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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Nonlocal and nonadiabatic Pauli potential for time-dependent orbital-free density functional theory

Time-dependent orbital-free density functional theory is an efficient ab initio method for calculating the electronic dynamics of large systems. In comparison to standard time-dependent density functional theory, it computes only a single electronic state regardless of system size, but it requires an additional time-dependent Pauli potential term. Herein we propose a nonadiabatic and nonlocal Pauli potential whose main ingredients are the time-dependent particle and current densities. Our calculations of the optical spectra of metallic and semiconductor clusters indicate that nonlocal and nonadiabatic time-dependent orbital-free density functional theory performs accurately for metallic systems and semiquantitatively for semiconductors. This paper opens the door to wide applicability of time-dependent orbital-free density functional theory for nonequilibrium electron and electron-nuclear dynamics of complex materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Ground-state properties of light 4 n self-conjugate nuclei in ab initio no-core Monte Carlo shell model calculations with nonlocal N N interactions

We report J π = 0 + ground-state energies and point-proton radii of 4 He, 8 Be, 12 C, 16 O, and 20 Ne nuclei calculated by the ab initio no-core Monte Carlo shell model with the JISP16 and Daejeon16 nonlocal NN interactions. Ground-state energies are obtained in the basis spaces up to seven oscillator shells (N shell =7) with several oscillator energies (ℏω) around the optimal oscillator energy for the convergence of ground-state energies. These energy eigenvalues are extrapolated to obtain estimates of converged ground-state energies in each basis space using energy variances of computed energy eigenvalues. We further extrapolate these energy-variance-extrapolated energies obtained in the finite basis spaces to infinite basis-space results with an empirical exponential form. This form features a dependence on the basis-space size but is independent of the value of ℏω used for the harmonic-oscillator basis functions. Point-proton radii for these states of atomic nuclei are also calculated following techniques employed for the energies. From these results, it is found that the Daejeon16 NN interaction provides good agreement with experimental data up to approximately 16 O, while the JISP16 NN interaction provides good agreement with experimental data up to approximately 12 C. Beyond these nuclei, the interactions produce overbinding accompanied by radii that are too small. These findings suggest and encourage further revisions of nonlocal NN interactions towards the investigation of nuclear structure in heavier-mass regions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Nonlocal effects from boosted dark matter in indirect detection

Here, indirect dark matter (DM) detection typically involves the observation of standard model (SM) particles emerging from DM annihilation/decay inside regions of high dark matter concentration. We consider an annihilation scenario in which this reaction has to be initiated by one of the DMs involved being boosted while the other is an ambient nonrelativistic particle. This “trigger” DM must be created, for example, in a previous annihilation or decay of a heavier component of DM. Remarkably, boosted DM annihilating into gamma rays at a specific point in a galaxy could actually have traveled from its source at another point in the same galaxy or even from another galaxy. Such a “nonlocal” behavior leads to a nontrivial dependence of the resulting photon signal on the galactic halo parameters, such as DM density and core size, encoded in the so-called “astrophysical” J-factor. These nonlocal J-factors are strikingly different than the usual scenario. A distinctive aspect of this model is that the signal from dwarf galaxies relative to the Milky Way tends to be suppressed from the typical value to various degrees depending on their characteristics. This feature can thus potentially alleviate the mild tension between the DM annihilation explanation of the observed excess of approximately GeV photons from the Milky Way’s Galactic Center vs the apparent nonobservation of the corresponding signal from dwarf galaxies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Generation and control of nonlocal chiral currents in graphene superlattices by orbital Hall effect

Graphene-based superlattices offer a unique materials playground to exploit and control a higher number of electronic degrees of freedom, such as charge, spin, or valley for disruptive technologies. Recently, orbital effects, emerging in multivalley band structures lacking inversion symmetry, have been discussed as possible mechanisms for developing . Here, we report nonlocal transport measurements in small gap hBN/graphene/hBN moiré superlattices which reveal very strong magnetic field-induced chiral response which is stable up to sizable temperatures. The measured sign dependence of the nonlocal signal with respect to the magnetic field orientation clearly indicates the manifestation of emerging orbital magnetic moments. The interpretation of experimental data is well supported by numerical simulations, and the reported phenomenon stands as a formidable way of manipulation of the transverse flow of orbital information that could enable the design of orbitronic devices. Published by the American Physical Society 2024

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Regularization prescription for the mixing between nonlocal gluon and quark operators

It is well known that in the study of mixing between nonlocal gluon and quark bilinear operators there exists an ambiguity when relating coordinate space and momentum space results. In this work, we show that this ambiguity is due to the lack of a proper regularization prescription of the singularity that arises when the separation between the gluon/quark fields approaches zero. We then demonstrate that dimensional regularization resolves this issue and yields consistent results in both coordinate and momentum space. This prescription is also compatible with lattice extractions of parton distributions from nonlocal operators.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Nonlocal Operator Learning with Uncertainty Quantification

The goal of this work is to develop a Bayesian framework to characterize the uncertainty of material response when using a nonlocal, homogenized model to describe wave propagation through heterogeneous, disordered materials. Our approach is based on an operator regression technique combined with Bayesian optimization, through which the nonlocal kernel for a specific disordered microstructure is investigated.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Data driven learning of robust nonlocal models

Nonlocal models use integral operators that embed length-scales in their definition. However, the integrands in these operators are difficult to define from the data that are typically available for a given physical system, such as laboratory mechanical property tests. In contrast, molecular dynamics (MD) does not require these integrands, but it suffers from computational limitations in the length and time scales it can address. To combine the strengths of both methods and to obtain a coarse-grained, homogenized continuum model that efficiently and accurately captures materials' behavior, we propose a learning framework to extract, from MD data, an optimal nonlocal model as a surrogate for MD displacements. Our framework guarantees that the resulting model is mathematically well-posed, physically consistent, and that it generalizes well to settings that are different from the ones used during training. The efficacy of this approach is demonstrated with several numerical tests for single layer graphene both in the case of perfect crystal and in the presence of thermal noise.

36 MATERIALS SCIENCE↗
NASA NTRS1972

The inverse scattering problem at fixed angular momentum for nonlocal separable interactions

The problem of inverse scattering at fixed angular momentum is considered. The problem is particularized to the case of nonlocal separable interactions. A brief survey of the inverse problem for nonlocal separable interactions is presented. This problem can be solved exactly by integration. It amounts to solving singular integral equations of the Hilbert-Mushkhelishvili type, which have been studied extensively in the past and appear in many areas of physics, including theory of elasticity and dispersions relations in high energy physics.

Chadan, K.↗
NASA NTRS1982

A nonlocal theory of an electrostatic sinusoidal density drift instability

The stability of space plasmas in which the macroscopic variables vary in the direction x perpendicular to the magnetic field is usually studied by means of the local approximation, in which the fluctuating potential is assumed to be independent of x. To remove this approximation, a nonlocal problem is studied in which the background density, and hence the fluctuating potentials, are periodic in x. From the linear Vlasov/Poisson equations, a set of coupled, linear, homogeneous, algebraic equations relating the Fourier amplitudes of the eigensolution is derived. The equations are solved numerically and a hierarchy of exact eigenmodes characterized by different growth rates and spatial structures is found. At points where the density gradient is locally zero, the mode amplitude is generally several orders of magnitude lower than the peak amplitude. The dependence of these solutions on the parameters which define the background density perturbation is studied and a correspondence between these nonlocal results and those obtained with the local approximation is demonstrated.

Thomsen, M. F.↗
NASA NTRS1984

Wave-particle transport from density drift instabilities - A comparison of local and nonlocal theories

Second-order Vlasov theory is used to compute the dissipation rates of plasma irregularities with a variety of shapes. A derivation of the nonlocal dispersion equation using linearized Vlasov theory is presented. Expressions for the normalized amplitudes of the first-order plasma density and electrostatic potential fluctuations are derived. Expressions are given for the saturation amplitudes of the electrostatic eigenmodes. The wave-particle transport and irregularity dissipation rate are computed by using formulas whose derivation is presented. Computational results for specific density variations are shown, and conclusions on the validity of the local theory as opposed to the nonlocal theory are given.

Bernhardt, P. A.↗
NASA NTRS1984

Nonlocal effects on the convective properties of the electrostatic current-driven ion-cyclotron instability

The convective behavior of the current-driven ion-cyclotron instability (CDICI) in the presence of nonlocal magnetic-shear and current-channel-width effects is investigated theoretically using the analytical approach of Bakshi et al. (1983). The results are presented in graphs and discussed. Three different CDICI regimes defined by the ratio of the channel width to the shear length are obtained: a purely nonlocal regime with reduced temporal growth rate and group velocity in the z direction going to zero (ratios greater than about 0.1); a regime corresponding to the results of local theory (ratios less than 0.01); and a regime characterized by decreasing temporal growth rate and by z and y group velocities which become negative when the channel width becomes less than the mean ion Larmor radius (ratios 0.001 or less).

Ganguli, G.↗
NASA NTRS1993

On the thermal stability of a radiating plasma subject to nonlocal thermal conduction. I - Linear analysis

We study the linear stability of an optically thin uniform radiating plasma subject to nonlocal heat transport. We derive the dispersion relation appropriate to this problem, and the marginal wavenumbers for instability. Our analysis indicates that nonlocal heat transport acts to reduce the stabilizing influence of thermal conduction, and that there are critical values for the electron mean free path such that the plasma is always unstable. Our results may be applied to a number of astrophysical plasmas, one such example being the halos of clusters of galaxies.

Chun, E.↗
NASA NTRS1994

Nonlocal effects on the polarization state of a photon, induced by distant absorbers

A variant of a Franson's two-photon correlation experiment is discussed, in which the linear polarization state of one of the photons depends on the path followed in the interferometer. It is shown that although the path difference is greater than the coherence length, the photon can be found in a polarization state represented by the superposition of the polarization states associated to the paths when there is coincident detection. Since the photons, produced via parametric down-conversion, are fairly well localized in space and time, the situation in which one of the photons is detected before the other can reach the interferometer raises an intriguing point: it seems that in some cases the second photon would have to be described by two wave packets simultaneously. Unlike previous experiments, in which nonlocal effects were induced by means of polarizers of phase shifters, in the proposed experiment nonlocal effects can be induced by means of variable absorbers.

Ryff, Luis Carlos B.↗
DOE OSTI2024

A splice method for local-to–nonlocal coupling of weak forms

Here, we propose a method to couple local and nonlocal diffusion models. By inheriting desirable properties such as patch tests, asymptotic compatibility and unintrusiveness from related splice and optimization-based coupling schemes, it enables the use of weak (or variational) formulations, is computationally efficient and straightforward to implement. We prove well-posedness of the coupling scheme and demonstrate its properties and effectiveness in a variety of numerical examples.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Towards a unified nonlocal, peridynamics framework for the coarse-graining of molecular dynamics data with fractures

Molecular dynamics (MD) has served as a powerful tool for designing materials with reduced reliance on laboratory testing. However, the use of MD directly to treat the deformation and failure of materials at the mesoscale is still largely beyond reach. In this work, we propose a learning framework to extract a peridynamics model as a mesoscale continuum surrogate from MD simulated material fracture data sets. Firstly, we develop a novel coarse-graining method, to automatically handle the material fracture and its corresponding discontinuities in the MD displacement data sets. Inspired by the weighted essentially non-oscillatory (WENO) scheme, the key idea lies at an adaptive procedure to automatically choose the locally smoothest stencil, then reconstruct the coarse-grained material displacement field as the piecewise smooth solutions containing discontinuities. Then, based on the coarse-grained MD data, a two-phase optimization-based learning approach is proposed to infer the optimal peridynamics model with damage criterion. In the first phase, we identify the optimal nonlocal kernel function from the data sets without material damage to capture the material stiffness properties. Then, in the second phase, the material damage criterion is learnt as a smoothed step function from the data with fractures. As a result, a peridynamics surrogate is obtained. As a continuum model, our peridynamics surrogate model can be employed in further prediction tasks with different grid resolutions from training, and hence allows for substantial reductions in computational cost compared with MD. We illustrate the efficacy of the proposed approach with several numerical tests for the dynamic crack propagation problem in a single-layer graphene. Our tests show that the proposed data-driven model is robust and generalizable, in the sense that it is capable of modeling the initialization and growth of fractures under discretization and loading settings that are different from the ones used during training.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Peridynamic neural operators: A data-driven nonlocal constitutive model for complex material responses

Neural operators, which can act as implicit solution operators of hidden governing equations, have recently become popular tools for learning the responses of complex real-world physical systems. Nevertheless, most neural operator applications have thus far been data-driven and neglect the intrinsic preservation of fundamental physical laws in data. Here, in this work, we introduce a novel integral neural operator architecture called the Peridynamic Neural Operator (PNO) that learns a nonlocal constitutive law from data. This neural operator provides a forward model in the form of state-based peridynamics, with objectivity and momentum balance laws automatically guaranteed. As applications, we demonstrate the expressivity and efficacy of our model in learning complex material behaviors from both synthetic and experimental data sets. We also compare the performances with baseline models that use predefined constitutive laws. We show that, owing to its ability to capture complex responses, our learned neural operator achieves improved accuracy and efficiency. Moreover, by preserving the essential physical laws within the neural network architecture, the PNO is robust in treating noisy data. The method shows generalizability to different domain configurations, external loadings, and discretizations.

42 ENGINEERING↗
DOE OSTI2022

Data–driven and constrained optimization of semi–local exchange and nonlocal correlation functionals for materials and surface chemistry

Reliable predictions of surface chemical reaction energetics require an accurate description of both chemisorption and physisorption. Herein, we present an empirical approach to simultaneously optimize semi-local exchange and nonlocal correlation of a density functional approximation to improve these energetics. A combination of reference data for solid bulk, surface, and gas-phase chemistry and physical exchange-correlation model constraints leads to the VCML-rVV10 exchange-correlation functional. Owing to the variety of training data, the applicability of VCML-rVV10 extends beyond surface chemistry simulations. It provides optimized gas phase reaction energetics and an accurate description of bulk lattice constants and elastic properties.

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

Data-driven nonlocal model for fragmentation in the crushing of solids

A technique is proposed for reproducing particle size distributions in three-dimensional simulations of the crushing and comminution of solid materials. The method is designed to produce realistic distributions over a wide range of loading conditions, especially for small fragments. In contrast to most existing methods, the new model does not explicitly treat the small-scale process of fracture. Instead, it uses measured fragment distributions from laboratory tests as the basic material property that is incorporated into the algorithm, providing a data-driven approach. The algorithm is implemented within a nonlocal peridynamic solver, which simulates the underlying continuum mechanics and contact interactions between fragments after they are formed. Finally, the technique is illustrated in reproducing fragmentation data from drop weight testing on sandstone samples.

58 GEOSCIENCES↗