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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Searching for low-lying multi-particle thresholds in lattice spectroscopy

We explore the Euclidean-time tails of odd-parity nucleon correlation functions in a search for the S-wave pion–nucleon scattering-state threshold contribution. The analysis is performed using 2+1 flavor 32{sup 3}×64 PACS-CS gauge configurations available via the ILDG. Correlation matrices composed with various levels of fermion source/sink smearing are used to project low-lying states. The consideration of 25,600 fermion propagators reveals the presence of more than one state in what would normally be regarded as an eigenstate-projected correlation function. This observation is in accord with the scenario where the eigenstates contain a strong mixing of single and multi-particle states but only the single particle component has a strong coupling to the interpolating field. Employing a two-exponential fit to the eigenvector-projected correlation function, we are able to confirm the presence of two eigenstates. The lower-lying eigenstate is consistent with a Nπ scattering threshold and has a relatively small coupling to the three-quark interpolating field. We discuss the impact of this small scattering-state contamination in the eigenvector projected correlation function on previous results presented in the literature. -- Highlights: • Correlation-matrix projected correlators reveal more than one state contributing. • Results are associated with strong mixing of single and multi-particle states in QCD. • A two-exponential fit confirms the presence of two QCD eigenstates. •The lower-lying eigenstate is consistent with a nucleon–pion scattering threshold. •The impact of this small contamination on the higher-lying state is examined.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2013

A Generalized Subspace Least Mean Square Method for High-resolution Accurate Estimation of Power System Oscillation Modes

A Generalized Subspace-Least Mean Square (GSLMS) method is presented for accurate and robust estimation of oscillation modes from exponentially damped power system signals. The method is based on orthogonality of signal and noise eigenvectors of the signal autocorrelation matrix. Performance of the proposed method is evaluated using Monte Carlo simulation and compared with Prony method. Test results show that the GSLMS is highly resilient to noise and significantly dominates Prony method in tracking power system modes under noisy environments.

Zhang, Peng↗
DOE OSTI2023

Phenomenology of the Prethermal Many-Body Localized Regime

The dynamical phase diagram of interacting disordered systems has seen substantial revision over the past few years. Theory must now account for a large prethermal many-body localized regime in which thermalization is extremely slow, but not completely arrested. We derive a quantitative description of these dynamics in short-ranged one-dimensional systems using a model of successive many-body resonances. Here, the model explains the decay timescale of mean autocorrelators, the functional form of the decay—a stretched exponential—and relates the value of the stretch exponent to the broad distribution of resonance timescales. The Jacobi method of matrix diagonalization provides numerical access to this distribution, as well as a conceptual framework for our analysis. The resonance model correctly predicts the stretch exponents for several models in the literature. Successive resonances may also underlie slow thermalization in strongly disordered systems in higher dimensions, or with long-range interactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1991

Post-glacial relaxation of a viscously stratified compressible mantle

The postglacial relaxation phenomenon of a viscously compressible nonself-gravitating spherical-shell model is investigated. Analytical solutions to an exponentially depth-dependent viscosity are developed with various types of compressible density models such as those with an exponential dependence of the radius and an algebraic-root dependence of the radius. The solutions of a viscously compressible multilayered model with constant thermodynamic properties and viscosity are developed by the propagator matrix method. The results show that inferences of deep mantle viscosity from postglacial rebound would be hampered by mantle compressibility for long-wavelength harmonics because of the smaller excitation of compressible eigenfunctions in the lower mantle. The relaxation times and velocity fields are more sensitive to higher viscosity contrast for the exponentially varying viscosity than for models with discrete jumps in the viscosity structure.

Wu, J.↗
DOE OSTI2019

Chemical Durability and Dissolution Kinetics of Iodoapatite in Aqueous Solutions

Understanding the long-term release of radionuclides from nuclear waste to the environment is critical for public acceptance and sustainability of nuclear energy. Iodoapatite, a synthetic material similar to mineral vanadinite proposed for radioactive iodine-129 immobilization, is employed in this study as a model system for iodine waste forms and ceramic waste forms in general to understand its long-term chemical durability. Semidynamic leaching experiments were performed in cap-sealed Teflon vessels to evaluate the chemical durability at temperatures from 20 to 90 degrees C and pH values from 4 to 9 using deionized water and pH buffer solutions. The leachates were analyzed using inductively coupled plasma-mass spectrometry. The leached surfaces were examined by X-ray diffraction, scanning electron microscopy, and Raman spectroscopy. Effects of test variables including surface-to-volume ratio, leachant replacement interval, and environmental variables including temperature and pH on the dissolution rate were systematically investigated. The activation energy of the dissolution was 16.9 ± 1.5 kJ/mol for the matrix elements and 34.4 ± 3.9 kJ/mol for the diffusive iodine release. The order of the pH effect on the dissolution rate as a power law exponent was 0.87 ± 0.08. The effect of the surface-to-volume ratio and replacement interval was approximated by a single exponential function rise to maximum. Fully parametrized models were then combined to predict iodine release rate under various conditions. The result suggests that the long-term iodine release is controlled by iodide diffusion when the matrix dissolution rate is very low in near neutral pH solutions and by matrix dissolution when the dissolution rate is high at low pH. The present study demonstrates a mechanistic approach to parametrize models that can be used to evaluate the performance of nuclear waste forms under various disposal environments.

36 MATERIALS SCIENCE↗
DOE OSTI2014

The rigorous stochastic matrix multiplication scheme for the calculations of reduced equilibrium density matrices of open multilevel quantum systems

Understanding the roles of the temporary and spatial structures of quantum functional noise in open multilevel quantum molecular systems attracts a lot of theoretical interests. I want to establish a rigorous and general framework for functional quantum noises from the constructive and computational perspectives, i.e., how to generate the random trajectories to reproduce the kernel and path ordering of the influence functional with effective Monte Carlo methods for arbitrary spectral densities. This construction approach aims to unify the existing stochastic models to rigorously describe the temporary and spatial structure of Gaussian quantum noises. In this paper, I review the Euclidean imaginary time influence functional and propose the stochastic matrix multiplication scheme to calculate reduced equilibrium density matrices (REDM). In addition, I review and discuss the Feynman-Vernon influence functional according to the Gaussian quadratic integral, particularly its imaginary part which is critical to the rigorous description of the quantum detailed balance. As a result, I establish the conditions under which the influence functional can be interpreted as the average of exponential functional operator over real-valued Gaussian processes for open multilevel quantum systems. I also show the difference between the local and nonlocal phonons within this framework. With the stochastic matrix multiplication scheme, I compare the normalized REDM with the Boltzmann equilibrium distribution for open multilevel quantum systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Secondary Ion Mass Spectrometry Bias on Isotope Ratios in Dolomite-Ankerite, Part I: δ 18 O Matrix Effects

Here, we document the development of a suite of carbonate mineral reference materials for calibrating SIMS determinations of δ 18 O in samples with compositions along the dolomite–ankerite solid solution series [CaMg(CO 3 ) 2 –CaFe(CO 3 ) 2 ]. Under routine operating conditions for the analysis of carbonates for δ 18 O with an IMS 1280 instrument (at WiscSIMS, University of Wisconsin, Madison), the magnitude of instrumental bias along the dolomite–ankerite series decreased exponentially by ~ 10‰ with increasing Fe-content in the dolomite structure, but appeared insensitive to minor Mn substitution (< 2.6 mol% Mn/(Ca+Mg+Fe+Mn)). The compositional dependence of bias (i.e., the sample matrix effect) was calibrated using the Hill equation, which relates bias to the Fe# of dolomite–ankerite (i.e., molar Fe/(Mg+Fe)) for thirteen reference materials (Fe# = 0.004–0.789); for calibrations employing either 10 or 3 μm diameter spot size measurements, this yielded residual values ≤ 0.3–0.4‰ relative to CRM NBS 19 for most reference materials in the suite. Analytical precision was ± 0.3‰ (2s) for 10-μm spots and ± 0.7‰ (2s) for 3-μm spots, based on the spot-to-spot repeatability of a drift monitor material that ‘bracketed’ each set of ten sample spot analyses. Analytical uncertainty for individual sample analyses was approximated by a combination of precision and calibration residual values (propagated in quadrature), suggesting an uncertainty of ± 0.5‰ (2s) for 10-μm spots and ± 1‰ (2s) for 3-μm spots.

58 GEOSCIENCES↗
DOE OSTI2021

Adiabatic quantum decoherence in many non-interacting subsystems induced by the coupling with a common boson bath

Highlights: • System–environment quantum correlation: a main solid state NMR decoherence channel. • Non-separable system–environment model yields realistic spin decoherence rates. • New open quantum system approach explains irreversible decay of refocused NMR echoes. • Adiabatic quantum decoherence is inherently irreversible and eigen-selective. This work addresses adiabatic quantum decoherence of many-body spin systems coupled with a boson field in the framework of open quantum systems theory. We generalize the traditional spin-boson model by considering a system–environment interaction Hamiltonian that represents a partition of non-interacting subsystems and highlights the collective correlation that appears exclusively due to the coupling with a common environment. Remarkably, this simple, exactly solvable model encompasses relevant aspects of a many-body open quantum system and features the subtle quantum effects that arise when the size scales up to a macroscopic level. We derive an analytical expression for the time dependence of the density matrix elements (in the preferred basis) without assuming coarse-graining. The resulting decoherence function is eigen-selective and is a complex exponential whose exponent has a real part that introduces a decay similar to that in the spin-boson model. On the contrary, the imaginary part depends on the quantum numbers and geometry of the whole partition and does not reflect the system temperature. Motivated by decoherence in solid-state NMR, and in search of realistic numerical estimations, we apply the theoretical results to a partition of dipole-coupled spin pairs in contact with a common phonon bath, using typical parameters of hydrated salts. The proposal allows estimating the decoherence time scale in terms of the system physical constants: sound velocity and eigenvalue distribution width. As a significant novelty, the decoherence function phase depends on the eigenvalue distribution throughout the sample. It plays the leading role, overshadowing the mechanism associated with the bath thermal state. Finally, we apply the formalism to describe decoherence in the “magic echo” NMR reversal experiment. We find that the system–environment correlation explains the origin of irreversibility, and both the decoherence rate value and its dependence on the dipolar frequency, are remarkably similar to the experiment.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Complex network approach to fractional time series

In order to extract correlation information inherited in stochastic time series, the visibility graph algorithm has been recently proposed, by which a time series can be mapped onto a complex network. We demonstrate that the visibility algorithm is not an appropriate one to study the correlation aspects of a time series. We then employ the horizontal visibility algorithm, as a much simpler one, to map fractional processes onto complex networks. The degree distributions are shown to have parabolic exponential forms with Hurst dependent fitting parameter. Further, we take into account other topological properties such as maximum eigenvalue of the adjacency matrix and the degree assortativity, and show that such topological quantities can also be used to predict the Hurst exponent, with an exception for anti-persistent fractional Gaussian noises. To solve this problem, we take into account the Spearman correlation coefficient between nodes' degrees and their corresponding data values in the original time series.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1990

Spectral simulation of unsteady compressible flow past a circular cylinder

An unsteady compressible viscous wake flow past a circular cylinder was successfully simulated using spectral methods. A new approach in using the Chebyshev collocation method for periodic problems is introduced. It was further proved that the eigenvalues associated with the differentiation matrix are purely imaginary, reflecting the periodicity of the problem. It was been shown that the solution of a model problem has exponential growth in time if improper boundary conditions are used. A characteristic boundary condition, which is based on the characteristics of the Euler equations of gas dynamics, was derived for the spectral code. The primary vortex shedding frequency computed agrees well with the results in the literature for Mach = 0.4, Re = 80. No secondary frequency is observed in the power spectrum analysis of the pressure data.

Don, Wai-Sun↗
DOE OSTI2024

Spectral scheme for atomic structure calculations in density functional theory

In this study, we present a spectral scheme for atomic structure calculations in pseudopotential Kohn-Sham density functional theory. In particular, after applying an exponential transformation of the radial coordinates, we employ global polynomial interpolation on a Chebyshev grid, with derivative operators approximated using the Chebyshev differentiation matrix, and integrations using Clenshaw-Curtis quadrature. We demonstrate the accuracy and efficiency of the scheme through spin-polarized and unpolarized calculations for representative atoms, while considering local, semilocal, and hybrid exchange-correlation functionals. In particular, we find that $\mathcal{O}$(200) grid points are sufficient to achieve an accuracy of 1 microhartree in the eigenvalues for optimized norm conserving Vanderbilt pseudopotentials spanning the periodic table from atomic number Ζ = 1 to 83.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2011

Nuclear Excitation by a Strong Short Laser Pulse

We derive the conditions on laser energy and photon number under which a short strong laser pulse excites a collective nuclear mode. We use the Giant Dipole Resonance as a representative example, and a random-matrix description of the fine-structure states and perturbation theory as tools. We identify the relevant observable as the nuclear time-decay function. That function is the Fourier transform of the autocorrelation function of the associated scattering matrix and contains information not otherwise available. We evaluate that function in specific cases and show that it may deviate significantly from an exponential.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1983

Slant path attenuation and cross-polarization prediction

The accuracy with which slant-path attenuation and cross-polarization are predicted using differential reflectivity (ZDR) radar data is discussed. Consideration is given to the use of generalized relationships between radar reflectivity (Z), ZDR, and rainfall rate (R); and between R, attenuation, and cross-polarization (XPD) on a slant path. The forward-scatter matrix which is used to calculate the slant path attenuation and XPD is described. It is shown that the use of a double exponential drop size distribution and forward-scatter matrices improves the accuracy of the prediction of slant-path attenuation and XPD. Data obtained with the VPI & SU S-band radar, using slow switching between orthorzonal polarizations is presented. The results are illustrated in graphs.

Pratt, T.↗
DOE OSTI2011

Space-time phase transitions in the totally asymmetric simple exclusion process

One can drive a system away from equilibrium by brining it in contact with reservoirs at a different temperature or chemical potential; as a result, heat or particle currents will develop. Recently, the interest in the fluctuations of these currents has increased considerably, both from a theoretical and an experimental point of view. We studied current fluctuations in the Totally Asymmetric Simple Exclusion Process (TASEP), which consists of a one-dimensional lattice in which each site is either empty or occupied by at most one particle. The particles enter the lattice with rate {alpha}, move to the right in the bulk of the lattice with rate 1, and exit the lattice with rate {beta}, provided these moves are allowed by the exclusion statistics. In our work, the current is then taken to be equal to the total number of particles that has passed through all bonds up to a certain time. Using a powerful numerically exact technique called the Density Matrix Renormalization Group (DMRG), we were able to obtain results for the first three cumulants of the current and their time dependence in the various phases of the TASEP (determined by the values of {alpha} and {beta}). Furthermore, by studying ensenbles of histories weighted by an exponential function of the current, we found that the TASEP displays a space-time phase transition.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
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 OSTI2015

Correction of absorption-edge artifacts in polychromatic X-ray tomography in a scanning electron microscope for 3D microelectronics

X-ray tomography is widely used in materials science. However, X-ray scanners are often based on polychromatic radiation that creates artifacts such as dark streaks. We show this artifact is not always due to beam hardening. It may appear when scanning samples with high-Z elements inside a low-Z matrix because of the high-Z element absorption edge: X-rays whose energy is above this edge are strongly absorbed, violating the exponential decay assumption for reconstruction algorithms and generating dark streaks. A method is proposed to limit the absorption edge effect and is applied on a microelectronic case to suppress dark streaks between interconnections.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Two-color polarization spectroscopy measurements of Zeeman state-to-state collision induced transitions of nitric oxide in binary gas mixtures

We investigated collision induced transitions in the (0, 0) band of the A2Σ+–X2Π electronic transition of nitric oxide (NO) using two-color polarization spectroscopy (TCPS). Two sets of TCPS spectra for 1% NO, diluted in different buffer gases at 295 K and 1 atm, were obtained with the pump beam tuned to the R11(11.5) and OP12(1.5) transitions. The buffer gases were He, Ar, and N2. The probe was scanned while the pump beam was tuned to the line center. Theoretical TCPS spectra, calculated by solving the density matrix formulation of the time-dependent Schrödinger wave equation, were compared with the experimental spectra. A collision model based on the modified exponential-gap law was used to model the rotational level-to-rotational level collision dynamics. A model for collisional transfer from an initial to a final Zeeman state was developed based on the difference in cosine of the rotational quantum number J projection angle with the z-axis for the two Zeeman states. Rotational energy transfer rates and Zeeman state collisional dynamics were varied to obtain good agreement between theory and experiment for the two different TCPS pump transitions and for the three different buffer gases. One key finding, in agreement with quasi-classical trajectory calculations, is that the spin-rotation changing transition rate in the A2Σ+ level of NO is almost zero for rotational quantum numbers ≥8. It was necessary to set this rate to near zero to obtain agreement with the TCPS spectra.

Chemistry↗
DOE OSTI2013

Extending BEAMS to incorporate correlated systematic uncertainties

New supernova surveys such as the Dark Energy Survey, Pan-STARRS and the LSST will produce an unprecedented number of photometric supernova candidates, most with no spectroscopic data. Avoiding biases in cosmological parameters due to the resulting inevitable contamination from non-Ia supernovae can be achieved with the BEAMS formalism, allowing for fully photometric supernova cosmology studies. Here we extend BEAMS to deal with the case in which the supernovae are correlated by systematic uncertainties. The analytical form of the full BEAMS posterior requires evaluating 2{sup N} terms, where N is the number of supernova candidates. This 'exponential catastrophe' is computationally unfeasible even for N of order 100. We circumvent the exponential catastrophe by marginalising numerically instead of analytically over the possible supernova types: we augment the cosmological parameters with nuisance parameters describing the covariance matrix and the types of all the supernovae, τ{sub i}, that we include in our MCMC analysis. We show that this method deals well even with large, unknown systematic uncertainties without a major increase in computational time, whereas ignoring the correlations can lead to significant biases and incorrect credible contours. We then compare the numerical marginalisation technique with a perturbative expansion of the posterior based on the insight that future surveys will have exquisite light curves and hence the probability that a given candidate is a Type Ia will be close to unity or zero, for most objects. Although this perturbative approach changes computation of the posterior from a 2{sup N} problem into an N{sup 2} or N{sup 3} one, we show that it leads to biases in general through a small number of misclassifications, implying that numerical marginalisation is superior.

79 ASTRONOMY AND ASTROPHYSICS↗