Search NASA⌕ Search

SEARCH · Search NASA

Results for “Analytic linearization”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

The spin polarized linear response from density functional theory: Theory and application to atoms

Within the context of spin polarized conceptual density functional theory, the spin polarized linear response functions are introduced both in the [N, N{sub s}] and [N{sub α}, N{sub β}] representations. The mathematical relations between the spin polarized linear response functions in both representations are examined and an analytical expression for the spin polarized linear response functions in the [N{sub α}, N{sub β}] representation is derived. The spin polarized linear response functions were calculated for all atoms up to and including argon. To simplify the plotting of our results, we integrated χ(r, r′) to a quantity χ(r, r{sup ′}), circumventing the θ and ϕ dependence. This allows us to plot and to investigate the periodicity throughout the first three rows in the periodic table within the two different representations. For the first time, χ{sub αβ}(r, r{sup ′}), χ{sub βα}(r, r{sup ′}), and χ{sub SS}(r, r{sup ′}) plots have been calculated and discussed. By integration of the spin polarized linear response functions, different components to the polarisability, α{sub αα}, α{sub αβ}, α{sub βα}, and α{sub ββ} have been calculated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Unsteady fluid flow in a slightly curved pipe: A comparative study of a matched asymptotic expansions solution with a single analytical solution

The present work is motivated by the fact that blood flow in the aorta and the main arteries is governed by large finite values of the Womersley number α and for such values of α there is not any analytical solution in the literature. The existing numerical solutions, although accurate, give limited information about the factors that affect the flow, whereas an analytical approach has an advantage in that it can provide physical insight to the flow mechanism. Having this in mind, we seek analytical solution to the equations of the fluid flow driven by a sinusoidal pressure gradient in a slightly curved pipe of circular cross section when the Womersley number varies from small finite to infinite values. Initially the equations of motion are expanded in terms of the curvature ratio δ and the resulting linearized equations are solved analytically in two ways. In the first, we match the solution for the main core to that for the Stokes boundary layer. This solution is valid for very large values of α. In the second, we derive a straightforward single solution valid to the entire flow region and for 8 ≤ α < ∞, a range which includes the values of α that refer to the physiological flows. Each solution contains expressions for the axial velocity, the stream function, and the wall stresses and is compared to the analogous forms presented in other studies. The two solutions give identical results to each other regarding the axial flow but differ in the secondary flow and the circumferential wall stress, due to the approximations employed in the matched asymptotic expansion process. The results on the stream function from the second solution are in agreement with analogous results from other numerical solutions. The second solution predicts that the atherosclerotic plaques may develop in any location around the cross section of the aortic wall unlike to the prescribed locations predicted by the first solution. In addition, it gives circumferential wall stresses augmented by approximately 100% with respect to the matched asymptotic expansions, a factor that may contribute jointly with other pathological factors to the faster aging of the arterial system and the possible malfunction of the aorta.

42 ENGINEERING↗
DOE OSTI2018

Exploiting graphical processing units to enable quantum chemistry calculation of large solvated molecules with conductor-like polarizable continuum models

The conductor–like polarizable continuum model (C–PCM) with switching/Gaussian smooth discretization is a widely used implicit solvation model in quantum chemistry. We have previously implemented C–PCM solvation for Hartree–Fock (HF) and density functional theory (DFT) on graphical processing units (GPUs), enabling the quantum mechanical treatment of large solvated biomolecules. Here, we first propose a GPU–based algorithm for the PCM conjugate gradient linear solver that greatly improves the performance for very large molecules. The overhead for PCM–related evaluations now consumes less than 15% of the total runtime for DFT calculations on large molecules. Second, we demonstrate that our algorithms tailored for ground state C–PCM are transferable to excited state properties. Using a single GPU, our method evaluates the analytic gradient of the linear response PCM time–dependent density functional theory energy up to 80× faster than a conventional central processing unit (CPU)–based implementation. In addition, our C–PCM algorithms are transferable to other methods that require electrostatic potential (ESP) evaluations. For example, we achieve speed–ups of up to 130× for restricted ESP–based atomic charge evaluations, when compared to CPU–based codes. As a result, we also summarize and compare the different PCM cavity discretization schemes used in some popular quantum chemistry packages as a reference for both users and developers.

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

Ion-temperature-gradient stability near the magnetic axis of quasisymmetric stellarators

Abstract The stability of the ion-temperature gradient mode in quasisymmetric stellarators is assessed. This is performed using a set of analytical estimates together with linear gyrokinetic simulations. The peak growth rates, their corresponding real frequencies and wave-vectors are identified. A comparison is made between a first-order near-axis expansion model and eleven realistic designs obtained using numerical optimization methods. It is found that while the near-axis expansion is able to replicate the growth rates, real frequencies and perpendicular wave-vector at the inner core (both using simplified dispersion relations and first-principle gyrokinetic simulations), it leads to an overestimation of the growth rate at larger radii. An approximate analytic solution of the ITG dispersion relation for the non-resonant limit suggests growth rates could be systematically higher in quasi-axisymmetric (QA) configurations compared to quasi-helically (QH) symmetric ones. However except for very close to the axis, linear gyrokinetic simulations do not show systematic differences between QA and QH configurations.

Physics↗
DOE OSTI2015

Stable static structures in models with higher-order derivatives

We investigate the presence of static solutions in generalized models described by a real scalar field in four-dimensional space–time. We study models in which the scalar field engenders higher-order derivatives and spontaneous symmetry breaking, inducing the presence of domain walls. Despite the presence of higher-order derivatives, the models keep to equations of motion second-order differential equations, so we focus on the presence of first-order equations that help us to obtain analytical solutions and investigate linear stability on general grounds. We then illustrate the general results with some specific examples, showing that the domain wall may become compact and that the zero mode may split. Moreover, if the model is further generalized to include k-field behavior, it may contribute to split the static structure itself.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

A boundary condition to the Khokhlov-Zabolotskaya equation for modeling strongly focused nonlinear ultrasound fields

An equivalent source model was proposed as a boundary condition to the nonlinear parabolic Khokhlov-Zabolotskaya (KZ) equation to simulate high intensity focused ultrasound (HIFU) fields generated by medical ultrasound transducers with the shape of a spherical shell. The boundary condition was set in the initial plane; the aperture, the focal distance, and the initial pressure of the source were chosen based on the best match of the axial pressure amplitude and phase distributions in the Rayleigh integral analytic solution for a spherical transducer and the linear parabolic approximation solution for the equivalent source. Analytic expressions for the equivalent source parameters were derived. It was shown that the proposed approach allowed us to transfer the boundary condition from the spherical surface to the plane and to achieve a very good match between the linear field solutions of the parabolic and full diffraction models even for highly focused sources with F-number less than unity. The proposed method can be further used to expand the capabilities of the KZ nonlinear parabolic equation for efficient modeling of HIFU fields generated by strongly focused sources.

42 ENGINEERING↗
DOE OSTI2024

Leveraging design of experiments to build chemometric models for the quantification of uranium (VI) and HNO3 by Raman spectroscopy

Partial least squares regression (PLSR) and support vector regression (SVR) models were optimized for the quantification of U(VI) (10–320 g L −1 ) and HNO 3 (0.6–6 M) by Raman spectroscopy with optimized calibration sets chosen by optimal design of experiments. The designed approach effectively minimized the number of samples in the calibration set for PLSR and SVR by selecting sample concentrations with a quadratic process model, despite complex confounding and covarying spectral features in the spectra. The top PLS2 model resulted in percent root mean square errors of prediction for U(VI), HNO 3 , and NO 3 − of 3.7%, 3.6%, and 2.9%, respectively. PLS1 models performed similarly despite modeling an analyte with a majority linear response (i.e., uranyl symmetric stretch) and another with more covarying vibrational modes (i.e., HNO 3 ). Partial least squares (PLS) model loadings and regression coefficients were evaluated to better understand the relationship between weaker Raman bands and covarying spectral features. Support vector machine models outperformed PLS1 models, resulting in percent root mean square error of prediction values for U(VI) and HNO 3 of 1.5% and 3.1%, respectively. The optimal nonlinear SVR model was trained using a similar number of samples (11) compared with the PLSR model, even though PLS is a linear modeling approach. The generic D-optimal design presented in this work provides a robust statistical framework for selecting training set samples in disparate two-factor systems. This approach reinforces Raman spectroscopy for the quantification of species relevant to the nuclear fuel cycle and provides a robust chemometric modeling approach to bolster online monitoring in challenging process environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Cold dark energy constraints from the abundance of galaxy clusters

We constrain cold dark energy of negligible sound speed using galaxy cluster abundance observations. In contrast to standard quasi-homogeneous dark energy, negligible sound speed implies clustering of the dark energy fluid at all scales, allowing us to measure the effects of dark energy perturbations at cluster scales. We compare those models and set the stage for using non-linear information from semi-analytical modelling in cluster growth data analyses. For this, we recalibrate the halo mass function with non-linear characteristic quantities, the spherical collapse threshold and virial overdensity, that account for model and redshift-dependent behaviours, as well as an additional mass contribution for cold dark energy. Here in this paper, we present the first constraints from this cold dark matter plus cold dark energy mass function using our cluster abundance likelihood, which self-consistently accounts for selection effects, covariances and systematic uncertainties. We combine cluster growth data with cosmic microwave background, supernovae Ia and baryon acoustic oscillation data, and find a shift between cold versus quasi-homogeneous dark energy of up to 1σ. We make a Fisher matrix forecast of constraints attainable with cluster growth data from the ongoing Dark Energy Survey (DES). For DES, we predict ~ 50 percent tighter constraints on (Ωm, w) for cold dark energy versus wCDM models, with the same free parameters. Overall, we show that cluster abundance analyses are sensitive to cold dark energy, an alternative, viable model that should be routinely investigated alongside the standard dark energy scenario.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Scalings for the Alfvén-cyclotron instability: Linear dispersion theory and hybrid particle-in-cell simulations: Scalings of Alfven-Cyclotron Instability

The Alfvén-cyclotron instability is driven by an ion temperature anisotropy such that T ⊥ /T || >1 where ⊥ and || denote directions perpendicular and parallel to a uniform background magnetic field B o , respectively. The computations presented here consider a model of a magnetized, homogeneous, collisionless plasma. Two representations of the proton velocity distribution are considered: a single bi-Maxwellian and a magnetospheric-like configuration of two components, a more dense, relatively cool, isotropic component and a less dense, relatively hot, bi-Maxwellian component which drives the instability. Only wave propagation parallel to B o is considered. Here, using numerical solutions of the full kinetic linear dispersion equation, concise analytic expressions for the scaling of the dimensionless maximum instability growth rate and the corresponding dimensionless real frequency are derived as functions of three dimensionless variables: the hot proton temperature anisotropy, the relative hot proton density, and the hot proton β || . Furthermore, using one-dimensional hybrid particle-in-cell simulations of this same instability, a third relation for the scaling of the maximum amplitude of the dimensionless fluctuating magnetic field energy density is derived.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Optimal smoothing length scale for actuator line models of wind turbine blades based on Gaussian body force distribution: Wind energy, actuator line model

The actuator line model (ALM) is a commonly used method to represent lifting surfaces such as wind turbine blades within large-eddy simulations (LES). In the ALM, the lift and drag forces are replaced by an imposed body force that is typically smoothed over several grid points using a Gaussian kernel with some prescribed smoothing width e. To date, the choice of e has most often been based on numerical considerations related to the grid spacing used in LES. However, especially for finely resolved LES with grid spacings on the order of or smaller than the chord length of the blade, the best choice of e is not known. In this work, a theoretical approach is followed to determine the most suitable value of e, based on an analytical solution to the linearized inviscid flow response to a Gaussian force. We find that the optimal smoothing width eopt is on the order of 14%-25% of the chord length of the blade, and the center of force is located at about 13%-26% downstream of the leading edge of the blade for the cases considered. These optimal values do not depend on angle of attack and depend only weakly on the type of lifting surface. It is then shown that an even more realistic velocity field can be induced by a 2-D elliptical Gaussian lift-force kernel. Some results are also provided regarding drag force representation.

17 WIND ENERGY↗
DOE OSTI2021

Rayleigh–Taylor and Richtmyer–Meshkov instabilities: A journey through scales

Hydrodynamic instabilities such as Rayleigh–Taylor (RT) and Richtmyer–Meshkov (RM) instabilities usually appear in conjunction with the Kelvin–Helmholtz (KH) instability and are found in many natural phenomena and engineering applications. They frequently result in turbulent mixing, which has a major impact on the overall flow development and other effective material properties. This can either be a desired outcome, an unwelcome side effect, or just an unavoidable consequence, but must in all cases be characterized in any model. The RT instability occurs at an interface between different fluids, when the light fluid is accelerated into the heavy. The RM instability may be considered a special case of the RT instability, when the acceleration provided is impulsive in nature such as that resulting from a shock wave. Here in this pedagogical review, we provide an extensive survey of the applications and examples where such instabilities play a central role. First, fundamental aspects of the instabilities are reviewed including the underlying flow physics at different stages of development, followed by an overview of analytical models describing the linear, nonlinear and fully turbulent stages. RT and RM instabilities pose special challenges to numerical modeling, due to the requirement that the sharp interface separating the fluids be captured with fidelity. These challenges are discussed at length here, followed by a summary of the significant progress in recent years in addressing them. Examples of the pivotal roles played by the instabilities in applications are given in the context of solar prominences, ionospheric flows in space, supernovae, inertial fusion and pulsed-power experiments, pulsed detonation engines and Scramjets. Progress in our understanding of special cases of RT/RM instabilities is reviewed, including the effects of material strength, chemical reactions, magnetic fields, as well as the roles the instabilities play in ejecta formation and transport, and explosively expanding flows. The article is addressed to a broad audience, but with particular attention to graduate students and researchers who are interested in the state-of-the-art in our understanding of the instabilities and the unique issues they present in the applications in which they are prominent.

42 ENGINEERING↗
DOE OSTI2011

Fast numerical treatment of nonlinear wave equations by spectral methods

A method is presented that accelerates spectral methods for numerical solution of a broad class of nonlinear partial differential wave equations that are first order in time and that arise in plasma wave theory. The approach involves exact analytical treatment of the linear part of the wave evolution including growth and damping as well as dispersion. After introducing the method for general scalar and vector equations, we discuss and illustrate it in more detail in the context of the coupling of high- and low-frequency plasma wave modes, as modeled by the electrostatic and electromagnetic Zakharov equations in multiple dimensions. For computational efficiency, the method uses eigenvector decomposition, which is particularly advantageous when the wave damping is mode-dependent and anisotropic in wavenumber space. In this context, it is shown that the method can significantly speed up numerical integration relative to standard spectral or finite difference methods by allowing much longer time steps, especially in the limit in which the nonlinear Schroedinger equation applies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2011

The Photon Impact Factor for DIS at NLO: analytic result

Using the Operator Product Expansion for high-energy scattering processes, we compute the photon impact factor at next-to-leading order accuracy. We obtain an analytic expression as a linear combination of five independent conformal tensor structures.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Boussinesq approximation for Rayleigh-Taylor and Richtmyer-Meshkov instabilities

We apply numerical and analytic techniques to study the Boussinesq approximation in Rayleigh-Taylor and Richtmyer-Meshkov instabilities. In this approximation, one sets the Atwood number A equal to zero except where it multiplies the acceleration g or velocity-jump Δv. While this approximation is generally applied to low-A systems, we show that it can be applied to high-A systems also in certain regimes and to the “bubble” part of the instability, i.e., the penetration depth of the lighter fluid into the heavier fluid. It cannot be applied to the spike. We extend the Boussinesq approximation for incompressible fluids and show that it always overestimates the penetration depth but the error is never more than about 41%. The effect of compressibility is studied by analytic techniques in the linear regime which indicate that compressibility has the opposite effect and the Boussinesq approximation underestimates bubbles by about 14%. We also present direct numerical simulations of two compressible systems which have approximately the same AΔv: a low-A air/CO2 system shocked at Ms = 1.57, and a high-A air/SF6 system shocked at Ms = 1.24. While the bubbles are approximately equal, the lower-A system has a shorter (less penetrating) spike; however, because its mushrooms are more tightly wound, the low-A system has the larger interface area.

Mikaelian, Karnig O.↗
DOE OSTI2017

Poloidal asymmetry in the narrow heat flux feature in the TCV scrape-off layer

Heat flux profiles inferred from a reciprocating probe at the outer midplane of the TCV tokamak during inner wall limited discharges feature radial fall-off lengths that shorten near the last closed flux surface (LCFS) consistent with the so-called narrow feature. The narrow feature is significantly wider on the outboard side compared with that measured on the inner wall by infrared thermography, so it is difficult to discern from the main scrape-off layer feature. After small shifts were applied for alignment, the fraction of the power contained in the narrow feature matches between inboard and outboard measurements, and they scale together with plasma current Ip, suggesting that we are observing the same phenomenon. The outboard side fall-off length within the narrow feature is found to scale closely with the radial correlation length of the edge turbulence as expected if the narrow feature arises due to radially sheared E x B flows. This is found to hold true even for cases where the narrow feature is weak and the fall-off lengths are approaching that of the far scrape-off layer. After the small shifts for alignment, non-zero floating potential profiles were found to match between inboard and outboard sides. A simple model of polarization and diamagnetic cross-field currents is described, which is consistent with the shape of these floating potential profiles. The model predicts that the floating potential at the LCFS must be negative, which supports the argument to shift the upstream measurements. The predicted currents are also consistent with the E x B flows believed to cause the narrow feature. The model is used to predict the magnitude of the floating potential of the LCFS, and the results are found to match measurements for all values of I p . This paper therefore demonstrates consistency between the measurements of the narrow feature on the inboard and outboard sides of the plasma, as well as consistency between the measurements, non-linear turbulence simulations, and analytical models of the narrow feature arising from sheared E x B flows.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Surface coverage dynamics for reversible dissociative adsorption on finite linear lattices

Dissociative adsorption onto a surface introduces dynamic correlations between neighboring sites not found in non-dissociative absorption. We study surface coverage dynamics where reversible dissociative adsorption of dimers occurs on a finite linear lattice. We derive analytic expressions for the equilibrium surface coverage as a function of the number of reactive sites, N, and the ratio of the adsorption and desorption rates. Using these results, we characterize the finite size effect on the equilibrium surface coverage. For comparable N’s, the finite size effect is significantly larger when N is even than when N is odd. Moreover, as N increases, the size effect decays more slowly in the even case than in the odd case. The finite-size effect becomes significant when adsorption and desorption rates are considerably different. These finite-size effects are related to the number of accessible configurations in a finite system where the odd-even dependence arises from the limited number of accessible configurations in the even case. We confirm our analytical results with kinetic Monte Carlo simulations. We also analyze the surface-diffusion case where adsorbed atoms can hop into neighboring sites. As expected, the odd-even dependence disappears because more configurations are accessible in the even case due to surface diffusion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗