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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,351 records · Page 75
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Quantum simulation of real-space dynamics

Quantum simulation is a prominent application of quantum computers. While there is extensive previous work on simulating finite-dimensional systems, less is known about quantum algorithms for real-space dynamics. We conduct a systematic study of such algorithms. In particular, we show that the dynamics of a d-dimensional Schrödinger equation with η particles can be simulated with gate complexity O ~ (ηdFpoly(log(g'/ϵ))), where ϵ is the discretization error, g' controls the higher-order derivatives of the wave function, and F measures the time-integrated strength of the potential. Compared to the best previous results, this exponentially improves the dependence on ϵ and g' from poly(g'/ϵ) to poly(log(g'/ϵ)) and polynomially improves the dependence on T and d, while maintaining best known performance with respect to η. For the case of Coulomb interactions, we give an algorithm using η 3 (d + η)Tpoly(log(ηdTg'/(Δϵ)))/Δ one- and two-qubit gates, and another using η 3 (4d) d/2 Tpoly(log(ηdTg'/(Δϵ)))/Δ one- and two-qubit gates and QRAM operations, where T is the evolution time and the parameter Δ regulates the unbounded Coulomb interaction. We give applications to several computational problems, including faster real-space simulation of quantum chemistry, rigorous analysis of discretization error for simulation of a uniform electron gas, and a quadratic improvement to a quantum algorithm for escaping saddle points in nonconvex optimization.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Frequency-domain hot-wire sensor and 3D model for thermal conductivity measurements of reactive and corrosive materials at high temperatures

High temperature solids and liquids are becoming increasingly important in next-generation energy and manufacturing systems that seek higher efficiencies and lower emissions. Accurate measurements of thermal conductivity at high temperatures are required for the modeling and design of these systems, but commonly employed time-domain measurements can have errors from convection, corrosion, and ambient temperature fluctuations. Here, we describe the development of a frequency-domain hot-wire technique capable of accurately measuring the thermal conductivity of solid and molten compounds from room temperature up to 800 °C. Therefore, by operating in the frequency-domain, we can lock into the harmonic thermal response of the material and reject the influence of ambient temperature fluctuations, and we can keep the probed volume below 1 µl to minimize convection. The design of the microfabricated hot-wire sensor, electrical systems, and insulating wire coating to protect against corrosion is covered in detail. Furthermore, we discuss the development of a full three-dimensional multilayer thermal model that accounts for both radial conduction into the sample and axial conduction along the wire and the effect of wire coatings. The 3D, multilayer model facilitates the measurement of small sample volumes important for material development. A sensitivity analysis and an error propagation calculation of the frequency-domain thermal model are performed to demonstrate what factors are most important for thermal conductivity measurements. Finally, we show thermal conductivity measurements including model data fitting on gas (argon), solid (sulfur), and molten substances over a range of temperatures.

47 OTHER INSTRUMENTATION↗
NASA NTRS2002

Higher Order, Hybrid BEM/FEM Methods Applied to Antenna Modeling

In this presentation, the authors address topics relevant to higher order modeling using hybrid BEM/FEM formulations. The first of these is the limitation on convergence rates imposed by geometric modeling errors in the analysis of scattering by a dielectric sphere. The second topic is the application of an Incomplete LU Threshold (ILUT) preconditioner to solve the linear system resulting from the BEM/FEM formulation. The final tOpic is the application of the higher order BEM/FEM formulation to antenna modeling problems. The authors have previously presented work on the benefits of higher order modeling. To achieve these benefits, special attention is required in the integration of singular and near-singular terms arising in the surface integral equation. Several methods for handling these terms have been presented. It is also well known that achieving ~he high rates of convergence afforded by higher order bases may als'o require the employment of higher order geometry models. A number of publications have described the use of quadratic elements to model curved surfaces. The authors have shown in an EFIE formulation, applied to scattering by a PEC .sphere, that quadratic order elements may be insufficient to prevent the domination of modeling errors. In fact, on a PEC sphere with radius r = 0.58 Lambda(sub 0), a quartic order geometry representation was required to obtain a convergence benefi.t from quadratic bases when compared to the convergence rate achieved with linear bases. Initial trials indicate that, for a dielectric sphere of the same radius, - requirements on the geometry model are not as severe as for the PEC sphere. The authors will present convergence results for higher order bases as a function of the geometry model order in the hybrid BEM/FEM formulation applied to dielectric spheres. It is well known that the system matrix resulting from the hybrid BEM/FEM formulation is ill -conditioned. For many real applications, a good preconditioner is required to obtain usable convergence from an iterative solver. The authors have examined the use of an Incomplete LU Threshold (ILUT) preconditioner . to solver linear systems stemming from higher order BEM/FEM formulations in 2D scattering problems. Although the resulting preconditioner provided aD excellent approximation to the system inverse, its size in terms of non-zero entries represented only a modest improvement when compared with the fill-in associated with a sparse direct solver. Furthermore, the fill-in of the preconditioner could not be substantially reduced without the occurrence of instabilities. In addition to the results for these 2D problems, the authors will present iterative solution data from the application of the ILUT preconditioner to 3D problems.

Fink, P. W.↗
NASA NTRS1985

Geodesy by radio interferometry - Effects of atmospheric modeling errors on estimates of baseline length

Analysis of very long baseline interferometry data indicates that systematic errors in prior estimates of baseline length, of order 5 cm for approximately 8000-km baselines, were due primarily to mismodeling of the electrical path length of the troposphere and mesosphere ('atmospheric delay'). Here observational evidence for the existence of such errors in the previously used models for the atmospheric delay is discussed, and a new 'mapping' function for the elevation angle dependence of this delay is developed. The delay predicted by this new mapping function differs from ray trace results by less than approximately 5 mm, at all elevations down to 5 deg elevation, and introduces errors into the estimates of baseline length of less than about 1 cm, for the multistation intercontinental experiment analyzed here.

Davis, J. L.↗
DOE OSTI2019

Comment on “Solubilities of ammonia in basic imidazolium ionic liquids” [Fluid Phase Equilib. 297 (2010) 34–39]

The enthalpies of solvation of ammonia in imidazolium-based ionic liquids (and other associated thermodynamic properties) are re-analyzed based on the data of [Fluid Phase Equilib. 297 (2010) 34–39], correcting numerical errors in the original analysis. In contrast to the original conclusions, the re-analyzed data demonstrates that the enthalpy of solvation is not a strong function of alkyl chain length. Here, the errors and uncertainties of the analysis procedure are also discussed, suggesting that the strong observed temperature dependence of enthalpy may in fact be an artifact of the systematic neglect of the non-ideality of the ammonia solute.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Method for Rapid Modeling of Distortion in Laser Powder Bed Fusion Metal Additive Manufacturing Parts

The simulation and modeling of part-level distortion and residual stress in diverse metal additive manufacturing (AM) geometries has great potential to enable the rapid adoption of this technology in engineering design. Moreover, the use of additive manufacturing component libraries (CLs) offer a computationally efficient means of quantifying these part-level defects resultant from AM processing. We report on how the individual simulations of simple shapes, potential entries in a CL, can be superimposed to provide an indication of distortion and residual stresses in complex geometries. Laser powder bed fusion AM was used to construct test geometries of varied shapes and their combinations in the form of CLs in an effort to characterize location-dependent and feature-dependent distortion distributions. Blue light scanning was used to experimentally measure 3D distortions in order to investigate the interaction between the component shapes and local boundary conditions. Overall, part-level distortions were highly dependent on test component geometry, local boundary conditions, and shape combination. Commercial finite element software was used to verify experimental trends and to make predictions of distortion. The use of CLs resulted in over 20 times savings in computational cost while reproducing overall trends in distortion for test geometry assemblies. Therefore, it is anticipated that the use of CLs for L-PBF AM geometries has demonstrated potential to facilitate efficient simulations of full component AM assemblies, thereby reducing the need for costly trial-and-error-type experimental analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Anomalous behavior in high-pressure carbonaceous sulfur hydride

A new experimental study reported behavior in a high-pressure carbon-sulfur-hydrogen system that has been interpreted by the authors as superconductivity at room temperature. The sudden change of electrical resistance at a critical temperature and the change of the R vs. T behavior with an applied magnetic field point to superconductivity. This is a very exciting study in one of the most important areas of science, hence, it is crucial for the community to investigate these findings and hopefully reproduce these results. In this paper, we present calculations that expand upon the arguments put forth, and offer some speculations about physical mechanisms that might explain the observed data. Here, we show that there are errors in the analysis presented in the experimental paper, and with the correct analysis, the reported R vs. T data significantly deviate from the expected behavior. In particular, the extremely sharp change in resistance at the superconducting transition is not consistent with a strongly type II superconductor.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Evaluating the evidence for exponential quantum advantage in ground-state quantum chemistry

Due to intense interest in the potential applications of quantum computing, it is critical to understand the basis for potential exponential quantum advantage in quantum chemistry. Here we gather the evidence for this case in the most common task in quantum chemistry, namely, ground-state energy estimation, for generic chemical problems where heuristic quantum state preparation might be assumed to be efficient. The availability of exponential quantum advantage then centers on whether features of the physical problem that enable efficient heuristic quantum state preparation also enable efficient solution by classical heuristics. Through numerical studies of quantum state preparation and empirical complexity analysis (including the error scaling) of classical heuristics, in both ab initio and model Hamiltonian settings, we conclude that evidence for such an exponential advantage across chemical space has yet to be found. While quantum computers may still prove useful for ground-state quantum chemistry through polynomial speedups, it may be prudent to assume exponential speedups are not generically available for this problem.

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

Variational quantum state eigensolver

Extracting eigenvalues and eigenvectors of exponentially large matrices will be an important application of near-term quantum computers. The variational quantum eigensolver (VQE) treats the case when the matrix is a Hamiltonian. Here, we address the case when the matrix is a density matrix ρ. We introduce the variational quantum state eigensolver (VQSE), which is analogous to VQE in that it variationally learns the largest eigenvalues of ρ as well as a gate sequence V that prepares the corresponding eigenvectors. VQSE exploits the connection between diagonalization and majorization to define a cost function C=Tr(ρ~H) where H is a non-degenerate Hamiltonian. Due to Schur-concavity, C is minimized when ρ~=VρV† is diagonal in the eigenbasis of H. VQSE only requires a single copy of ρ (only n qubits) per iteration of the VQSE algorithm, making it amenable for near-term implementation. We heuristically demonstrate two applications of VQSE: (1) Principal component analysis, and (2) Error mitigation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Quantifying motion blur by imaging shock front propagation with broadband and narrowband X-ray sources

Time-integrated radiography using MeV Bremsstrahlung X-ray sources is the norm for imaging during system-level testing of components and structures under dynamic condition. One source of error in the analysis of the time-integrated radiography data sets stems from motion blur which smears out sharp interfaces to a greater degree with longer exposure times, which become necessary to provide sufficient signal-to-noise with low X-ray penetration of objects of interest. To quantify motion blur, a 1D shock wave through PMMA was investigated experimentally at The Dynamic Compression Sector at The Advanced Photon Source (DCS@APS) with tapered broadband and 25.46 ± 1.06 keV narrowband X-rays. Four cameras with different exposure times were used for each experiment to compare the effect that exposure time has on motion blur. In addition, our methodology to accurately simulate motion blur in terms of transmission and shape is presented and compared to our experimental results and quantified. There is a high level of agreement between the experimental and simulation results across the range of data sets investigated in this study with a percent difference range of 0.29–1.31% for the four shots. The methodology of this work serves as a steppingstone towards a physically validated model that could be used in conjunction with experimental results to deconvolve physical parameters, densities, and interfaces of interest in a way that would not be possible with experimental results alone.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Prediction challenge: First principles simulation of the ultrafast electron diffraction spectrum of cyclobutanone

Computer simulation has long been an essential partner of ultrafast experiments, allowing the assignment of microscopic mechanistic detail to low-dimensional spectroscopic data. However, the ability of theory to make a priori predictions of ultrafast experimental results is relatively untested. Herein, as a part of a community challenge, we attempt to predict the signal of an upcoming ultrafast photochemical experiment using state-of-the-art theory in the context of preexisting experimental data. Specifically, we employ ab initio Ehrenfest with collapse to a block mixed quantum–classical simulations to describe the real-time evolution of the electrons and nuclei of cyclobutanone following excitation to the 3s Rydberg state. The gas-phase ultrafast electron diffraction (GUED) signal is simulated for direct comparison to an upcoming experiment at the Stanford Linear Accelerator Laboratory. Following initial ring-opening, dissociation via two distinct channels is observed: the C3 dissociation channel, producing cyclopropane and CO, and the C2 channel, producing CH2CO and C2H4. Direct calculations of the GUED signal indicate how the ring-opened intermediate, the C2 products, and the C3 products can be discriminated in the GUED signal. We also report an a priori analysis of anticipated errors in our predictions: without knowledge of the experimental result, which features of the spectrum do we feel confident we have predicted correctly, and which might we have wrong?

Chemistry↗
DOE OSTI2020

Quantum approximate optimization of the long-range Ising model with a trapped-ion quantum simulator

Quantum computers and simulators may offer significant advantages over their classical counterparts, providing insights into quantum many-body systems and possibly improving performance for solving exponentially hard problems, such as optimization and satisfiability. Here, we report the implementation of a low-depth Quantum Approximate Optimization Algorithm (QAOA) using an analog quantum simulator. We estimate the ground-state energy of the Transverse Field Ising Model with long-range interactions with tunable range, and we optimize the corresponding combinatorial classical problem by sampling the QAOA output with high-fidelity, single-shot, individual qubit measurements. We execute the algorithm with both an exhaustive search and closed-loop optimization of the variational parameters, approximating the ground-state energy with up to 40 trapped-ion qubits. We benchmark the experiment with bootstrapping heuristic methods scaling polynomially with the system size. We observe, in agreement with numerics, that the QAOA performance does not degrade significantly as we scale up the system size and that the runtime is approximately independent from the number of qubits. We finally give a comprehensive analysis of the errors occurring in our system, a crucial step in the path forward toward the application of the QAOA to more general problem instances.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Complete quantification of parametric uncertainties in ( d , p ) transfer reactions

Deuteron-induced transfer reactions are a popular probe in nuclear structure and nuclear astro physics studies. The interpretation of these transfer measurements relies on reaction theory that takes as input effective interactions between the nucleons and the target nucleus. Previous work quantified the uncertainty associated with the optical potentials between the nucleons and the target. In this study, we extend that work by also including the parameters of the mean field associated with the overlap function of the final bound state, thus obtaining the full parametric uncertainty on transfer observables. We use Bayesian Markov Chain Monte Carlo simulations to obtain parameter posterior distributions. We use elastic-scattering cross sections to constrain the optical potential parameters and use the asymptotic normalization coefficient of the final state to constrain the bound state interaction. We then propagate these posteriors to the transfer angular distributions and obtain confidence intervals for this observable. We study (d,p) reactions on 14 C, 16 O, and 48 Ca at energies in the range $E$ $d$ = 7 - 24 MeV. Our results show a strong reduction in uncertainty by using the asymptotic normalization coefficient as a constraint, particularly for those reactions most sensitive to ambiguities in the mean field. For those reactions, the importance of constraining the bound state interaction is equal to that of constraining the optical potentials. Furthermore, the case of 14 C is an outlier because the cross section is less sensitive to the nuclear interior. When minimal constraints are used on the parameters of the nucleon-target interaction, the 1σ uncertainties on the differential cross sections are large (~ 500-100%). However, if elastic-scattering data and the asymptotic normalization coefficient are used in the analysis, with an error of 10% (5%), this uncertainty reduces to ~ 30% (~ 15%).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Visual Analytics of Performance of Quantum Computing Systems and Circuit Optimization

Driven by potential exponential speedups in business, security, and scientific scenarios, interest in quantum computing is surging. This interest feeds the development of quantum computing hardware, but several challenges arise in optimizing application performance for hardware metrics (e.g., qubit coherence and gate fidelity). In this work, we describe a visual analytics approach for analyzing the performance properties of quantum devices and quantum circuit optimization. Our approach allows users to explore spatial and temporal patterns in quantum device performance data and it computes similarities and variances in key performance metrics. Detailed analysis of the error properties characterizing individual qubits is also supported. We also describe a method for visualizing the optimization of quantum circuits. The resulting visualization tool allows researchers to design more efficient quantum algorithms and applications by increasing the interpretability of quantum computations.

Chae, Junghoon↗
DOE OSTI2024

Taylor-Expansion-Based Robust Power Flow in Unbalanced Distribution Systems: A Hybrid Data-Aided Method

Traditional power flow methods often adopt certain assumptions designed for passive balanced distribution systems, thus lacking practicality for unbalanced operation. moreover, their computation accuracy and efficiency are heavily subject to unknown errors and bad data in measurements or prediction data of distributed energy resources (ders). to address these issues, this paper proposes a hybrid data-aided robust power flow algorithm in unbalanced distribution systems, which combines taylor series expansion knowledge with a data-driven regression technique. the proposed method initiates a linearization power flow model to derive an explicitly analytical solution by modified taylor expansion. to mitigate the approximation loss that surges due to the der integration and bad data, we further develop a data-aided robust support vector regression approach to estimate the errors efficiently. comparative analysis in the 13-bus and 123-bus ieee unbalanced feeders shows that the proposed hybrid algorithm achieves superior computational efficiency, with guaranteed accuracy and robustness against outliers.

data-driven↗
DOE OSTI2023

zPerf: A Statistical Gray-Box Approach to Performance Modeling and Extrapolation for Scientific Lossy Compression

With the scaling up of simulation-based scientific discovery on high-performance computing systems, the disparity between compute and I/O has increased, forcing domain scientists to save only a small amount of simulation data to persistent storage. This can result in the loss of essential physics fields that are needed for data analysis. While error-bounded lossy compression has made tremendous progress in bridging the gap between compute and I/O, the lack of understanding of compression performance remains a key hurdle to its wide adoption. Here, in this work, we present zPerf, a statistical gray-box performance modeling approach for scientific lossy compression. Our contributions are threefold: 1) We develop zPerf to estimate the performance of lossy compression techniques, based on in-depth understanding and statistical modeling for data features and core compression metrics; 2) We demonstrate the in-detailed implementation of zPerf using two case studies, where we derive the performance modeling for SZ and ZFP, two leading lossy compressors; 3) We evaluate the effectiveness of zPerf on real-world datasets across various domains. Based on the evaluation, we demonstrate the efficacy of the zPerf performance model; 4) We further discuss three case studies where zPerf is applied to extrapolate the compression ratio of SZ and ZFP with alternative encoding schemes as well as ZFP with an alternative transform scheme. Through the case studies, we demonstrate the potential of zPerf for exploring the design space of lossy compression, which has hardly been studied in the literature.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

RF transient analysis and stabilization of the phase and energy of the proposed PIP-II LINAC

Here, this paper describes a recent effort to develop and benchmark a simulation tool for the analysis of RF transients and their compensation in an H- linear accelerator. Existing tools in this area either focus on electron LINACs or lack fundamental details about the LLRF system that are necessary to provide realistic performance estimates. In our paper we begin with a discussion of our computational models followed by benchmarking with existing beam-dynamics codes and measured data. We then analyze the effect of RF transients and their compensation in the PIP-II LINAC, followed by an analysis of calibration errors and how a Newton’s Method based feedback scheme can be used to regulate the beam energy to within the specified limits.

43 PARTICLE ACCELERATORS↗