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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Spin–Orbit Matrix Elements for a Combined Spin-Flip and IP/EA approach

We introduce a practical approach for computing the Breit–Pauli spin–orbit matrix elements of multiconfigurational systems with both spin and spatial degeneracies based on our recently developed RAS-nSF-IP/EA method (Houck, S. E.; et al. J. Chem. Theory Comput. 2019, 15, 2278). The spin–orbit matrix elements over all the multiplet components are computed using a single one-particle reduced density matrix as a result of the Wigner–Eckart theorem. A mean field spin–orbit approximation was used to account for the two-electron contributions. Basis set dependence as well as the effect of including additional excitations is presented. The effect of correlating the core and semicore orbitals is also examined. Surprisingly accurate results are obtained for spin–orbit coupling constants, despite the fact that the efficient wave function approximations we research neglect the bulk of dynamical correlation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Density Matrix Implementation of the Fermi–Löwdin Orbital Self-Interaction Correction Method

The Fermi–Löwdin orbital self-interaction correction (FLOSIC) method effectively provides a transformation from canonical orbitals to localized Fermi–Löwdin orbitals which are used to remove the self-interaction error in the Perdew–Zunger (PZ) framework. This transformation is solely determined by a set of points in space, called Fermi–Löwdin descriptors (FODs), and the occupied canonical orbitals or the density matrix. In this work, we provide a detailed workflow for the implementation of the FLOSIC method for removal of self-interaction error in DFT calculations in an orbital-by-orbital basis that takes advantage of the unitary invariant nature of the FLOSIC method. In this way, it is possible to cast the self-consistent energy minimization at fixed FODs in the same manner than standard Kohn–Sham with one additional term in the Kohn–Sham Hamiltonian that introduces the PZ self-interaction correction. Each energy minimization iteration is divided in two substeps, one for the density matrix and one for the FODs. Expressions for the effective Kohn–Sham matrix and FOD gradients are provided such that its implementation is suitable for most electronic structure codes. Here, we analyze the convergence characteristics of the algorithm and present applications for the evaluation of NMR shielding constants and real-time time-dependent DFT simulations based on the Liouville–von Neumann equation to calculate excitation energies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Binary Cation Matrix Electrolyte and Its Effect on Solid Electrolyte Interphase Suppression and Evolution of Si Anode

An unstable solid electrolyte interphase (SEI) has been recognized as one of the biggest challenges to commercializing silicon (Si) anodes for high-energy-density batteries. This work thoroughly investigates a binary cation matrix of Mg 2+ +Li + electrolyte and its role in SEI development, suppression, and evolution of a Si anode. Findings demonstrate that introducing Mg ions dramatically reduces the SEI growth before lithiation occurs, primarily due to the suppression of solvent reduction, particularly ethylene carbonate (EC) reduction. The Mg 2+ alters the Li + cation solvation environment as EC preferably participates in the oxophyllic Mg 2+ solvation sheath, thereby altering the solvent reduction process, resulting in a distinct SEI formation mechanism. The initial SEI formation before lithiation is reduced by 70% in the electrolyte with the presence of Mg 2+ cations. While the SEI continues to develop in the postlithiation, the inclusion of Mg ions results in an approximately 80% reduction in the postlithiation SEI growth. Continuous electrochemical cycling reveals that Mg 2+ plays a crucial role in stabilizing the deep-lithiated Si phases, which effectively mitigates side reactions, resulting in controlled SEI growth and stable interphase while eliminating complex Li x Si y formation. Mg ions promote the development of a notably more rigid and homogeneous SEI, characterized by a reduced dissipation (ΔD) in the Mg 2+ +Li + ion matrix compared to the solely Li + system. In conclusion, this report reveals how the Mg 2+ +Li + ion matrix affects the SEI evolution, viscoelastic properties, and electrochemical behavior at the Si interface in real time, laying the groundwork for devising strategies to enhance the performance and longevity of Si-based next-generation battery systems.

25 ENERGY STORAGE↗
DOE OSTI2020

Luminescence relaxation dynamics for planar and rolled-up CdSe nanocrystals in a photonic-crystal matrix

Samples of inverted photonic-crystal films, containing planar and rolled-up (in the form of scrolls) CdSe nanocrystals, are studied. The transmission spectra of these structures are recorded. These spectra (along with the change in colour) confirm the incorporation of nanocrystals into the films. The photoluminescence decay dynamics is investigated. It is shown that the photonic-crystal matrix affects significantly the luminescence kinetics of nanostructures. The differences in the decay curves measured for nanocrystals in a photonic-crystal matrix and for their ensemble on a glass substrate are explained by the influence of the photonic-crystal stop band and the orientational effect of crystalline matrix, which orients anisotropic nanocrystals and prevents them from aggregation. The results obtained may be important for potential applications in optoelectronic devices. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Separation and determination of ultratrace rhenium quantities in molybdenum matrix

The production of very pure molybdenum, free of Re even at ultratrace levels, is extremely important in meeting target purity specifications during the production of 99 Mo for medical applications. Here we propose two methods for separating ultratrace levels of Re from a bulk Mo matrix using either solvent extraction or extraction chromatography, combined with inductively coupled plasma quadrupole mass spectrometry (ICP-MS) detection. Re is extracted (D > 70) from solutions in sulfuric acid as a complex with tri-n-butyl phosphate. Scrubbing and washing steps result in total decontamination factors for Mo up to 1,700 for solvent extraction and 3,500 for extraction chromatography. Re is stripped into a 3 M NH 4 OH matrix and analyzed by ICP-MS. Detection (L D ) and quantification (L Q ) limits were optimized by matrix-matching to allow detection of Re in strip solutions at levels of L D = 0.1 ng Re/g-Mo and L Q = 0.3 ng Re/g-Mo in Mo powder samples. By employing these two extraction methods, excellent recoveries of Re from bulk Mo are achieved, and the L Q is improved by a factor of 5 x 10 4 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Dependence of Heat Removal Rate of Pebble-Based Rods on Inter-Pebble Matrix Fill Fraction

Carbon pebble rods are a promising candidate for use in high heat flux regions of magnetic fusion energy reactor walls. Under high (10 – 50 MW/m 2 ) heat loads, carbon pebble rods release hot pebbles from the exposed surface, carrying away heat as the pebble rod surface recedes. In this work, we show that the surface recession rate during heating can be adjusted by changing the mechanical strength of the extruded rods, modifying the heat removal rate; this is accomplished here by varying the fill fraction of the inter-pebble matrix. A three-dimensional finite element model is presented that captures many experimental observations, including the sphere temperature and the surface recession rate. The model predicts that pebble release is caused by thermally driven crack propagation through the matrix and that the matrix strength against breaking is the single most important material parameter setting the pebble release rate; this prediction is supported by experimental results.

36 MATERIALS SCIENCE↗
DOE OSTI2020

The matrix product approximation for the dynamic cavity method

Stochastic dynamics of classical degrees of freedom, defined on vertices of locally tree-like graphs, can be studied in the framework of the dynamic cavity method which is exact for tree graphs. Such models correspond for example to spin-glass systems, Boolean networks, neural networks, and other technical, biological, and social networks. The central objects in the cavity method are edge messages—conditional probabilities of two vertex variable trajectories. In this paper, we discuss a rather pedagogical derivation for the dynamic cavity method, give a detailed account of the novel matrix product edge message (MPEM) algorithm for the solution of the dynamic cavity equation as introduced, and present optimizations and extensions. Matrix product approximations of the edge messages are constructed recursively in an iteration over time. Computation costs and precision can be tuned by controlling the matrix dimensions of the MPEM in truncations. Without truncations, the dynamics is exact. Data for Glauber–Ising dynamics shows a linear growth of computation costs in time. In contrast to Monte Carlo simulations, the approach has a much better error scaling. Hence, it gives for example access to low probability events and decaying observables like temporal correlations. Here, we discuss optimized truncation schemes and an extension that allows to capture models which have a continuum time limit.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Success and breakdown of the T-matrix approximation for phonon-disorder scattering

Here, we examine the validity of the widely used T-matrix approximation for treating phonon-disorder scattering by implementing an unfolding algorithm that allows simulation of disorder up to tens of millions of atoms. The T-matrix approximation breaks down for low-energy flexure phonons that play an important role in thermal transport in two-dimensional materials. Furthermore, insights are developed into the success of the T-matrix approximation in describing maximally mass disordered systems. To achieve this, the phonon unfolding formalism is generalized to describe mass disorder and strongly nonperturbative features of the spectrum are connected to the Boltzmann quasiparticle picture.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Data compression and covariance matrix inspection: Cosmic shear

Covariance matrices are among the most difficult pieces of end-to-end cosmological analyses. In principle, for two-point functions, each component involves a four-point function, and the resulting covariance often has hundreds of thousands of elements. We investigate various compression mechanisms capable of vastly reducing the size of the covariance matrix in the context of cosmic shear statistics. This helps identify which of its parts are most crucial to parameter estimation. We start with simple compression methods, by isolating and “removing” 200 modes associated with the lowest eigenvalues, then those with the lowest signal-to-noise ratio, before moving on to more sophisticated schemes like compression at the tomographic level and, finally, with the massively optimized parameter estimation and data compression (MOPED). We find that, while most of these approaches prove useful for a few parameters of interest, like Ω m , the simplest yield a loss of constraining power on the intrinsic alignment (IA) parameters as well as S 8 . For the case considered—cosmic shear from the first year of data from the Dark Energy Survey—only MOPED was able to replicate the original constraints in the 16-parameter space. Finally, we apply a tolerance test to the elements of the compressed covariance matrix obtained with MOPED and confirm that the IA parameter A IA is the most susceptible to inaccuracies in the covariance matrix.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Ab Initio Neutrinoless Double-Beta Decay Matrix Elements for Ca 48 , Ge 76 , and Se 82

We calculate basis-space converged neutrinoless ββ-decay nuclear matrix elements for the lightest candidates: 48 Ca, 76 Ge, and 82 Se. Starting from initial two- and three-nucleon forces, we apply the ab initio in-medium similarity renormalization group to construct valence-space Hamiltonians and consistently transformed ββ-decay operators. Here, we find that the tensor component is non-negligible in 76 Ge and 82 Se, and the resulting nuclear matrix elements are overall 25%–45% smaller than those obtained from the phenomenological shell model. While a final matrix element with uncertainties still requires substantial developments, this work nevertheless opens a path toward a true first-principles calculation of neutrinoless ββ decay in all nuclei relevant for ongoing large-scale searches.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Overcoming photobleaching in imaging of single barium atoms in a solid xenon matrix

Neutrinoless double beta decay is one of the most sensitive probes for new physics beyond the Standard Model of particle physics. One of the isotopes under investigation is 136 Xe, which would double beta decay into 136 Ba. Detecting the single 136 Ba daughter provides a sort of ultimate tool in the discrimination against backgrounds. Previous work demonstrated the ability to perform single atom imaging of Ba atoms in a single-vacancy site of a solid xenon matrix. In this paper, the effort to identify signal from individual barium atoms is extended to Ba atoms in a hexa-vacancy site in the matrix and is achieved despite increased photobleaching in this site. Abrupt fluorescence turn-off of a single Ba atom is also observed. Significant recovery of fluorescence signal lost through photobleaching is demonstrated upon annealing of Ba deposits in the Xe ice. Following annealing, it is observed that Ba atoms in the hexa-vacancy site exhibit antibleaching while Ba atoms in the tetra-vacancy site exhibit bleaching. This may be evidence for a matrix site transfer upon laser excitation. Our findings offer a path of continued research toward tagging of Ba daughters in all significant sites in solid xenon.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

Dispersive and nondispersive 𝐾-matrix formalisms

The modeling of coupled-channel effects has become increasingly important due to the availability of highly precise data for a large variety of hadronic (re)scattering processes. The 𝐾-matrix is a powerful, yet comparatively simple, method to describe scattering amplitudes, including coupled-channel effects, with the aim of interpreting experimental data. Throughout the literature, a range of dispersive and nondispersive 𝐾-matrix methods are employed. Here, we compare the dispersive and nondispersive formulations in the context of the N/D method. It is shown that the methods are equivalent in the physical region under 𝐾-matrix reparametrization. Differences away from the physical region are examined. Applications to synthetic data are used to illustrate the effects of model choices concerning form factors and the application of dispersion relations, with the goal of clarifying best practices. We find no clear preference with regard to dispersive modeling. In contrast, we find that interpretational ambiguity of the bare model parameters—and even of the form of the bare model—is endemic, and recommend a thorough sampling of data and model spaces to assess conclusion robustness.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Towards excitations and dynamical quantities in correlated lattices with density matrix embedding theory

Density matrix embedding theory (DMET) provides a framework to describe ground-state expectation values in strongly correlated systems, but its extension to dynamical quantities is still an open problem. We show one route to obtaining excitations and dynamical spectral functions by using the techniques of DMET to approximate the matrix elements that arise in a single-mode inspired excitation ansatz. We demonstrate this approach in the one-dimensional Hubbard model, comparing the neutral excitations, single-particle density of states, charge, and spin dynamical structure factors to benchmarks from the Bethe ansatz and density matrix renormalization group. Finally, our work highlights the potential of these ideas in building computationally efficient approaches for dynamical quantities.

1-dimensional systems↗
DOE OSTI2021

Joint Matrix Completion and Compressed Sensing for State Estimation in Low-observable Distribution System

Limited measurement availability at the distribution grid presents challenges for state estimation and situational awareness. This paper combines the advantages of two sparsity-based state estimation approaches (matrix completion and compressive sensing) that have been proposed recently to address the challenge of unobservability. The proposed approach exploits both the low rank structure and a suitable transform domain representation to leverage the correlation structure of the spatio-temporal data matrix while incorporating the powerflow constraints of the distribution grid. Simulations are carried out on three phase unbalanced IEEE 37 test system to verify the effectiveness of the proposed approach. The performance results reveal - (1) the superiority over traditional matrix completion and (2) very low state estimation errors for high compression ratios representing very low observability.

Dahale, Shweta↗
DOE OSTI2020

Estimation Matrix Calibration of PMU Data-driven State Estimation Using Neural Network

Linear state estimation (LSE) is a phasor measurement unit (PMU) data-based power system state estimation that incorporates a linear measurement model in rectangular coordinates. Due to the high computational efficiency and high observational time-resolution, LSE can act as a supplementary state estimation in a wide-area monitoring system (WAMS). The performance of LSE is relatively sensitive to noises in measurements. Therefore, the estimation accuracy relies heavily on the accuracy of the estimation matrix, which is directly influenced by the measurement weight matrix. This paper proposes two novel calibration method of the estimation matrix using neural networks. One is based on the minimum absolute network loss (ANL), and the other is based on the minimum average squared network loss (ASNL). Both methods are tested and compared with LSE algorithms on the IEEE 14-bus system

neural network↗
DOE OSTI2022

Statistical uncertainty of fission matrix eigenvalues using perturbation theory

Eigenvalue search of high dominance ratio systems may be slow to converge. The fission matrix element is defined by its element (FM){sub ij}, which are the probability for a neutron born in cell i to create a fission in cell j for a spatial mesh of n{sub i}*n{sub j} elements. Fission matrices are used in Monte Carlo criticality simulations to enhance computing speed, but also to find higher order eigenvalues. However, few studies have been made on the link between statistical uncertainties of fission matrix elements and eigenvalues uncertainties. Thus, dominance ratio statistical uncertainties remain unknown. This paper uses a new generalized perturbation theory (GPT) method to estimate sensitivities of eigenvalues to fission matrix elements and then to calculate dominance ratio uncertainties.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Carbon Storage Technical Viability Approach (CS TVA) Matrix

The Carbon Storage Technical Viability Approach (CS TVA) Matrix is a knowledge framework developed to outline the information needed for geologic carbon storage. The CS TVA Matrix contains 5 categories, 14 sub-categories, and 47 components. This framework can be leveraged to assess the availability of data and information needed for a carbon storage project. The information categories of the matrix are tied to a list of required data using weighted mapping, published herein.

carbon storage↗
DOE OSTI2023

NISQ algorithm for the matrix elements of a generic observable

The calculation of off-diagonal matrix elements has various applications in fields such as nuclear physics and quantum chemistry. In this paper, we present a noisy intermediate scale quantum algorithm for estimating the diagonal and off-diagonal matrix elements of a generic observable in the energy eigenbasis of a given Hamiltonian without explicitly preparing its eigenstates. By means of numerical simulations we show that this approach finds many of the matrix elements for the one and two qubits cases. Specifically, while in the first case, one can initialize the ansatz parameters over a broad interval, in the latter the optimization landscape can significantly slow down the speed of convergence and one should therefore be careful to restrict the initialization to a smaller range of parameters.

Physics↗