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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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NASA NTRS1983

Transformation of two and three-dimensional regions by elliptic systems

Finite difference methods for composite grids were analyzed. It was observed that linear interpolation between grids would suffice only where low order accuracy was required. In the context of fluid flow, this would be in regions where the flow was essentially free stream. Higher order interpolation schemes were also investigated. The well known quadratic and cubic interpolating polynomials would increase the formal accuracy of the overall numerical algorithm. However, it can also be shown that the stability of the algorithm may be adversely affected. Further numerical results are needed in order to assess the nature of this instability induced by the interpolation procedure. Finally, error analysis and the order of difference expressions on general curvilinear coordinates are discussed.

Thompson, J. F.↗

NASA NTRS1993

Positivity-preserving numerical schemes for multidimensional advection

This report describes the construction of an explicit, single time-step, conservative, finite-volume method for multidimensional advective flow, based on a uniformly third-order polynomial interpolation algorithm (UTOPIA). Particular attention is paid to the problem of flow-to-grid angle-dependent, anisotropic distortion typical of one-dimensional schemes used component-wise. The third-order multidimensional scheme automatically includes certain cross-difference terms that guarantee good isotropy (and stability). However, above first-order, polynomial-based advection schemes do not preserve positivity (the multidimensional analogue of monotonicity). For this reason, a multidimensional generalization of the first author's universal flux-limiter is sought. This is a very challenging problem. A simple flux-limiter can be found; but this introduces strong anisotropic distortion. A more sophisticated technique, limiting part of the flux and then restoring the isotropy-maintaining cross-terms afterwards, gives more satisfactory results. Test cases are confined to two dimensions; three-dimensional extensions are briefly discussed.

Leonard, B. P.↗

DOE OSTI2024

Stabilized bases for high-order, interpolation semi-Lagrangian, element-based tracer transport

In a computational fluid model of the atmosphere, the advective transport of trace species, or tracers, can be computationally expensive. For efficiency, models often use semi-Lagrangian advection methods. High-order interpolation semi-Lagrangian (ISL) methods, in particular, can be extremely efficient, if the problem of property preservation specific to them can be addressed. Atmosphere models often use geometrically and logically nonuniform grids for efficiency and, as a result, element-based discretizations. Such grids and discretizations make stability a particular problem for ISL methods. Generally, high-order, element-based ISL methods that use the natural polynomial interpolant associated with a nodal finite-element discretization are unstable. Here, we derive new bases having order of accuracy up to nine, with positive nodal weights, that stabilize the element-based ISL method. We use these bases to construct the linear advection operator in the property-preserving Interpolation Semi-Lagrangian Element-based Transport (Islet) method. Then we discuss key software implementation details. Finally, we show performance results for the Energy Exascale Earth System Model's atmosphere dynamical core, comparing the original and new transport methods. These simulations used up to 27,600 Graphical Processing Units (GPU) on the Oak Ridge Leadership Computing Facility's Summit supercomputer.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Spectral scheme for atomic structure calculations in density functional theory

In this study, we present a spectral scheme for atomic structure calculations in pseudopotential Kohn-Sham density functional theory. In particular, after applying an exponential transformation of the radial coordinates, we employ global polynomial interpolation on a Chebyshev grid, with derivative operators approximated using the Chebyshev differentiation matrix, and integrations using Clenshaw-Curtis quadrature. We demonstrate the accuracy and efficiency of the scheme through spin-polarized and unpolarized calculations for representative atoms, while considering local, semilocal, and hybrid exchange-correlation functionals. In particular, we find that $\mathcal{O}$(200) grid points are sufficient to achieve an accuracy of 1 microhartree in the eigenvalues for optimized norm conserving Vanderbilt pseudopotentials spanning the periodic table from atomic number Ζ = 1 to 83.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2021

A Feynman-Kac based numerical method for the exit time probability of a class of transport problems

The exit time probability, which gives the likelihood that an initial condition leaves a prescribed region of the phase space of a dynamical system at, or before, a given time, is arguably one of the most natural and important transport problems. In this work, we present an accurate and efficient numerical method for computing this probability for systems described by non-autonomous (time-dependent) stochastic differential equations (SDEs) or their equivalent Fokker-Planck partial differential equations. The method is based on the direct approximation of the Feynman-Kac formula that establishes a link between the adjoint Fokker-Planck equation and the forward SDE. The Feynman-Kac formula is approximated using the Gauss-Hermite quadrature rules and piecewise cubic Hermite interpolating polynomials, and a GPU accelerated matrix representation is used to compute the entire time evolution of the exit time probability using a single pass of the algorithm. The method is unconditionally stable, exhibits second order convergence in space, first order convergence in time, and it is straightforward to parallelize. Applications are presented to the advection diffusion of a passive tracer in a fluid flow exhibiting chaotic advection, and to the runaway acceleration of electrons in a plasma in the presence of an electric field, collisions, and radiation damping. Benchmarks against analytical solutions as well as comparisons with explicit and implicit finite difference standard methods for the adjoint Fokker-Planck equation are presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Exponentially Reduced Circuit Depths Using Trotter Error Mitigation

Product formulas are a popular class of digital quantum simulation algorithms due to their conceptual simplicity, low overhead, and performance, which often exceeds theoretical expectations. Recently, Richardson extrapolation and polynomial interpolation have been proposed to mitigate the Trotter error incurred by the use of these formulas. This work provides a rigorous, general analysis of these techniques for computing time-evolved observables, simplifying the interpolation algorithm in the process, and shows that extrapolation generically improves the performance of product formulas for this task. We demonstrate that, to achieve error 𝜖 in a simulation of time 𝑇 using a 𝑝 ⁢th-order product formula with extrapolation, circuit depths of 𝑂⁡(𝑇 1+1/𝑝 ⁢polylog (1/𝜖)) are sufficient—an exponential improvement in the precision over product formulas alone. Furthermore, we prove that these algorithms achieve commutator scaling, and improve the 𝑇 complexity for the interpolation algorithm. By relaxing the requirement of performing exact Chebyshev interpolation, our simplified algorithm eliminates the need for fractional implementations of Trotter steps, reducing computational overhead. Finally, we show these techniques can be combined with the classical shadows method to estimate many time-evolved local observables. Taken together, our findings provide the strongest evidence yet for the utility of Trotter error-mitigation techniques in algorithmic applications.

quantum algorithms & computation↗

DOE OSTI2024

Learning Conservation Laws in Unknown Quantum Dynamics

We present a learning algorithm for discovering conservation laws given as sums of geometrically local observables in quantum dynamics. This includes conserved quantities that arise from local and global symmetries in closed and open quantum many-body systems. The algorithm combines the classical shadow formalism for estimating expectation values of observable and data analysis techniques based on singular value decompositions and robust polynomial interpolation to discover all such conservation laws in unknown quantum dynamics with rigorous performance guarantees. Our method can be directly realized in quantum experiments, which we illustrate with numerical simulations, using closed and open quantum system dynamics in a ℤ 2 gauge theory and in many-body localized spin chains.

Machine learning↗

DOE OSTI2020

Medium amplitude parallel superposition (MAPS) rheology. Part 2: Experimental protocols and data analysis

An experimental protocol is developed to directly measure the new material functions revealed by medium amplitude parallel superposition (MAPS) rheology. This protocol measures the medium amplitude response of a material to a simple shear deformation composed of three sine waves at different frequencies, revealing a rich dataset consisting of up to 19 measurements of the third-order complex modulus at distinct three-frequency coordinates. We discuss how the choice of input frequencies influences the features of the MAPS domain studied by the experiment. A polynomial interpolation method for reducing the bias of measured values from spectral leakage and reducing variance due to noise is discussed, including a derivation of the optimal range of amplitudes for the input signal. This leads to the conclusion that conducting the experiment in a stress-controlled fashion possesses a distinct advantage to the strain-controlled mode. The experimental protocol is demonstrated through measurements of the MAPS response of a model complex fluid: a surfactant solution of wormlike micelles. The resulting dataset is indeed large and feature-rich, while still acquired in a time comparable to similar medium amplitude oscillatory shear (MAOS) experiments. We demonstrate that the data represent measurements of an intrinsic material function by studying its internal consistency, compatibility with low-frequency predictions for Coleman–Noll simple fluids, and agreement with data obtained via MAOS amplitude sweeps. Finally, the data are compared to predictions from the corotational Maxwell model to demonstrate the power of MAPS rheology in determining whether a constitutive model is consistent with a material’s time-dependent response.

Lennon, Kyle R. (ORCID:0000000212515461)↗

DOE OSTI2024

Explicit Form for the Most General Lorentz Transformation Revisited

Explicit formulae for the 4×4 Lorentz transformation matrices corresponding to a pure boost and a pure three-dimensional rotation are very well known. Significantly less well known is the explicit formula for a general Lorentz transformation with arbitrary non-zero boost and rotation parameters. We revisit this more general formula by presenting two different derivations. The first derivation (which is somewhat simpler than previous ones appearing in the literature) evaluates the exponential of a 4×4 real matrix A, where A is a product of the diagonal matrix diag(+1,−1,−1,−1) and an arbitrary 4×4 real antisymmetric matrix. The formula for expA depends only on the eigenvalues of A and makes use of the Lagrange interpolating polynomial. The second derivation exploits the observation that the spinor product η†σ¯μχ transforms as a Lorentz four-vector, where χ and η are two-component spinors. The advantage of the latter derivation is that the corresponding formula for a general Lorentz transformation Λ reduces to the computation of the trace of a product of 2×2 matrices. Both computations are shown to yield equivalent expressions for Λ.

Science & Technology - Other Topics↗

DOE OSTI2021

WRF-simulated low-level jets over Iowa: characterization and sensitivity studies

Abstract. Output from 6 months of high-resolution simulations with the Weather Research and Forecasting (WRF) model are analyzed to characterize local low-level jets (LLJs) over Iowa for winter and spring in the contemporary climate. Low-level jets affect rotor plane aerodynamic loading, turbine structural loading and turbine performance, and thus accurate characterization and identification are pertinent. Analyses using a detection algorithm wherein the wind speed above and below the jet maximum must be below 80 % of the jet wind speed within a vertical window of approximately 20–530 m a.g.l. (above ground level) indicate the presence of an LLJ in at least one of the 14 700 4 km×4 km grid cells over Iowa on 98 % of nights. Nocturnal LLJs are most frequently associated with stable stratification and low turbulent kinetic energy (TKE) and hence are more frequent during the winter months. The spatiotemporal mean LLJ maximum (jet core) wind speed is 9.55 m s−1, and the mean height is 182 m. Locations of high LLJ frequency and duration across the state are seasonally varying, with a mean duration of 3.5 h. The highest frequency occurs in the topographically complex northwest of the state in winter and in the flatter northeast of the state in spring. Sensitivity of LLJ characteristics to the (i) LLJ definition and (ii) vertical resolution at which the WRF output is sampled is examined. LLJ definitions commonly used in the literature are considered in the first sensitivity analysis. These sensitivity analyses indicate that LLJ characteristics are highly variable with definition. Use of different definitions identifies both different frequencies of LLJs and different LLJ events. Further, when the model output is down-sampled to lower vertical resolution, the mean jet core wind speed height decreases, but spatial distributions of regions of high frequency and duration are conserved. Implementation of a polynomial interpolation to extrapolate down-sampled output to full-resolution results in reduced sensitivity of LLJ characteristics to down-sampling.

17 WIND ENERGY↗

NASA NTRS1972

A geometrical interpretation of the 2n-th central difference

Many algorithms used for data smoothing, data classification and error detection require the calculation of the distance from a point to the polynomial interpolating its 2n neighbors (n on each side). This computation, if performed naively, would require the solution of a system of equations and could create numerical problems. This note shows that if the data is equally spaced, then this calculation can be performed using a simple recursion formula.

Tapia, R. A.↗

NASA NTRS1973

A new technique for calculating reentry base heating

The laminar base flow field of a two-dimensional reentry body has been studied by Telenin's method. The flow domain was divided into strips along the x-axis, and the flow variations were represented by Lagrange interpolation polynomials in the transformed vertical coordinate. The complete Navier-Stokes equations were used in the near wake region, and the boundary layer equations were applied elsewhere. The boundary conditions consisted of the flat plate thermal boundary layer in the forebody region and the near wake profile in the downstream region. The resulting two-point boundary value problem of 33 ordinary differential equations was then solved by the multiple shooting method. The detailed flow field and thermal environment in the base region are presented in the form of temperature contours, Mach number contours, velocity vectors, pressure distributions, and heat transfer coefficients on the base surface. The maximum heating rate was found on the centerline, and the two-dimensional stagnation point flow solution was adquate to estimate the maximum heating rate so long as the local Reynolds number could be obtained.

Meng, J. C. S.↗

NASA NTRS1975

Comparison of techniques for approximating ocean bottom topography in a wave-refraction computer model

A study of the effects of using different methods for approximating bottom topography in a wave-refraction computer model was conducted. Approximation techniques involving quadratic least squares, cubic least squares, and constrained bicubic polynomial interpolation were compared for computed wave patterns and parameters in the region of Saco Bay, Maine. Although substantial local differences can be attributed to use of the different approximation techniques, results indicated that overall computed wave patterns and parameter distributions were quite similar.

Poole, L. R.↗

NASA NTRS1977

Doubly-curved variable-thickness isoparametric heterogeneous finite element

This paper describes an element streamlined for the analysis of doubly-curved, variable-thickness structural components and illustrates its effective application to vibration and static problems. The element is isoparametric, doubly-curved, thin-shell and triangular with variable thickness and accounts for anisotropic, inhomogeneous elastic material behavior. The element has six nodes (three corner and three mid-side) with five degrees-of-freedom (DOF) per node - three translations and two rotations. Quadratic isoparametric interpolation polynomials are used to express the element geometry and displacement variables in terms of corresponding nodal variables.

Minich, M. D.↗

NASA NTRS1981

Mixed models and reduced/selective integration displacement models for nonlinear analysis of curved beams

Simple mixed models are developed for use in the geometrically nonlinear analysis of deep arches. A total Lagrangian description of the arch deformation is used, the analytical formulation being based on a form of the nonlinear deep arch theory with the effects of transverse shear deformation included. The fundamental unknowns comprise the six internal forces and generalized displacements of the arch, and the element characteristic arrays are obtained by using Hellinger-Reissner mixed variational principle. The polynomial interpolation functions employed in approximating the forces are one degree lower than those used in approximating the displacements, and the forces are discontinuous at the interelement boundaries. Attention is given to the equivalence between the mixed models developed herein and displacement models based on reduced integration of both the transverse shear and extensional energy terms. The advantages of mixed models over equivalent displacement models are summarized. Numerical results are presented to demonstrate the high accuracy and effectiveness of the mixed models developed and to permit a comparison of their performance with that of other mixed models reported in the literature.

Noor, A. K.↗

NASA NTRS1981

Atmospheric corrections to satellite radiometric data over rugged terrain

Radiometric measurements from satellites in the solar portion of the electromagnetic spectrum can be converted to measurements of surface exitance. Over rugged terrain, the satellite image must be precisely registered to a terrain data set. For small areas a first-order polynomial interpolation scheme is generally satisfactory for the geometric rectification. If there are saturated pixels, a nearest-neighbor procedure is used for the interpolated satellite radiance numbers; otherwise a cubic-convolution algorithm is used. Path radiance and path transmittance are calculated with a simple spectral model, which requires an estimate of the water vapor and aerosol content of the atmosphere.

Dozier, J.↗

NASA NTRS1982

Scaled Runge-Kutta algorithms for treating the problem of dense output

A set of scaled Runge-Kutta algorithms for the third- through fifth-orders are developed to determine the solution at any point within the integration step at a relatively small increase in computing time. Each scaled algorithm is designed to be used with an existing Runge-Kutta formula, using the derivative evaluations of the defining algorithm along with an additional derivative evaluation (or two). Third-order, scaled algorithms are embedded within the existing formulas at no additional derivative expense. Such algorithms can easily be adopted to generate interpolating polynomials (or dependent variable stops) efficiently.

Horn, M. K.↗

NASA NTRS1984

Slave finite elements: The temporal element approach to nonlinear analysis

A formulation method for finite elements in space and time incorporating nonlinear geometric and material behavior is presented. The method uses interpolation polynomials for approximating the behavior of various quantities over the element domain, and only explicit integration over space and time. While applications are general, the plate and shell elements that are currently being programmed are appropriate to model turbine blades, vanes, and combustor liners.

Gellin, S.↗