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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Analytical model for quasi-linear flow response to resonant magnetic perturbation in resistive-inertial and viscous-resistive regimes

In this work, a quasi-linear model for plasma flow response to the resonant magnetic perturbation (RMP) in a tokamak has been rigorously developed in the resistive-inertial (RI) and viscousresistive (VR) regimes purely from the two-field reduced MHD model. Models for plasma response to RMP are commonly composed of equations for the resonant magnetic field response (i.e. the magnetic island) and the torque balance of plasma flow. However, in previous plasma response models, the magnetic island and the torque balance equations are often derived separately from reduced MHD and full MHD equations, respectively. By contrast, in this work we derive both the magnetic island response and the torque balance equations in a quasi-linear model for plasma flow response entirely from a set of two-field reduced MHD equations. Such a quasi-linear model can recover previous plasma flow response models within certain limits and approximations. Furthermore, the physical origins of quasi-linear forces and moments in the flow response equation are also accurately calculated and clarified self-consistently.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Explicit environmental and vibronic effects in simulations of linear and nonlinear optical spectroscopy

Accurately simulating the linear and nonlinear electronic spectra of condensed phase systems and accounting for all physical phenomena contributing to spectral line shapes presents a significant challenge. Vibronic transitions can be captured through a harmonic model generated from the normal modes of a chromophore, but it is challenging to also include the effects of specific chromophore–environment interactions within such a model. We work to overcome this limitation by combining approaches to account for both explicit environment interactions and vibronic couplings for simulating both linear and nonlinear optical spectra. We present and show results for three approaches of varying computational cost for combining ensemble sampling of chromophore–environment configurations with Franck–Condon line shapes for simulating linear spectra. We present two analogous approaches for nonlinear spectra. Simulated absorption spectra and two-dimensional electronic spectra (2DES) are presented for the Nile red chromophore in different solvent environments. Furthermore, employing an average Franck–Condon or 2DES line shape appears to be a promising method for simulating linear and nonlinear spectroscopy for a chromophore in the condensed phase.

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

Influence of non-adiabatic effects on linear absorption spectra in the condensed phase: Methylene blue

Modeling linear absorption spectra of solvated chromophores is highly challenging as contributions are present both from coupling of the electronic states to nuclear vibrations and from solute–solvent interactions. In systems where excited states intersect in the Condon region, significant non-adiabatic contributions to absorption line shapes can also be observed. Here, we introduce a robust approach to model linear absorption spectra accounting for both environmental and non-adiabatic effects from first principles. This model parameterizes a linear vibronic coupling (LVC) Hamiltonian directly from energy gap fluctuations calculated along molecular dynamics (MD) trajectories of the chromophore in solution, accounting for both anharmonicity in the potential and direct solute–solvent interactions. The resulting system dynamics described by the LVC Hamiltonian are solved exactly using the thermalized time-evolving density operator with orthogonal polynomials algorithm (T-TEDOPA). The approach is applied to the linear absorption spectrum of methylene blue in water. We show that the strong shoulder in the experimental spectrum is caused by vibrationally driven population transfer between the bright S1 and the dark S2 states. The treatment of the solvent environment is one of many factors that strongly influence the population transfer and line shape; accurate modeling can only be achieved through the use of explicit quantum mechanical solvation. The efficiency of T-TEDOPA, combined with LVC Hamiltonian parameterizations from MD, leads to an attractive method for describing a large variety of systems in complex environments from first principles.

Dunnett, Angus J. (ORCID:0000000285797826)↗
DOE OSTI2023

An accurate and efficient Ehrenfest dynamics approach for calculating linear and nonlinear electronic spectra

Linear and nonlinear electronic spectra provide an important tool to probe the absorption and transfer of electronic energy. Here, we introduce a pure state Ehrenfest approach to obtain accurate linear and nonlinear spectra that is applicable to systems with large numbers of excited states and complex chemical environments. We achieve this by representing the initial conditions as sums of pure states and unfolding multi-time correlation functions into the Schrödinger picture. By doing this, we show that one can obtain significant improvements in accuracy over the previously used projected Ehrenfest approach and that these benefits are particularly pronounced in cases where the initial condition is a coherence between excited states. While such initial conditions do not arise when calculating linear electronic spectra, they play a vital role in capturing multidimensional spectroscopies. We demonstrate the performance of our method by showing that it is able to quantitatively capture the exact linear, 2D electronic spectroscopy, and pump–probe spectra for a Frenkel exciton model in slow bath regimes and is even able to reproduce the main spectral features in fast bath regimes.

Chemistry↗
DOE OSTI2023

Linear shaped-charge jet optimization using machine learning methods

Linear shaped charges are used to focus energy into rapidly creating a deep linear incision. The general design of a shaped charge involves detonating a confined mass of high explosive (HE) with a metal-lined concave cavity on one side to produce a high velocity jet for the purpose of striking and penetrating a given material target. This jetting effect occurs due to the interaction of the detonation wave with the cavity geometry, which produces an unstable fluid phenomenon known as the Richtmyer–Meshkov instability and results in the rapid growth of a long narrow jet. We apply machine learning and optimization methods to hydrodynamics simulations of linear shaped charges to improve the simulated jet characteristics. The designs that we propose and investigate in this work generally involve modifying the behavior of the detonation waves prior to interaction with the liner material. These designs include the placement of multiple detonators and the use of metal inclusions within the HE. In conclusion, we are able to produce a linear shaped-charge design with a higher penetration depth than the baseline case that we consider and accomplish this using the same amount of or less HE.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Natural formation of linear defect structures in MoS 2

Near surface defects can significantly impact the quality of metallic interconnects and other interfaces necessary to create device structures incorporating two-dimensional materials. Furthermore, the impact of such defects can strongly depend on their organization. In this study, we present scanning tunneling microscopy images and tunneling spectroscopy of point and linear defects near the surface of natural MoS 2 . The point defects share similar structural and electronic characteristics and occur with comparable frequency as subsurface sulfur vacancies observed previously on natural MoS 2 . The linear defects observed here occur less frequently than the point defects but share the same depth profile and electronic structure. These data indicate that the linear defects are actually a one-dimensional organization of subsurface sulfur vacancies. Our density functional calculations agree with this assessment in that, for sufficient local defect concentrations, it is energetically more favorable for the defects to be organized in a linear fashion rather than as clusters or even isolated single point defects. Given these measurements were taken from naturally formed MoS 2 , this organization likely occurs during crystal formation. Considering the impact of one-dimensional organization on the local properties of layered materials, and the potential for them to be introduced purposefully during crystal formation, research into the formation mechanism and properties of these defects could enable new paths for defect engineering in MoS 2 -based systems.

2D materials↗
DOE OSTI2026

A Tutorial on Bayesian analysis of linear shock compression data

Gas gun and other shock compression experiments often produce shock wave velocity measurements that are linearly associated with particle velocity. Traditionally, this empirical relationship is quantified with a single Hugoniot curve that is estimated using least squares regression. However, for downstream modeling and simulation tasks, it is often more useful to have multiple Hugoniot curves in the pressure–volume plane that are consistent with the data. We employ Bayesian uncertainty quantification methods as a framework for propagating measurement uncertainty through to model parameters and predictions. Specifically, this Tutorial shows how to sample multiple Hugoniot curves in the pressure–volume plane that are consistent with the shock wave-particle velocity measurements in a two-step Bayesian approach. First, we obtain an analytical expression for the posterior distribution of the linear model parameters using Bayesian linear regression. Second, we propagate samples from the posterior distribution through the Rankine–Hugoniot equations to yield Hugoniot curves in the pressure–volume plane. The procedure is demonstrated with publicly available data on argon, copper, and nickel, and compared against bootstrapping and linear regression. The Bayesian procedure is shown to be interpretable, computationally inexpensive, and less sensitive than an alternative bootstrapping approach to the removal of the point in the copper dataset that has the largest particle velocity. As a Tutorial on Bayesian methodology for the shock compression community, we provide several derivations and explanations that make this paper self-contained, and make all code and data available at github.com/llnl/BALSCD.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

EXPLORING THE VARIABLE SKY WITH LINEAR. III. CLASSIFICATION OF PERIODIC LIGHT CURVES

We describe the construction of a highly reliable sample of ∼7000 optically faint periodic variable stars with light curves obtained by the asteroid survey LINEAR across 10,000 deg{sup 2} of the northern sky. The majority of these variables have not been cataloged yet. The sample flux limit is several magnitudes fainter than most other wide-angle surveys; the photometric errors range from ∼0.03 mag at r = 15 to ∼0.20 mag at r = 18. Light curves include on average 250 data points, collected over about a decade. Using Sloan Digital Sky Survey (SDSS) based photometric recalibration of the LINEAR data for about 25 million objects, we selected ∼200,000 most probable candidate variables with r < 17 and visually confirmed and classified ∼7000 periodic variables using phased light curves. The reliability and uniformity of visual classification across eight human classifiers was calibrated and tested using a catalog of variable stars from the SDSS Stripe 82 region and verified using an unsupervised machine learning approach. The resulting sample of periodic LINEAR variables is dominated by 3900 RR Lyrae stars and 2700 eclipsing binary stars of all subtypes and includes small fractions of relatively rare populations such as asymptotic giant branch stars and SX Phoenicis stars. We discuss the distribution of these mostly uncataloged variables in various diagrams constructed with optical-to-infrared SDSS, Two Micron All Sky Survey, and Wide-field Infrared Survey Explorer photometry, and with LINEAR light-curve features. We find that the combination of light-curve features and colors enables classification schemes much more powerful than when colors or light curves are each used separately. An interesting side result is a robust and precise quantitative description of a strong correlation between the light-curve period and color/spectral type for close and contact eclipsing binary stars (β Lyrae and W UMa): as the color-based spectral type varies from K4 to F5, the median period increases from 5.9 hr to 8.8 hr. These large samples of robustly classified variable stars will enable detailed statistical studies of the Galactic structure and physics of binary and other stars and we make these samples publicly available.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Convective overstability in accretion disks: Three-dimensional linear analysis and nonlinear saturation

Recently, Klahr and Hubbard claimed that a hydrodynamical linear overstability exists in protoplanetary disks, powered by buoyancy in the presence of thermal relaxation. We analyze this claim, confirming it through rigorous compressible linear analysis. We model the system numerically, reproducing the linear growth rate for all cases studied. We also study the saturated properties of the overstability in the shearing box, finding that the saturated state produces finite amplitude fluctuations strong enough to trigger the subcritical baroclinic instability (SBI). Saturation leads to a fast burst of enstrophy in the box, and a large-scale vortex develops in the course of the next ≈100 orbits. The amount of angular momentum transport achieved is of the order of α ≈ 10{sup –3}, as in compressible SBI models. For the first time, a self-sustained three-dimensional vortex is produced from linear amplitude perturbation of a quiescent base state.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Linear Vlasov theory in the shearing sheet approximation with application to the magneto-rotational instability

We derive the conductivity tensor for axisymmetric perturbations of a hot, collisionless, and charge-neutral plasma in the shearing sheet approximation. Our results generalize the well-known linear Vlasov theory for uniform plasmas to differentially rotating plasmas and can be used for wide range of kinetic stability calculations. We apply these results to the linear theory of the magneto-rotational instability (MRI) in collisionless plasmas. We show analytically and numerically how the general kinetic theory results derived here reduce in appropriate limits to previous results in the literature, including the low-frequency guiding center (or 'kinetic MHD') approximation, Hall magnetohydrodynamics (MHD), and the gyro-viscous approximation. We revisit the cold plasma model of the MRI and show that, contrary to previous results, an initially unmagnetized collisionless plasma is linearly stable to axisymmetric perturbations in the cold plasma approximation. In addition to their application to astrophysical plasmas, our results provide a useful framework for assessing the linear stability of differentially rotating plasmas in laboratory experiments.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Linearly supporting feature extraction for automated estimation of stellar atmospheric parameters

We describe a scheme to extract linearly supporting (LSU) features from stellar spectra to automatically estimate the atmospheric parameters T{sub eff}, log g, and [Fe/H]. “Linearly supporting” means that the atmospheric parameters can be accurately estimated from the extracted features through a linear model. The successive steps of the process are as follow: first, decompose the spectrum using a wavelet packet (WP) and represent it by the derived decomposition coefficients; second, detect representative spectral features from the decomposition coefficients using the proposed method Least Absolute Shrinkage and Selection Operator (LARS){sub bs}; third, estimate the atmospheric parameters T{sub eff}, log g, and [Fe/H] from the detected features using a linear regression method. One prominent characteristic of this scheme is its ability to evaluate quantitatively the contribution of each detected feature to the atmospheric parameter estimate and also to trace back the physical significance of that feature. This work also shows that the usefulness of a component depends on both the wavelength and frequency. The proposed scheme has been evaluated on both real spectra from the Sloan Digital Sky Survey (SDSS)/SEGUE and synthetic spectra calculated from Kurucz's NEWODF models. On real spectra, we extracted 23 features to estimate T{sub eff}, 62 features for log g, and 68 features for [Fe/H]. Test consistencies between our estimates and those provided by the Spectroscopic Parameter Pipeline of SDSS show that the mean absolute errors (MAEs) are 0.0062 dex for log T{sub eff} (83 K for T{sub eff}), 0.2345 dex for log g, and 0.1564 dex for [Fe/H]. For the synthetic spectra, the MAE test accuracies are 0.0022 dex for log T{sub eff} (32 K for T{sub eff}), 0.0337 dex for log g, and 0.0268 dex for [Fe/H].

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Gauge-invariant gravitational waves in matter beyond linearized gravity

Modeling the propagation of gravitational waves (GWs) in media other than vacuum is complicated by the gauge freedom of linearized gravity in that, once nonlinearities are taken into consideration, gauge artifacts can cause spurious acceleration of the matter. To eliminate these artifacts, we propose how to keep the theory of dispersive GWs gauge-invariant beyond the linear approximation and, in particular, obtain an unambiguous gauge-invariant expression for the energy–momentum of a GW in a dispersive medium. Using analytic tools from plasma physics, we propose an exactly gauge-invariant 'quasilinear' theory, in which GWs are governed by linear equations and also affect the background metric on scales large compared to their wavelength. As a corollary, the gauge-invariant geometrical optics of linear dispersive GWs in a general background is formulated. As an example, we show how the well-known properties of vacuum GWs are naturally and concisely yielded by our theory in a manifestly gauge-invariant form. We also show how the gauge invariance can be maintained within a given accuracy to an arbitrary order in the GW amplitude. These results are intended to form a physically meaningful framework for studying dispersive GWs in matter.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

A method to test the coupling strength of the linear and nonlinear contributions to higher-order flow harmonics via event shape engineering

A Multi-Phase Transport (AMPT) model is used to study the efficacy of shape-engineered events to delineate the degree of coupling between the linear and nonlinear contributions to the higher-order flow harmonics v 4 and v 5 . Here, the study shows that the nonlinear contributions are strongly shape-dependent while the linear contributions are shape-independent, indicating little if any, coupling between the linear and nonlinear flow coefficients. The experimental verification of such patterns could be an invaluable tool for robust extraction of the linear and mode-coupled flow coefficients, especially for beam energies where the charged particle multiplicity and the event statistics precludes the use of current methods to establish the coupling strength.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Poisson-Boltzmann Theory with Non-Linear Ion Correlations

The Poisson-Boltzmann (PB) theory is widely used to depict ionic systems in a mean-field manner without considering the correlations between ions. A modified theory including ion correlation effect while retaining the simplicity of the original PB theory is desired. Although recent theoretical efforts successfully incorporate ion correlations into the PB equation as the self-energy, the results deviate significantly from our molecular dynamics (MD) simulation results due to the linear form of the self-energy. We herein reinterpret the self-energy term from a physics point of view, on the basis of which we present a new way for incorporating ion correlations into the original PB equation by utilizing the Green’s function with a non-linear form of the self-energy. Justified by our MD simulation results, our modified PB theory with non-linear ion correlations surpasses linearly formed modified PB theories.

Su, Mao↗
DOE OSTI2014

Structure formation with massive neutrinos: going beyond linear theory

We compute non-linear corrections to the matter power spectrum taking the time- and scale-dependent free-streaming length of neutrinos into account. We adopt a hybrid scheme that matches the full Boltzmann hierarchy to an effective two-fluid description at an intermediate redshift. The non-linearities in the neutrino component are taken into account by using an extension of the time-flow framework. We point out that this remedies a spurious behaviour that occurs when neglecting non-linear terms for neutrinos. This behaviour is related to how efficiently short modes decouple from long modes and can be traced back to the violation of momentum conservation if neutrinos are treated linearly. Furthermore, we compare our results at next to leading order to various other methods and quantify the accuracy of the fluid description. Due to the correct decoupling behaviour of short modes, the two-fluid scheme is a suitable starting point to compute higher orders in perturbations or for resummation methods.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

f(R) gravity on non-linear scales: the post-Friedmann expansion and the vector potential

Many modified gravity theories are under consideration in cosmology as the source of the accelerated expansion of the universe and linear perturbation theory, valid on the largest scales, has been examined in many of these models. However, smaller non-linear scales offer a richer phenomenology with which to constrain modified gravity theories. Here, we consider the Hu-Sawicki form of f(R) gravity and apply the post-Friedmann approach to derive the leading order equations for non-linear scales, i.e. the equations valid in the Newtonian-like regime. We reproduce the standard equations for the scalar field, gravitational slip and the modified Poisson equation in a coherent framework. In addition, we derive the equation for the leading order correction to the Newtonian regime, the vector potential. We measure this vector potential from f(R) N-body simulations at redshift zero and one, for two values of the f{sub R{sub 0}} parameter. We find that the vector potential at redshift zero in f(R) gravity can be close to 50% larger than in GR on small scales for |f{sub R{sub 0}}|=1.289 × 10{sup −5}, although this is less for larger scales, earlier times and smaller values of the f{sub R{sub 0}} parameter. Similarly to in GR, the small amplitude of this vector potential suggests that the Newtonian approximation is highly accurate for f(R) gravity, and also that the non-linear cosmological behaviour of f(R) gravity can be completely described by just the scalar potentials and the f(R) field.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Non-linearities in the Lyman-α forest and in its cross-correlation with dark matter halos

Here three-dimensional correlations of the Lyman-α (Lyα) forest and cross correlations between the Lyα forest and quasars have been measured on large scales, allowing a precise measurement of the baryon acoustic oscillation (BAO) feature at redshifts z > 2. These 3D correlations are often modelled using linear perturbation theory, but full-shape analyses to extract cosmological information beyond BAO will require more realistic models capable of describing non-linearities present at smaller scales. We present a measurement of the Lyα forest flux power spectrum from large hydrodynamic simulations — the Sherwood simulations — and compare it to different models describing the small-scale deviations from linear theory. We confirm that the model presented in Arinyo-i-Prats et al. (2015) fits the measured 3D power up to k = 10 h Mpc -1 with an accuracy better than 5%, and show that the same model can also describe the 1D correlations with similar precision. We also present, for the first time, an equivalent study for the cross-power spectrum of halos with the Lyα forest, and we discuss different challenges we face when modelling the cross-power spectrum beyond linear scales. We make all our measured power spectra public in https://github.com/andreufont/sherwoo_p3d. This study is a step towards joint analyses of 1D and 3D flux correlations, and towards using the quasar-Lyα cross-correlation beyond BAO analyses.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

A direct detection method of galaxy intrinsic ellipticity-gravitational shear correlation in non-linear regimes using self-calibration

Intrinsic alignment (IA) of galaxies is a challenging source of contamination in the Cosmic shear (GG) signals. The galaxy intrinsic ellipticity-gravitational shear (IG) correlation is generally the most dominant component of such contamination for cross-correlating redshift bins. One of the most effective techniques to mitigate such contamination is the self-calibration (SC) method which extracts the IG correlation and allows for its removal from the GG signal. In a photometric survey, the SC method first extracts the galaxy number density-galaxy intrinsic ellipticity (gI) correlation from the observed galaxy-galaxy lensing correlation using the redshift dependence of lens-source pairs. The IG correlation is computed through a scaling relation using the gI correlation and other lensing observables. The applicability of the SC method has so far been focused on the linear IA scales and the linear galaxy bias. We extend the SC method beyond the linear regime by modifying its scaling relation which can account for the non-linear galaxy bias model and various IA models. In this study, we provide a framework to detect the IG correlation for the redshift bins for source galaxies for the proposed year 1 survey of the Rubin Legacy Survey of Space and Time (LSST Y1). We tested the method for the tidal alignment and tidal torquing (TATT) model of IA and we found that the scaling relation is accurate within 10% and 20% for cross-correlating and auto-correlating redshift bins, respectively. Hence the suppression of IG contamination in observed GG correlation can be accomplished with a factor of 10 and 5, for cross-correlating and auto-correlating redshift bins, respectively. We tested the method's robustness and found that the suppression of IG contamination by a factor of 5 is still achievable for all combinations of cross-correlating bins even with the inclusion of a moderate amount of uncertainties on IA and bias parameters, respectively. We also make available, a branch of the code FAST-PT to provide gI correlations up to 1-loop order term used by the new SC method.

gravitational lensing↗