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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Minimal one-dimensional model of bad metal behavior from fast particle-hole scattering

A strongly interacting plasma of linearly dispersing electron and hole excitations in two spatial dimensions (2D), also known as a Dirac fluid, can be captured by relativistic hydrodynamics and shares many universal features with other quantum critical systems. Here, we propose a one-dimensional (1D) model to capture key aspects of the 2D Dirac fluid while including lattice effects and being amenable to nonperturbative computation. When interactions are added to the Dirac-like 1D dispersion without opening a gap, we show that this kind of irrelevant interaction is able to preserve Fermi-liquid-like quasiparticle features while relaxing a zero-momentum charge current via collisions between particle-hole excitations, leading to resistivity that is linear in temperature via a mechanism previously discussed for large-diameter metallic carbon nanotubes. We further provide a microscopic lattice model and obtain numerical results via density-matrix renormalization group simulations, which support the above physical picture. The limits on such fast relaxation at strong coupling are of considerable interest because of the ubiquity of bad metals in experiments.

1-dimensional systems↗
DOE OSTI2021

Application of an efficient generator-coordinate subspace-selection algorithm to neutrinoless double- β decay

The generator coordinate method begins with the variational construction of a set of nonorthogonal mean-field states that span a subspace of the full many-body Hilbert space. These states are then often projected onto states with good quantum numbers to restore symmetries, leading to a set with members that can be similar to one another, and it is sometimes possible to reduce this set without greatly affecting results. Here, we propose a greedy algorithm that we call the energy-transition-orthogonality procedure (ENTROP) to select subsets of important states. As applied here, the approach selects on the basis of diagonal energy, orthogonality, and contribution to the matrix element that governs neutrinoless double-β decay. We present both shell-model and preliminary ab initio calculations of this matrix element for the decay of 76Ge, with quadrupole deformation parameters and the isoscalar pairing strength as generator coordinates. ENTROP converges quickly, reducing significantly the number of basis states needed for an accurate calculation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Graph link prediction in computer networks using Poisson matrix factorisation

Graph link prediction is an important task in cybersecurity: relationships between entities within a computer network, such as users interacting with computers or system libraries and the corresponding processes that use them, can provide key insights into adversary behaviour. Poisson matrix factorisation (PMF) is a popular model for link prediction in large networks, particularly useful for its scalability. In this article PMF is extended to include scenarios that are commonly encountered in cybersecurity applications. Specifically, an extension is proposed to explicitly handle binary adjacency matrices and include known categorical covariates associated with the graph nodes. A seasonal PMF model is also presented to handle seasonal networks. To allow the methods to scale to large graphs, variational methods are discussed for performing fast inference. The results show an improved performance over the standard PMF model and other statistical network models.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Factorization of Binary Matrices: Rank Relations, Uniqueness and Model Selection of Boolean Decomposition

The application of binary matrices are numerous. Representing a matrix as a mixture of a small collection of latent vectors via low-rank decomposition is often seen as an advantageous method to interpret and analyze data. In this work, we examine the factorizations of binary matrices using standard arithmetic (real and nonnegative) and logical operations (Boolean and $\mathbb{Z}$ 2 ). We examine the relationships between the different ranks, and discuss when factorization is unique. In particular, we characterize when a Boolean factorization X = W$\land$H has a unique W, a unique H (for a fixed W), and when both W and H are unique, given a rank constraint. We introduce a method for robust Boolean model selection, called BMFk, and show on numerical examples that BMFk not only accurately determines the correct number of Boolean latent features but reconstruct the pre-determined factors accurately.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

A System-Level Cost Modeling Framework for Design for Remanufacturing: A Case Study of an Agricultural Machine Transmission

Remanufacturing offers significant environmental and economic benefits by restoring end-of-life products to as-new conditions. Although extensive research has been conducted on the topic, the adoption of remanufacturing practices remains limited across various industries. A primary barrier to broader implementation is the substantial upfront investment required, which necessitates reliable cost modeling to justify potential future savings. Most existing models treat components independently and ignore inter-component dependencies. We develop a probabilistic, system-level cost modeling framework that integrates reliability, reusability, and a dependency matrix to capture cascading effects across components over multiple life cycles. Our model identifies those critical components that maximize remanufacturing benefits across a product's many lives. A toy example and an industry case study (John Deere PowrQuad transmission subassembly) illustrate how design alternatives affect cumulative cost. Using a Monte Carlo simulation (MCS) to perform life cycle cost analysis on the system with different design changes, we show the normalized average cost savings after three remanufacturing cycles. Accounting for dependencies meaningfully alters cost projections and ignoring them underestimates accumulated cost by up to 20% in our examples. Furthermore, the results of our study confirm that accounting for component interdependencies is necessary to produce cost estimates that meet industry standards.

Life Cycle Analysis and Design↗
DOE OSTI2023

Multinucleon structure and dynamics via quantum computing

We propose a framework for computing the structure and dynamics for second-quantized many-nucleon Hamiltonians on quantum computers. We develop an oracle-based Hamiltonian input model that computes the many-nucleon states and nonzero Hamiltonian matrix elements of the many-nucleon system. With our Fock-state based input model, we show how to implement the sparse matrix simulation algorithms to calculate the dynamics of the second-quantized many-nucleon Hamiltonian. Based on the dynamics simulation methods, we also present the methodology for structure calculations of the many-nucleon system. In this work, we provide an explicit circuit design of our input model of the second-quantized Hamiltonian within a direct encoding scheme that maps the occupation of each available single-particle state in the many-nucleon state to the state of specific qubit in a quantum register. Here, we analyze our method and provide the asymptotic cost in computing resources for structure and dynamics calculations of many-nucleon systems. For pedagogical purposes, we demonstrate our input model with two model problems in restricted model spaces.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Skeletal reaction models for methane combustion

A local-sensitivity-analysis technique is employed to generate new skeletal reaction models for methane combustion from the foundational fuel chemistry model (FFCM-1). Here, the sensitivities of the thermo-chemical variables with respect to the reaction rates are computed via the forced-optimally time dependent (f-OTD) methodology. In this methodology, the large sensitivity matrix containing all local sensitivities is modeled as a product of two low-rank time-dependent matrices. The evolution equations of these matrices are derived from the governing equations of the system. The modeled sensitivities are computed for the auto-ignition of methane at atmospheric and high pressures with different sets of initial temperatures, and equivalence ratios. These sensitivities are then analyzed to rank the most important (sensitive) species. A series of skeletal models with different number of species and levels of accuracy in reproducing the FFCM-1 results are suggested. The performances of the generated models are compared against FFCM-1 in predicting the ignition delay, the laminar flame speed, and the flame extinction. The results of this comparative assessment suggest the skeletal models with 24 and more species generate the FFCM-1 results with an excellent accuracy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Time-dependent variational principle for mixed matrix product states in the thermodynamic limit

Here, we describe a time evolution algorithm for quantum spin chains whose Hamiltonians are composed of an infinite uniform left and right bulk part, and an arbitrary finite region in between. The left and right bulk parts are allowed to be different from each other. The algorithm is based on the time-dependent variational principle (TDVP) of matrix product states. It is inversion-free and very simple to adapt from an existing TDVP code for finite systems. The importance of working in the projective Hilbert space is highlighted. We study the quantum Ising model as a benchmark and an illustrative example. The spread of information after a local quench is studied in both the ballistic and the diffusive case. We also offer a derivation of TDVP directly from symplectic geometry.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Density-matrix approach for sequential dissociative double ionization of molecules

Intense femtosecond infrared (IR) laser pulses have been used in recent years to study the breakup dynamics of molecules. However, observables such as kinetic energy release and branching ratios of molecular fragments are often difficult to predict by theory, making information of the molecular dynamics difficult to retrieve. In this work, we develop a simple model for sequential double ionization of molecules based on a density-matrix approach. The model describes tunneling ionization of the neutral and the ion as well as laser couplings between the ionic states simultaneously. Population of different doubly charged states can be obtained at a low computational cost. Furthermore, we applied our model to N 2 and obtained a good agreement on the kinetic energy release spectrum with a previous experiment. This theoretical development could open up the opportunities to use intense short IR laser pulses with coincidence measurement to probe molecular dynamics.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Entanglement and seniority

In quantum mechanics entanglement is the most striking phenomenon which has no counterpart in classical systems. Although, different approaches have already been developed to study correlations in the case of indistinguishable particles, the exploration of the so-called mode entanglement is still in its initial stage in nuclear physics. Study of mode-entanglement in the seniority model, derivation of analytic formulas for the one-body reduced density matrix of states with seniority $ν$ = 0, 1, 2, and $ν$ = 3, and also determination of the particle number dependence of the one-body reduced density matrix for arbitrary seniority. In addition, comparison of the predictions of the seniority model with the results of the shell model to gain insight into the structure and correlations of the ground and lowest yrast states. In the seniority model the analytic results are calculated using the quasi-spin formalism. The numerical shell model calculations are carried out in the standard shell model framework using an inert core. The applied realistic effective interactions are derived earlier using the $G$-matrix formalism. The density matrix renormalization group method is also applied in order to directly calculate the mode entropies. In the seniority model simple analytical expressions are given for the mode entropies. The peculiar behavior of the half-filled shells and the seniority-zero states are revealed. Numerical results are presented for the lightest stable calcium isotopes and for 94 Ru nucleus. For 94 Ru, the seniority model accounts for the 0$g$ 9/2 mode entropies, but seniority mixing is important for certain yrast states. Furthermore, interaction induced quantum fluctuations decrease the occupation of the 0$f$ 5/2 , 1$p$ 3/2 and 1$p$ 1/2 shells, and amount in non-negligible mode entropies on these shells, too, clearly outside the scope of the simple (0$g$ 9/2 ) 4 seniority model. The 0$f$ 7/2 shell-based seniority model is more accurate for the Ca isotopes, but seniority mixing is substantial for some 44 Ca yrast states, too. Mode and one-body entanglement entropies are useful tools to investigate the structure of quantum correlations in nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Normalization of ZZ instanton amplitudes in minimal string theory

We use insights from string field theory to analyze and cure the divergences in the cylinder diagram in minimal string theory with both boundaries lying on a ZZ brane. We focus on theories with worldsheet matter consisting of the (2, p) minimal model plus Liouville theory, with total central charge 26, together with the usual bc-ghosts. The string field theory procedure gives a finite, purely imaginary normalization constant for non-perturbative effects in minimal string theory, or doubly non-perturbative effects in JT gravity. We find precise agreement with the prediction from the dual double-scaled one-matrix integral. We also make a few remarks about the extension of this result to the more general (p', p) minimal string.

2D gravity↗
DOE OSTI2021

FEA-aided investigation of the effective thermal conductivity in a medium with embedded spheres

For multiple applications in nuclear energy, the ability to accurately represent material behavior with a simplified model is important to facilitate practical engineering-scale simulations. Here, we focus on the homogenized thermal response of a medium containing spherical inclusions, similar to a fuel form (compact or pebble) containing (TRISO) particles. A review on effective thermal conductivity (ETC) modeling is performed considering a random distribution of mono-sized spherical inclusions in a continuous matrix, with a primary focus on the analytical models. Finite element simulations are performed to evaluate each analytical model in varying material conditions. The model predictions are compared with the expected results obtained from the finite element predictions in addition to the Wiener and Hashin-Shtrikman bounds. Lastly, we included a practical discussion on the homogenization applied to a TRISO fuel pebble.

42 ENGINEERING↗
DOE OSTI2020

Mineral reaction kinetics constrain the length scale of rock matrix diffusion

Mass transport by aqueous fluids is a dynamic process in shallow crustal systems, redistributing nutrients as well as contaminants. Rock matrix diffusion into fractures (void space) within crystalline rock has been postulated to play an important role in the transient storage of solutes. The reacted volume of host rock involved, however, will be controlled by fluid-rock reactions. Here we present the results of a study which focusses on defining the length scale over which rock matrix diffusion operates within crystalline rock over timescales that are relevant to safety assessment of radioactive and other long-lived wastes. Through detailed chemical and structural analysis of natural specimens sampled at depth from an active system (Toki Granite, Japan), we show that, contrary to commonly proposed models, the length scale of rock matrix diffusion may be extremely small, on the order of centimetres, even over timescales of millions of years. This implies that in many cases the importance of rock matrix diffusion will be minimal. Additional analyses of a contrasting crystalline rock system (Carnmenellis Granite, UK) corroborate these results.

58 GEOSCIENCES↗
DOE OSTI2021

Stripe order enhanced superconductivity in the Hubbard model

Unidirectional (“stripe”) charge density wave order has now been established as a ubiquitous feature in the phase diagram of the cuprate high-temperature superconductors, where it generally competes with superconductivity. Nonetheless, on theoretical grounds it has been conjectured that stripe order (or other forms of “optimal” inhomogeneity) may play an essential positive role in the mechanism of high-temperature superconductivity. Here, we report density matrix renormalization group studies of the Hubbard model on long four- and six-leg cylinders, where the hopping matrix elements transverse to the long direction are periodically modulated—mimicking the effect of putative period 2 stripe order. We find that even modest amplitude modulations can enhance the long-distance superconducting correlations by many orders of magnitude and drive the system into a phase with a substantial spin gap and superconducting quasi–long-range order with a Luttinger exponent, K sc ~ 1.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Electronic specific heat capacities and entropies from density matrix quantum Monte Carlo using Gaussian process regression to find gradients of noisy data

In this work, we present a machine learning approach to calculating electronic specific heat capacities for a variety of benchmark molecular systems. Our models are based on data from density matrix quantum Monte Carlo, which is a stochastic method that can calculate the electronic energy at finite temperature. As these energies typically have noise, numerical derivatives of the energy can be challenging to find reliably. In order to circumvent this problem, we use Gaussian process regression to model the energy and use analytical derivatives to produce the specific heat capacity. From there, we also calculate the entropy by numerical integration. We compare our results to cubic splines and finite differences in a variety of molecules in which Hamiltonians can be diagonalized exactly with full configuration interaction. We finally apply this method to look at larger molecules where exact diagonalization is not possible and make comparisons with more approximate ways to calculate the specific heat capacity and entropy.

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

Renormalization of the Standard Model Effective Field Theory from geometry

S-matrix elements are invariant under field redefinitions of the Lagrangian. They are determined by geometric quantities such as the curvature of the field-space manifold of scalar and gauge fields. We present a formalism where scalar and gauge fields are treated together, with a metric on the combined space of both types of fields. Scalar and gauge scattering amplitudes are given by the Riemann curvature Rijkl of this combined space, with indices i, j, k, l chosen to be scalar or gauge indices depending on the type of external particle. One-loop divergences can also be computed in terms of geometric invariants of the combined space, which greatly simplifies the computation of renormalization group equations. We apply our formalism to the Standard Model Effective Field Theory (SMEFT), and compute the renormalization group equations for even-parity bosonic operators to mass dimension eight.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Phase diagram of the one-dimensional t 1 - t 2 - J model: Ferromagnetism, triplet pairing, and charge and pair density waves

Here, we present a density matrix renormalization group (DMRG) study of an extended t-J model with hopping to the first and second neighbors -- the one dimensional t 1 -t 2 -J model. The full phase diagram as a function of the density n and exchange strength J, for both positive and negative values of t 2 , is obtained. For t 2 = -0.5 we observe that, in the strongly interacting region, Nagaoka Ferromagnetism (FM) is accompanied by a triplet pair density wave (PDW) upon doping. As the spin exchange J increases, a charge density wave (CDW) phase emerges and then gives way to singlet superconductivity (SC). This phase behaves as a singlet PDW with vanishing spacial average of the order parameter and a spin gap. When t 2 = 0.5, the physics is basically reminiscent of the conventional t-J model, undergoing a transition from a metallic to a SC phase as a function of J.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗