsupervised learning gives access to transition matrix, priors, and IQ distributions, providing a toolbox for studying qubit-state dynamics during strong projective readout.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Chaotic Dynamics Driven by Particle-Core Interactions

High-intensity beams in modern linacs are frequently encircled by diffuse halos, which drive sustained particle losses and result in gradual degradation of accelerating structures. In large part, the growth of halos is facilitated by internal space-charge forces within the beams, and detailed characterization of this process constitutes an active area of ongoing research. A partial understanding of dynamics that ensue within space-charge dominated beams is presented by the particle-core interaction paradigm – a mathematical model wherein single particle dynamics, subject to the collective potential of the core, are treated as a proxy for the broader behavior of the beam. In this work, we investigate the conditions for the onset of large-scale chaos within the framework of this model, and demonstrate that the propensity towards stochastic evolution is strongly dependent upon the charge distribution of the beam. In particular, we show that while particle motion within a uniformly charged beam is dominantly regular, rapid deterministic chaos readily arises within space-charge dominated Gaussian beams. Importantly, we find that for sufficiently high values of the beam’s space charge and beam pulsation amplitude, enhanced chaotic mixing between the core and the halo can lead to an enhanced radial diffusion of charged particles. We explain our results from analytic grounds by demonstrating that chaotic motion is driven by the intersection of two principal resonances of the system, and derive the relevant overlap conditions. Additionally, our analysis illuminates a close connection between the mathematical formulation of the particle-core interaction model and the Andoyer family of integrable Hamiltonians

43 PARTICLE ACCELERATORS↗

NASA NTRS2019

An X-Ray Spectroscopic Search For Dark Matter And Unidentified Line Signatures In The Perseus Cluster With Hitomi

The reported detection of a 3.5 keV emission signal in the Perseus cluster core by Bulbulet al. (2014, ApJ, 789, 13) was ruled out at high confidence in analysis conducted by Aharonian et al. (2017, ApJ, 837, L15) of X-ray spectra at 5 eV energy resolution obtained with the Hitomi observatory Soft X-ray Spectrometer (SXS). Using the same data, we search the full 2–12 keV SXS energy band for previously unidentified emission and absorption features. No significant unidentified line emission or absorption is found. Line flux upper limits (1σper resolution element) vary with photon energy and assumed intrinsic width, decreasing from∼100 at 2 keV to<10 photons cm−2s−1sr−1over most of the 5–10 keV energy range for a Gaussian line with Doppler broadening of 640 kms−1. Limits for narrower and broader lines have a similar energy dependence and are systematically smaller and larger, respectively. These line flux limits are used to constrain the decay rate of hypothetical dark matter candidates. For the sterile neutrino decay rate, we place new constraints over the mass range of 4–24 keV with mass resolution better than any previous X-ray analysis. Additionally, the accuracy of relevant thermal spectral models and atomic data are evaluated. The Perseus cluster spectra may be described by a composite of multi-temperature thermal and active galactic nuclei (AGN) power-law continua. Superposed on these, a few line emission signals possibly originating from unmodeled atomic processes (including SiXIV and FeXXV)are marginally detected and tabulated. Comparisons with previous X-ray upper limits and future prospects for dark matter searches using high-energy resolution spectroscopy are discussed.

Takayuki Tamura↗

DOE OSTI2022

Galaxy blending effects in deep imaging cosmic shear probes of cosmology

ABSTRACT Upcoming deep imaging surveys such as the Vera C. Rubin Observatory Legacy Survey of Space and Time will be confronted with challenges that come with increased depth. One of the leading systematic errors in deep surveys is the blending of objects due to higher surface density in the more crowded images; a considerable fraction of the galaxies which we hope to use for cosmology analyses will overlap each other on the observed sky. In order to investigate these challenges, we emulate blending in a mock catalogue consisting of galaxies at a depth equivalent to 1.3 yr of the full 10-yr Rubin Observatory that includes effects due to weak lensing, ground-based seeing, and the uncertainties due to extraction of catalogues from imaging data. The emulated catalogue indicates that approximately 12 per cent of the observed galaxies are ‘unrecognized’ blends that contain two or more objects but are detected as one. Using the positions and shears of half a billion distant galaxies, we compute shear–shear correlation functions after selecting tomographic samples in terms of both spectroscopic and photometric redshift bins. We examine the sensitivity of the cosmological parameter estimation to unrecognized blending employing both jackknife and analytical Gaussian covariance estimators. An ∼0.025 decrease in the derived structure growth parameter S8 = σ8(Ωm/0.3)0.5 is seen due to unrecognized blending in both tomographies with a slight additional bias for the photo-z-based tomography. This bias is greater than the 2σ statistical error in measuring S8.

79 ASTRONOMY AND ASTROPHYSICS↗