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DOE OSTI2022

Quantum time dynamics employing the Yang-Baxter equation for circuit compression

Quantum time dynamics (QTD) is considered a promising problem for quantum supremacy on near-term quantum computers. However, QTD quantum circuits grow with increasing time simulations. This study focuses on simulating the time dynamics of one-dimensional (1D) integrable spin chains with nearest-neighbor interactions. We have proved the existence of a reflection symmetry in the quantum circuit employed for simulating the time evolution of certain classes of 1D Heisenberg model Hamiltonians by virtue of the quantum Yang-Baxter equation, and how this symmetry can be exploited to compress and produce a shallow quantum circuit. With this compression scheme, the depth of the quantum circuit becomes independent of step size and only depends on the number of spins. We show that the depth of the compressed circuit is rigorously a linear function of the system size for the studied Heisenberg model Hamiltonians in the present work. As a consequence, the number of CNOT gates in the compressed circuit only scales quadratically with the system size, which allows for the simulations of time dynamics of very large 1D spin chains. We derive the compressed circuit representations for different special cases of the Heisenberg Hamiltonian. We compare and demonstrate the effectiveness of this approach by performing simulations on quantum computers.

1-dimensional spin chains↗

DOE OSTI2018

Iterated Discontinuity Factors Based on Reference Outgoing Currents for Discontinuous Finite Element Diffusion

We present a novel formulation for iteratively computing Discontinuity Factors (DF) designed to reproduce reference partial outgoing currents at the interface between macro-regions using Discontinuous Galerkin Finite Elements to solve the multigroup neutron diffusion equation. Similarly, an expression for the boundary coefficients (BCf) is proposed to match the partial outgoing current at vacuum boundaries. Upon convergence, macro-region averaged reaction and leakage rates are preserved. In addition, we consider a source-free steady-state problem depending on the DFs. The existence of a non-trivial solution is due to the non-linearity of the problem. This form greatly simplifies the implementation within Rattlesnake and efficiently converges by updating the DFs and BCfs at every linear iteration of the Preconditioned Jacobian-Free Newton-Krylov solver. The main challenge then lies in determining an appropriate scaling factor to ensure that the initial values for the DFs and BCfs are not too far from their converged value. While this factor does not change the final solution, it has the potential to significantly affect convergence, for purely numerical reasons. An expression based on the reference fission source integral is proposed and satisfying results are presented for problems and compared to Superhomogénéisation (SPH) results with both reflecting and vacuum boundary conditions.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2018

Iterated Discontinuity Factors Based on Reference Outgoing Currents for Discontinuous Finite Element Diffusion

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS1988

Scattering patterns of dihedral corner reflectors with impedance surface impedances

The radar cross section patterns of lossy dihedral corner reflectors are calculated using a uniform geometrical theory of diffraction for impedance surfaces. All terms of up to third order reflections are considered for patterns in the principal plane. The surface waves are included whenever they exist for reactive surface impedances. The dihedral corner reflectors examined have right, obtuse, and acute interior angles, and patterns over the entire 360 deg azimuthal plane are calculated. The surface impedances can be different on the four faces of the dihedral corner reflector; however, the surface impedance must be uniform over each face. Computed cross sections are compared with a moment method technique for a dielectric/ferrite absorber coating on a metallic corner reflector. The analysis of the dihedral corner reflector is important because it demonstrates many of the important scattering contributors of complex targets including both interior and exterior wedge diffraction, half-plane diffraction, and dominant multiple reflections and diffractions.

Balanis, Constantine A.↗

DOE OSTI2018

Quantization of the Electromagnetic Field in Three-Dimensional Photonic Structures on the Basis of the Scattering Matrix Formalism (S Quantization)

A technique for quantization of the electromagnetic field in photonic nanostructures with three-dimensional modulation of the dielectric constant is developed on the basis of the scattering matrix formalism (S quantization in the three-dimensional case). Quantization is based on equating the eigenvalues of the scattering matrix to unity, which is equivalent to equating each other the sets of Fourier expansions for the fields of the waves incident on the structure and propagating away from the structure. The spatial distribution of electromagnetic fields of the modes in a photonic nanostructure is calculated on the basis of the R and T matrices describing the reflection and transmission of the Fourier components by the structure. To calculate the reflection and transmission coefficients of individual real-space and Fourier-space components, the structure is divided into parallel layers within which the dielectric constant varies as a function of two-dimensional coordinates. Using the Fourier transform, Maxwell’s equations are written in the form of a matrix connecting the Fourier components of the electric field at the boundaries of neighboring layers. Based on the calculated reflection and transmission vectors for all polarizations and Fourier components, the scattering matrix for the entire structure is formed and quantization is carried out by equating the eigenvalues of the scattering matrix to unity. The developed method makes it possible to obtain the spatial profiles of eigenmodes without solving a system of nonlinear integro-differential equations and significantly reduces the computational resources required for calculating the probability of spontaneous emission in three-dimensional systems.

36 MATERIALS SCIENCE↗

NASA NTRS1989

Performance evaluation of a 6 axis high fidelity generalized force reflecting teleoperator

A few of the results of a major study of over 100 hours of experimental teleoperation are presented. Force and torque data recorded from the robot wrist is a rich source of information on the performance of tasks. Performance measures can be computed for whole tasks, or for specific task segments. As a general principle, the performance increases as manipulation capability is increased although the effects may depend on task and performance measure. This study has laid the groundwork for much future work. Further reports will detail additional results which could not be presented here due to lack of space as well as follow-on experiments investigating manipulation under time delay and shared control conditions.

Hannaford, Blake↗

DOE OSTI2022

Models to Incorporate Reaction Mechanisms into DG-OSPREY: Fixed-Bed Simulations for Organic Iodides Capture Using Ag 0 Z

As one of the most potent radioisotopes released during spent nuclear fuel reprocessing, 129 I is strictly regulated and must be removed before discharge. Organic iodides (primarily alkyl iodides with different chain lengths, i.e., CH 3 I, C 4 H 9 I, and C 12 H 25 I) comprise ~2% of the total iodine in the reprocessing off-gases and are primarily present in vessel off-gas (VOG). Reduced silver mordenite (Ag 0 Z) is predominantly considered for the removal of radioiodine; however, its capture performance and underlying interaction processes with long-chain organic iodides are not fully understood. Two major tasks were accomplished in this study. First, to improve upon the previous experimental studies where Ag 0 Z was used to capture CH 3 I, C 4 H 9 I, and C 12 H 25 I at different concentrations, we comprehensively investigated the corresponding capture mechanisms by characterizing fully loaded Ag 0 Z samples. Second, computational codes were implemented to perform fixed-bed simulations that account for transport and reaction mechanisms. Scanning electron microscopy with energy dispersive X-ray analysis (SEM-EDX), powder X-ray diffraction (PXRD), UV-visible diffuse reflectance spectroscopy (UV-vis DRS), and thermogravimetric analysis (TGA) were conducted on Ag 0 Z samples that are saturated with I 2 , CH 3 I, C 4 H 9 I, and C 12 H 25 I), respectively. Results indicate that AgI is the predominant adsorption product regardless of the adsorbed iodine species, yet alkyl iodides with different carbon chain lengths may have different compositions of α- and γ-AgI. Synchrotron pair distribution function (PDF) measurements and TGA coupled with a Fourier transformed infrared detector (TGA FTIR) have been performed, and experimental data are currently analyzed. Results are expected to provide further insights into the adsorption mechanisms. The fixed-bed capture performance for CH 3 I was successfully simulated by solving mathematical equations that describe the underlying transport processes and adsorption reactions. The computational framework, Catalytic After Treatment System (CATS), that was originated in our research group, was used to solve the governing equations. Kinetic parameters, including the pore diffusivity and reaction rate constant were obtained by optimization techniques using data from thin-bed experiments performed at Oak Ridge National Laboratory. The performance of a deep bed predicted using the optimized parameters showed promising agreement with the experimental data.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NASA NTRS2015

Experimental and Computational Sonic Boom Assessment of Boeing N+2 Low Boom Models

Near-field pressure signatures were measured and computational predictions made for several sonic boom models representing Boeing's Quiet Experimental Validation Concept (QEVC) supersonic transport, as well as three axisymmetric calibration models. Boeing developed the QEVC under a NASA Research Announcement (NRA) contract for Experimental Systems Validations for N+2 Supersonic Commercial Transport Aircraft, which was led by the NASA High Speed Project under the Fundamental Aeronautics Program. The concept was designed to address environmental and performance goals given in the NRA, specifically for low sonic boom loudness levels and high cruise efficiency, for an aircraft anticipated to enter service in the 2020 timeframe. Wind tunnel tests were conducted on the aircraft and calibration models during Phases I and II of the NRA contract from 2011 to 2013 in the NASA Ames 9- by 7-Foot and NASA Glenn 8- by 6-Foot Supersonic Wind Tunnels. Sonic boom pressure signatures were acquired primarily at Mach 1.6 and 1.8, and force and moment data were acquired from Mach 0.8 to 1.8. The sonic boom test data were obtained using a 2-in. flat-top pressure rail and a 14-in. round-top tapered "reflection factor 1" (RF1) pressure rail. Both rails capture an entire pressure signature in one data point, and successive signatures at varying positions along or above the rail were used to improve data quality through spatial averaging. The sonic boom data obtained by the rails were validated with high-fidelity numerical simulations of off-body pressures using the CFD codes USM3D, Cart3D, and OVERFLOW. The test results from the RF1 rail showed good agreement between the computational and experimental data when a variety of testing techniques including spatial averaging of a series of pressure signatures were employed, however, reflections off the 2-in. flat-top rail caused distortions in the signatures that did not agree with the CFD predictions. The 9 x 7 and 8 x 6 wind tunnels generally produced comparable data.

pressure signature↗

DOE OSTI2019

Implementation of the Crank‐Nicolson Douglas‐Gunn finite‐difference time domain with complex frequency‐shifted perfectly matched layer for modeling unbounded isotropic dispersive media in two dimensions

Abstract To model open‐domain problems with Drude, Lorentz, and Debye media, the complex frequency‐shifted perfectly matched layer (CFS‐PML) is adopted to truncate the Crank‐Nicolson Douglas‐Gunn finite‐difference time‐domain (CNDG‐FDTD) region. The auxiliary differential equation (ADE) and the bilinear Z ‐transform methods are incorporated separately into the implementations of CNDG‐CFS‐PML formulations, while the ADE, piecewise linear recursive convolution (RC), and trapezoidal RC methods are utilized to model dispersive media. The proposed formulations can not only circumvent the stability condition, but also have the advantages of the CFS‐PML in attenuating the evanescent waves and reducing the late‐time reflection. Three numerical examples have been carried out to validate these formulations. The simulation results show that the proposed CNDG‐CFS‐PML algorithm is efficient in absorbing performance and saving more computational time compared with the conventional FDTD method, which leads to extensive applicability and acts as a very good prospect.

Shi, Xue‐Yang↗

DOE OSTI2019

Photovoltaic Blend Microstructure for High Efficiency Post-Fullerene Solar Cells. To Tilt or Not To Tilt?

Achieving efficient polymer solar cells (PSCs) requires a structurally optimal donor-acceptor heterojunction morphology. In this paper, we report the combined experimental and theoretical characterization of a benzodithiophene benzothiadiazole donor polymer series (PBTZF4-R; R = alkyl substituent) blended with the non-fullerene acceptor ITIC-Th, and analyse the effects of substituent dimensions on blend morphology, charge transport, carrier dynamics, and PSC metrics. Varying substituent dimensions has a pronounced effect on the blend morphology with a direct link between domain purity, to some extent domain dimensions, and charge generation and collection. The polymer with the smallest alkyl substituent yields the highest PSC power conversion efficiency (PCE, 11%), reflecting relatively small, high-purity domains, and possibly benefiting from “matched” donor polymer - small molecule acceptor orientations. The distinctive morphologies arising from the substituents are investigated using molecular dynamics (MD) computation which reveals that substituent dimensions dictate a well-defined set of polymer conformations, in turn driving chain aggregation, and ultimately, the various film morphologies and mixing with acceptor small molecules. Finally, a straightforward energetic parameter explains the experimental polymer domain morphological trends, hence PCE, and suggests strategies for substituent selection to optimize PSC materials morphologies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

SU-E-I-11: Cascaded Linear System Model for Columnar CsI Flat Panel Imagers with Depth Dependent Gain and Blur

Purpose: To implement a depth dependent gain and blur cascaded linear system model (CLSM) for optimizing columnar structured CsI indirect conversion flat panel imager (FPI) for advanced imaging applications. Methods: For experimental validation, depth dependent escape efficiency, e(z), was extracted from PHS measurement of different CsI scintillators (thickness, substrate and light output). The inherent MTF and DQE of CsI was measured using high resolution CMOS sensor. For CLSM, e(z) and the depth dependent MTF(f,z), were estimated using Monte Carlo simulation (Geant4) of optical photon transport through columnar CsI. Previous work showed that Monte Carlo simulation for CsI was hindered by the non-ideality of its columnar structure. In the present work we allowed variation in columnar width with depth, and assumed diffusive reflective backing and columns. Monte Carlo simulation was performed using an optical point source placed at different depth of the CsI layer, from which MTF(z,f) and e(z) were computed. The resulting e(z) with excellent matching with experimental measurements were then applied to the CLSM, Monte Carlo simulation was repeated until the modeled MTF, DQE(f) also match experimental measurement. Results: For a 150 micron FOS HL type CsI, e(z) varies between 0.56 to 0.45, and the MTF at 14 cycles/mm varies between 62.1% to 3.9%, from the front to the back of the scintillator. The overall MTF and DQE(f) at all frequencies are in excellent agreement with experimental measurements at all frequencies. Conclusion: We have developed a CLSM for columnar CsI scintillators with depth dependent gain and MTF, which were estimated from Monte Carlo simulation with novel optical simulation settings. Preliminary results showed excellent agreement between simulation results and experimental measurements. Future work is aimed at extending this approach to optimize CsI screen optic design and sensor structure for achieving higher DQE(f) in cone-beam CT, which uses high kVp.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2025

Hestia-SWIFL: hourly anthropogenic fossil fuel CO2 and heat on the 2km WRF grid, version 1.1

The Hestia-SWIFL version 1.1 anthropogenic heat (AH) and fossil fuel CO2 (FFCO2) emissions data product represent emissions due to the combustion of fossil fuel and cement production within the state of Arizona from 2019 to 2022. This product was developed as part of the Southwest Urban Corridor Integrated Field Laboratory (SW-IFL) project, which aims to provide new knowledge and tools that address extreme heat, air quality, climate change and related urban environmental issues by integrating high-resolution observations, modeling, and civic engagement. The emissions are generated using a bottom-up/engineering approach and are tied to results generated by the Vulcan Project version 4, an effort to quantify space/time-resolved FFCO2 & AH emissions for the entire United States landscape. A large number of data sources are combined to best estimate the emissions at fine scales such as air quality emissions data, traffic flow data, building information, sociodemographic information, and fuel statistics. The AH product provides emissions for two emissions sources (transportation and point source emissions) in units of Watts per hour per square meter (W/m2) per year (annual files) or per hour (hourly files). The FFCO2 product provides emissions from nine individual emission sectors as well as the total, and in units of tons of carbon (tC) per grid cell per year or per hour. The output made available here places the native spatial resolution of the Hestia FFCO2 & AH emissions data product (points, lines, and polygons) into a regularized 2km x 2km grid at hourly and annual temporal resolutions, and stored in netCDF files. The exact spatial extent is defined by the ASU Weather Research Forecast (WRF) simulation grid. All data are processed using R/Python pm high-performance computing system. 2-27-2026 updates: Bugs in airport hourly profile (both AH and FFCO2) and building spatial patterns (FFCO2 only) were fixed. Hourly emissions are reprocessed for all years to reflect those changes.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2014

Non-Contact Handheld Reader for Reflective Particle Tags

Reflective particle tags derive their unique identities through utilization of thousands of microscopic reflective elements randomly suspended in a clear adhesive matrix. For verification of a tag's authenticity, an illumination/imaging system is used to "read" information about precise positions and orientations of faceted particles. SNL developed the original Reflective Particle Tag (RPT) system, comprising a tag and an imager, in the 1990's to identify treaty-accountable items. Since then, the RPT system has evolved with advances in computing, imaging, and materials, and is considered a robust, low-cost, hard-to-counterfeit passive tagging system for treaty verification. However, a limitation of the current system is the need to mechanically dock the reader with the tag, which prevents its use in many situations. This paper discusses R&D at SNL to develop a non-contact handheld imaging system that will allow RPT system use in new scenarios and allows automation.

47 OTHER INSTRUMENTATION↗

DOE OSTI2020

Exploring New Physics on Cosmological Scales

In recent work with her group, the PI developed a general formalism to compute from first principles the projected mass density (convergence) power spectrum of the substructure in galactic halos under different populations of dark matter sub halos. She constructed a halo model-based formalism, computing the 1-subhalo and the 2-subhalo terms from first principles for the first time. She found that the asymptotic slope of the substructure power spectrum at large wave number reflects the internal density profile of the sub halos, and proposed this as a key observable to discern between different dark matter scenarios.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

SCUC-DER Integration Report: Integrating Distributed Energy Resources (DER) Using Advanced Unit Commitment Models and DER Aggregation Methodologies

Distributed energy resources (DERs) are continuing to grow due to regulatory, policy, and market shifts, and it needs to be ensured that small DERs are given a level playing field with traditional resources. Legacy market processes such as unit-commitment problems were designed for a power grid consisting largely of centralized power plants. In contrast, DERs consist of many small devices with distinct operating characteristics that may or may not be connected at the transmission interconnection points, limiting their visibility to the independent system operators (ISOs) who operate wholesale electricity markets. This report details the development and initial results from a simulation platform that integrates state-of-the-art security-constrained unit commitment software, detailed feeder models, and a DER aggregator model to quantify potential DER integration issues. Quantitative results to date illustrate potential infeasible scheduling solutions from SCUC when the DERA includes aggregations of energy-limited energy storage resources. Likewise, if aggregations are not penalized for dispatch deviations, they may have incentives to deviate from the SCUC-determined resource schedules. Assumptions about the amount of aggregated demand response resources (DRRs) and the ability of DERAs to follow profit incentives have an important impact – DRRs have significant flexibility and can typically feasibly meet their SCUC schedule, but on the other hand, their profit incentives can cause unscheduled increases in load before and after DRR dispatch. Computation time results on the SCUC solver and simulation platform only show a modest increase in SCUC solution time as the number of DERAs is increased, but results to date only reflect the RTS-GMLC test system; results may show more significant solver slowdown in larger transmission systems. The largest contribution to simulation time is attributed to the DERA offer generation method, which is suggested for future improvements.

24 POWER TRANSMISSION AND DISTRIBUTION↗

NASA NTRS1982

On the application and extension of Harten's high resolution scheme

Extensions of a second order high resolution explicit method for the numerical computation of weak solutions of one dimensonal hyperbolic conservation laws are discussed. The main objectives were (1) to examine the shock resoluton of Harten's method for a two dimensional shock reflection problem, (2) to study the use of a high resolution scheme as a post-processor to an approximate steady state solution, and (3) to construct an implicit in the delta-form using Harten's scheme for the explicit operator and a simplified iteration matrix for the implicit operator.

Yee, H. C.↗

NASA NTRS1982

Methods of editing cloud and atmospheric layer affected pixels from satellite data

Practical methods of computer screening cloud-contaminated pixels from data of various satellite systems are proposed. Examples are given of the location of clouds and representative landscape features in HCMM spectral space of reflectance (VIS) vs emission (IR). Methods of screening out cloud affected HCMM are discussed. The character of subvisible absorbing-emitting atmospheric layers (subvisible cirrus or SCi) in HCMM data is considered and radiosonde soundings are examined in relation to the presence of SCi. The statistical characteristics of multispectral meteorological satellite data in clear and SCi affected areas are discussed. Examples in TIROS-N and NOAA-7 data from several states and Mexico are presented. The VIS-IR cluster screening method for removing clouds is applied to a 262, 144 pixel HCMM scene from south Texas and northeast Mexico. The SCi that remain after cluster screening are sited out by applying a statistically determined IR limit.

Nixon, P. R.↗

NASA NTRS1984

Generalized bilateral control of robot arms

This paper summarizes the theory of a new form of bilateral or force-reflecting manual control of remote robot (slave) arms. The mathematics of workspace representation, command structure, kinematic and dynamic control coordination required for implementing the new form of generalized bilateral control through computer programs is presented. The paper concludes with a brief description of implementation organization of the new system using a six-degree-of-freedom backdrivable hand controller, a PUMA 560 robot arm and a distributed net of microcomputers organized in two groups: one at the remote work site and one at the control station.

Bejczy, A. K.↗