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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 1,117 records · Page 62
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Effect of Bi isovalent dopants on the formation of homogeneous coherently strained InAs quantum dots in GaAs matrices

The distribution of hydrostatic strains in Bi{sup 3+}-doped InAs quantum dots embedded in a GaAs matrix are calculated in the context of the deformation-potential model. The dependences of strains in the material of spherical InAs quantum dots with substitutional (Bi {yields} As) and interstitial (Bi) impurities on the quantum-dot size are derived. The qualitative correlation of the model with the experiment is discussed. The data on the effect of doping on the morphology of self-assembled InAs:Bi quantum dots in a GaAs matrix are obtained.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Efficient simulation of moiré materials using the density matrix renormalization group

Here we present an infinite density-matrix renormalization group (DMRG) study of an interacting continuum model of twisted bilayer graphene (tBLG) near the magic angle. Because of the long-range Coulomb interaction and the large number of orbital degrees of freedom, tBLG is difficult to study with standard DMRG techniques - even constructing and storing the Hamiltonian already poses a major challenge. To overcome these difficulties, we use a recently developed compression procedure to obtain a matrix product operator representation of the interacting tBLG Hamiltonian which we show is both efficient and accurate even when including the spin, valley, and orbital degrees of freedom. To benchmark our approach, we focus mainly on the spinless, single-valley version of the problem where, at half filling, we find that the ground state is a nematic semimetal. Remarkably, we find that the ground state is essentially a k-space Slater determinant, so that Hartree-Fock and DMRG give virtually identical results for this problem. Our results show that the effects of long-range interactions in magic angle graphene can be efficiently simulated with DMRG and open up a new route for numerically studying strong correlation physics in spinful, two-valley tBLG, and other moiré materials in future work.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

A fast, dense Chebyshev solver for electronic structure on GPUs

Matrix diagonalization is almost always involved in computing the density matrix needed in quantum chemistry calculations. In the case of modest matrix sizes (≲4000), performance of traditional dense diagonalization algorithms on modern GPUs is underwhelming compared to the peak performance of these devices. This motivates the exploration of alternative algorithms better suited to these types of architectures. We newly derive, and present in detail, an existing Chebyshev expansion algorithm whose number of required matrix multiplications scales with the square root of the number of terms in the expansion. Focusing on dense matrices of modest size, our implementation on GPUs results in large speed ups when compared to diagonalization. Additionally, we improve upon this existing method by capitalizing on the inherent task parallelism and concurrency in the algorithm. Furthermore, this improvement is implemented on GPUs by using CUDA and HIP streams via the MAGMA library and leads to a significant speed up over the serial-only approach for smaller (≲1000) matrix sizes. Finally, we apply our technique to a model system with a high density of states around the Fermi level, which typically presents significant challenges.

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

Distribution Grid Modeling Using Smart Meter Data

The knowledge of distribution grid models, including topologies and line impedances, is essential for grid monitoring, control and protection. However, such information is often unavailable, incomplete or outdated. The increasing deployment of smart meters (SMs) provides a unique opportunity to tackle this issue. This paper proposes a two-stage framework for distribution grid modeling using SM data. In the first stage, the network topology is identified by reconstructing a weighted Laplacian matrix of distribution networks. In the second stage, a least absolute deviations (LAD) regression model is developed for estimating line impedance of a single branch based on the nonlinear (inverse) power flow model, wherein a conductor library is leveraged to narrow down the solution space. The LAD regression model is originally a mixed-integer nonlinear program whose continuous relaxation is still non-convex. Furthermore, we specially address its convex relaxation and discuss the exactness. The modified regression model is then embedded within a bottom-up sweep algorithm to achieve the identification across the network in a branch-wise manner. Numerical results on the IEEE 13-bus, 37-bus and 69-bus test feeders validate the effectiveness of the proposed methods.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2014

Comparison of Homogeneous and Heterogeneous CFD Fuel Models for Phase I of the IAEA CRP on HTR Uncertainties Benchmark

Computational Fluid Dynamics (CFD) evaluation of homogeneous and heterogeneous fuel models was performed as part of the Phase I calculations of the International Atomic Energy Agency (IAEA) Coordinate Research Program (CRP) on High Temperature Reactor (HTR) Uncertainties in Modeling (UAM). This study was focused on the nominal localized stand-alone fuel thermal response, as defined in Ex. I-3 and I-4 of the HTR UAM. The aim of the stand-alone thermal unit-cell simulation is to isolate the effect of material and boundary input uncertainties on a very simplified problem, before propagation of these uncertainties are performed in subsequent coupled neutronics/thermal fluids phases on the benchmark. In many of the previous studies for high temperature gas cooled reactors, the volume-averaged homogeneous mixture model of a single fuel compact has been applied. In the homogeneous model, the Tristructural Isotropic (TRISO) fuel particles in the fuel compact were not modeled directly and an effective thermal conductivity was employed for the thermo-physical properties of the fuel compact. On the contrary, in the heterogeneous model, the uranium carbide (UCO), inner and outer pyrolytic carbon (IPyC/OPyC) and silicon carbide (SiC) layers of the TRISO fuel particles are explicitly modeled. The fuel compact is modeled as a heterogeneous mixture of TRISO fuel kernels embedded in H-451 matrix graphite. In this study, a steady-state and transient CFD simulations were performed with both homogeneous and heterogeneous models to compare the thermal characteristics. The nominal values of the input parameters are used for this CFD analysis. In a future study, the effects of input uncertainties in the material properties and boundary parameters will be investigated and reported.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2016

The field-space metric in spiral inflation and related models

Multi-field inflation models include a variety of scenarios for how inflation proceeds and ends. Models with the same potential but different kinetic terms are common in the literature. We compare spiral inflation and Dante’s inferno-type models, which differ only in their field-space metric. We justify a single-field effective description in these models and relate the single-field description to a mass-matrix formalism. We note the effects of the nontrivial field-space metric on inflationary observables, and consequently on the viability of these models. We also note a duality between spiral inflation and Dante’s inferno models with different potentials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

A Poromechanical Framework for Internal Interactions Induced by Solid Inclusions

The framework of poromechanics is generalized to simulate the multiscale behavior of porous media subjected to internal loadings stemming from the growth of solid inclusions. This generalization is designed to enable the study of anisotropic internal stress generation from solid growth within the pores, while recovering isotropic fluid-induced loading as a particular case. For this purpose, a mathematical strategy to define constitutive tensors in a thermodynamically consistent form is proposed, thus offering new opportunities for determining the poromechanical properties of a porous solid through advanced experimentation or micromechanical models. The framework is specialized by means of established elastic solutions for single pore–matrix interaction, as well as through homogenization schemes considering the interaction among congruent pores. In particular, the second Eshelby solution and the Tanaka–Mori–Benveniste homogenization scheme are used to derive a microporoelastic model. At an elemental scale, the model is tested under mixed control conditions by replicating different scenarios of geomaterial testing. In addition, the model characteristics are outlined with reference to inelastic microscopic loadings replicating chemo-mechanical forcing, such as expansive crystal formation. Through a series of parametric analyses, it is shown that the microstructure of the pores significantly influences the properties of porous media. Most notably, it is shown that the effects of a solid forming within the pores depend in a highly nonlinear fashion on the constitutive characteristics of the inhomogeneities and can therefore not be readily quantified or predicted without models capturing the diverse multiscale interactions among pores, inhomogeneities, and matrix.

chemomechanics↗
DOE OSTI2024

High-Energy Collision of Quarks and Mesons in the Schwinger Model: From Tensor Networks to Circuit QED

With the aim of studying nonperturbative out-of-equilibrium dynamics of high-energy particle collisions on quantum simulators, we investigate the scattering dynamics of lattice quantum electrodynamics in 1 + 1 dimensions. Working in the bosonized formulation of the model and in the thermodynamic limit, we use uniform-matrix-product-state tensor networks to construct multiparticle wave-packet states, evolve them in time, and detect outgoing particles post collision. This facilitates the numerical simulation of scattering experiments in both confined and deconfined regimes of the model at different energies, giving rise to rich phenomenology, including inelastic production of quark and meson states, meson disintegration, and dynamical string formation and breaking. We obtain elastic and inelastic scattering cross sections, together with time-resolved momentum and position distributions of the outgoing particles. Furthermore, we propose an analog circuit-QED implementation of the scattering process that is native to the platform, requires minimal ingredients and approximations, and enables practical schemes for particle wave-packet preparation and evolution. Furthermore, this study highlights the role of classical and quantum simulation in enhancing our understanding of scattering processes in quantum field theories in real time.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Reconstructing Entanglement Hamiltonian via Entanglement Eigenstates

Entanglement Hamiltonian holds crucial clues in understanding quantum entanglement and its underlying phenomenon in strongly correlated systems. To date, however, a generic recipe to map out the operator form of entanglement Hamiltonian remains outstanding. In this work, we present a systematic framework which explicitly reconstructs entanglement Hamiltonian based on the information of one entangled mode of the reduced density matrix. Additionally, we demonstrate its successful application to quantum spin lattice models. The obtained entanglement Hamiltonians accurately recover the expectations from analytical theories and faithfully capture all features of the reduced density matrices, which are evidenced by the agreement between the original and reconstructed full entanglement spectra and the high density matrix fidelity.

36 MATERIALS SCIENCE↗
DOE OSTI2017

STExNMF: Spatio-Temporally Exclusive Topic Discovery for Anomalous Event Detection

Understanding newly emerging events or topics associated with a particular region of a given day can provide deep insight on the critical events occurring in highly evolving metropolitan cities. We propose herein a novel topic modeling approach on text documents with spatio-temporal information (e.g., when and where a document was published) such as location-based social media data to discover prevalent topics or newly emerging events with respect to an area and a time point. We consider a map view composed of regular grids or tiles with each showing topic keywords from documents of the corresponding region. To this end, we present a tilebased spatio-temporally exclusive topic modeling approach called STExNMF, based on a novel nonnegative matrix factorization (NMF) technique. STExNMF mainly works based on the two following stages: (1) first running a standard NMF of each tile to obtain general topics of the tile and (2) running a spatiotemporally exclusive NMF on a weighted residual matrix. These topics likely reveal information on newly emerging events or topics of interest within a region. We demonstrate the advantages of our approach using the geo-tagged Twitter data of New York City. We also provide quantitative comparisons in terms of the topic quality, spatio-temporal exclusiveness, topic variation, and qualitative evaluations of our method using several usage scenarios. In addition, we present a fast topic modeling technique of our model by leveraging parallel computing.

Shin, Sungbok↗
DOE OSTI2013

On the neutrinoless double β{sup +}/EC decays

The neutrinoless double positron-emission/electron-capture (0νβ{sup +}/EC) decays are studied for the magnitudes of the involved nuclear matrix elements (NMEs). Decays to the ground state, 0{sub gs}{sup +}, and excited 0{sup +} states are discussed. The participant many-body wave functions are evaluated in the framework of the quasiparticle random-phase approximation (QRPA). Effective, G-matrix-derived nuclear forces are used in realistic single-particle model spaces. The channels β{sup +}β{sup +}, β{sup +}EC, and the resonant neutrinoless double electron capture (R0νECEC) are discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Towards a real-time computation of timelike hadronic vacuum polarization and light-by-light scattering: Schwinger Model tests

Hadronic vacuum polarization (HVP) and light-by-light scattering (HLBL) are crucial for evaluating the Standard Model predictions concerning the muon’s anomalous magnetic moment. However, direct first-principle lattice gauge theory-based calculations of these observables in the timelike region remain challenging. Discrepancies persist between lattice quantum chromodynamics (QCD) calculations in the spacelike region and dispersive approaches relying on experimental data parametrization from the timelike region. Here, we introduce a methodology employing 1+1-dimensional quantum electrodynamics (QED), i.e. the Schwinger Model, to investigate the HVP and HLBL. To that end, we use both tensor network techniques, specifically matrix product states, and classical emulators of digital quantum computers. Demonstrating feasibility in a simplified model, our approach sets the stage for future endeavors leveraging digital quantum computers.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

The first Hubble diagram and cosmological constraints using superluminous supernovae

In this work, we present the first Hubble diagram of superluminous supernovae (SLSNe) out to a redshift of two, together with constraints on the matter density, Ω M , and the dark energy equation-of-state parameter, w(≡p/ρ). We build a sample of 20 cosmologically useful SLSNe I based on light curve and spectroscopy quality cuts. We confirm the robustness of the peak–decline SLSN I standardization relation with a larger data set and improved fitting techniques than previous works. We then solve the SLSN model based on the above standardization via minimization of the χ2 computed from a covariance matrix that includes statistical and systematic uncertainties. For a spatially flat Λ cold dark matter (ΛCDM) cosmological model, we find $\Omega _{\rm M}=0.38^{+0.24}_{-0.19}$, with an rms of 0.27 mag for the residuals of the distance moduli. For a w 0 w a CDM cosmological model, the addition of SLSNe I to a ‘baseline’ measurement consisting of Planck temperature together with Type Ia supernovae, results in a small improvement in the constraints of w 0 and wa of 4 per cent. We present simulations of future surveys with 868 and 492 SLSNe I (depending on the configuration used) and show that such a sample can deliver cosmological constraints in a flat ΛCDM model with the same precision (considering only statistical uncertainties) as current surveys that use Type Ia supernovae, while providing a factor of 2–3 improvement in the precision of the constraints on the time variation of dark energy, w 0 and w a . This paper represents the proof of concept for superluminous supernova cosmology, and demonstrates they can provide an independent test of cosmology in the high-redshift (z > 1) universe.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

ENDF/B-VIII.0 Covariance Data Development and Testing for Advanced Reactors

This report documents the ENDF/B-VIII.0 covariance data development and testing performed at Oak Ridge National Laboratory performed under the auspices of the US Department of Energy Office of Nuclear Energy. This work supports modeling and simulation of advanced reactor designs in the US by analyzing, validating and improving the nuclear data that provide underlying physics for calculations. This report assesses nuclear data uncertainty information for neutron cross sections, provided in the form of covariance matrices, in the 2018 ENDF/B-VIII.0 library. A review and interpretation of some of the issues with the current covariance library is provided. A new approach to augment the ENDF/B-VIII.0 covariance matrix to accurately reflect uncertainties in the results of modeling and simulation reliant on the current nuclear data library is documented. Rigorous testing of the ENDF/B-VIII.0 covariance data is documented. Finally, the performance of the ENDF/B-VIII.0 covariance data for advanced reactor applications is assessed.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2018

Microlite orientation in obsidian flow measured by synchrotron X-ray diffraction

Clinopyroxene and plagioclase (andesine) microlites in an obsidian flow from Glass Mountain (NE California, USA) display strong alignment. Synchrotron X-ray diffraction, coupled with Rietveld analysis, was used to quantify crystallographic-preferred orientation (CPO). Clinopyroxene, with a rod-shaped morphology, shows a strong alignment of [001] in the flow direction and (010) aligned parallel to the inferred flow plane. Andesine, with a platy morphology, displays an alignment of (010) platelets in the flow plane. Some pole densities exceed 90 multiples of random distribution. Applying a model of rigid ellipsoidal inclusions in a viscous matrix, the local pure shear strains are between 2 and 3.

58 GEOSCIENCES↗
DOE OSTI2017

Laser Desorption/Ionization Mass Spectrometric Imaging of Endogenous Lipids from Rat Brain Tissue Implanted with Silver Nanoparticles

Mass spectrometry imaging (MSI) of tissue implanted with silver nanoparticulate (AgNP) matrix generates reproducible imaging of lipids in rodent models of disease and injury. Gas-phase production and acceleration of size-selected 8 nm AgNP is followed by controlled ion beam rastering and soft landing implantation of 500 eV AgNP into tissue. Focused 337 nm laser desorption produces high quality images for most lipid classes in rat brain tissue (in positive mode: galactoceramides, diacylglycerols, ceramides, phosphatidylcholines, cholesteryl ester, and cholesterol, and in negative ion mode: phosphatidylethanolamides, sulfatides, phosphatidylinositol, and sphingomyelins). Image reproducibility in serial sections of brain tissue is achieved within <10% tolerance by selecting argentated instead of alkali cationized ions. The imaging of brain tissues spotted with pure standards was used to demonstrate that Ag cationized ceramide and diacylglycerol ions are from intact, endogenous species. In contrast, almost all Ag cationized fatty acid ions are a result of fragmentations of numerous lipid types having the fatty acid as a subunit. Almost no argentated intact fatty acid ions come from the pure fatty acid standard on tissue. .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

The generalized double shift-splitting preconditioner for nonsymmetric generalized saddle point problems from the steady Navier–Stokes equations

In this paper, a generalized double shift-splitting (GDSS) preconditioner induced by a newmatrix splitting method is proposed and implemented for nonsymmetric generalized saddle point problems having a nonsymmetric positive definite (1,1)-block and a positive definite (2,2)-block. Detailed theoretical analysis of the iteration matrix is provided to show the GDSS method, which corresponds to the GDSS preconditioner, is unconditionally convergent. Additionally,a deteriorated GDSS (DGDSS) method is proposed. It is shown that, with suitable choice of parameter matrix, the DGDSS preconditioned matrix has an eigenvalue at 1 with multiplicity n,and the other m eigenvalues are of the form1−λwith|λ| < 1,independently of the Schur complement matrix related. Finally, numerical experiments arising from a model Navier–Stokes problem are provided to validate and illustrate the effectiveness of the proposed preconditioner, with which a faster convergence for Krylov subspace iteration methods can be achieved.

42 ENGINEERING↗
DOE OSTI2016

Interfacial Li-ion localization in hierarchical carbon anodes

An understanding of the nanoscale structure and energetics of carbon composites is critical for their applications in electric energy storage. Here, we study the properties of carbon anodes synthesized from low-cost renewable lignin biopolymers for use in energy storage applications such as Li-ion batteries. The anodes possess both nanoscale and mesoscale order, consisting of carbon nanocrystallites distributed within an amorphous carbon matrix. Molecular dynamics simulations of an experimentally validated model of the anode is used to elucidate the nature of Li-ion storage. We report the discovery of a novel mechanism of Li-ion storage, one in which Li+ is not intercalated between layers of carbon (as is the case in graphitic anodes), but rather is localized at the interface of crystalline carbon domains. In particular, the effects of Li-ion binding energy on the Li-Li, Li-H, and Li-C pair distribution functions are revealed, along with the effect on charge distribution. As a result, the atomic environments surrounding the Li-ions are grouped on the basis of ion energy and then convolved into archetypal structural motifs that reveal deep insight into the geometry of ion localization in disordered systems.

25 ENERGY STORAGE↗