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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
NASA NTRS2010

In Search of Grid Converged Solutions

Assessing solution error continues to be a formidable task when numerically solving practical flow problems. Currently, grid refinement is the primary method used for error assessment. The minimum grid spacing requirements to achieve design order accuracy for a structured-grid scheme are determined for several simple examples using truncation error evaluations on a sequence of meshes. For certain methods and classes of problems, obtaining design order may not be sufficient to guarantee low error. Furthermore, some schemes can require much finer meshes to obtain design order than would be needed to reduce the error to acceptable levels. Results are then presented from realistic problems that further demonstrate the challenges associated with using grid refinement studies to assess solution accuracy.

Lockard, David P.↗
NASA NTRS1981

Accuracy and convergence of a finite element algorithm for laminar boundary layer flow

The Galerkin-weighted residuals formulation is employed to derive an implicit finite element solution algorithm for a generally non-linear initial-boundary value problem. Solution accuracy and convergence with discretization refinement are quantized in several error norms, for the non-linear parabolic partial differential equation system governing laminar boundary layer flow, using linear, quadratic and cubic functions. Richardson extrapolation is used to isolate integration truncation error in all norms, and Newton iteration is employed for all equation solutions performed in double-precision. The mathematical theory supporting accuracy and convergence concepts for linear elliptic equations appears extensible to the non-linear equations characteristic of laminar boundary layer flow.

Soliman, M. O.↗
NASA NTRS1986

Optimal control of quaternion propagation errors in spacecraft navigation

Optimal control techniques are used to drive the numerical error (truncation, roundoff, commutation) in computing the quaternion vector to zero. The normalization of the quaternion is carried out by appropriate choice of a performance index, which can be optimized. The error equations are derived from Friedland's (1978) theoretical development, and a matrix Riccati equation results for the computation of the gain matrix. Simulation results show that a high precision of the order of 10 to the -12th can be obtained using this technique in meeting the q(T)q=1 constraint. The performance of the estimator in the presence of the feedback control that maintains the normalization, is studied.

Vathsal, S.↗
NASA NTRS1980

Comparison of undulation difference accuracies using gravity anomalies and gravity disturbances

Errors in the outer zone contribution to oceanic undulation differences computed from a finite set of potential coefficients based on satellite measurements of gravity anomalies and gravity disturbances are analyzed. Equations are derived for the truncation errors resulting from the lack of high-degree coefficients and the commission errors arising from errors in the available lower-degree coefficients, and it is assumed that the inner zone (spherical cap) is sufficiently covered by surface gravity measurements in conjunction with altimetry or by gravity anomaly data. Numerical computations of error for various observational conditions reveal undulation difference errors ranging from 13 to 15 cm and from 6 to 36 cm in the cases of gravity anomaly and gravity disturbance data, respectively for a cap radius of 10 deg and mean anomalies accurate to 10 mgal, with a reduction of errors in both cases to less than 10 cm as mean anomaly accuracy is increased to 1 mgal. In the absence of a spherical cap, both cases yield error estimates of 68 cm for an accuracy of 1 mgal and between 93 and 160 cm for the lesser accuracy, which can be reduced to about 110 cm by the introduction of a perfect 30-deg reference field.

Jekeli, C.↗
DOE OSTI2022

Ab initio nucleon-nucleus elastic scattering with chiral effective field theory uncertainties

Effective interactions for nucleon-nucleus elastic scattering from first principles require the use of the same nucleon-nucleon interaction in the structure and reaction calculations and a consistent treatment of the relevant operators at each order. Systematic investigations of the effect of truncation uncertainties of chiral nucleon-nucleon ( N N ) forces have been carried out for scattering observables in the two- and three-nucleons system as well as for bound-state properties of light nuclei. Here we extend this type of study to proton and neutron elastic scattering for 16 O and 12 C. Using the frameworks of the spectator expansion of multiple scattering theory as well as the no-core shell model, we employ one specific chiral interaction from the LENPIC collaboration and consistently calculate the leading-order effective nucleon-nucleus interaction up to the third chiral order, from which we extract elastic scattering observables. Then we apply pointwise as well as correlated uncertainty quantification for the estimation of the chiral truncation error. We calculate and analyze proton elastic scattering observables for 16 O and 12 C as well as neutron elastic scattering observables for 12 C between 65 and 185 MeV projectile kinetic energy. We find in all cases qualitatively similar results for the chiral truncation uncertainties as in few-body systems and assess them using similar diagnostic tools. The order-by-order convergence of the scattering observables for 16 O and 12 C is very reasonable around 100 MeV, while for higher energies the chiral expansion parameter becomes too large for convergence. Comparing proton and neutron differential cross sections reveals that their description is comparable up to around 100 MeV. Here, we also find a nearly perfect correlation between the differential cross section for neutron scattering and the N N Wolfenstein amplitudes for small momentum transfers. The diagnostic tools for studying order-by-order convergence in observables in few-body systems can be employed for observables in nucleon-nucleus scattering with only minor modifications provided the momentum scale in the problems is not too large. We also find that the chiral N N interaction on which our study is based gives a very good description of differential cross sections for 16 O and 12 C as low as 65-MeV projectile energy, particularly in the forward direction. In addition, the very forward direction of the neutron differential cross section mirrors the behavior of the N N interaction amazingly well.

6 ≤ A ≤ 19↗
NASA NTRS1991

An iterative implicit diagonally-dominant factorization algorithm for solving the Navier-Stokes equations

Presented here is an algorithm for solving the multidimensional unsteady Navier-Stokes equations for compressible flows. It is based on a diagonally-dominant approximate factorization procedure. The factorization error and the timewise linearization error associated with this procedure are reduced by performing Newton-type inner iterations at each time step. The inviscid fluxes are evaluated by the fourth-order central differencing scheme amended with a numerical dissipation directly proportional to the entire dissipative part of the truncation error intrinsic to the third order biased upwind scheme. The important features of the proposed solution are elucidated by the numerical results of the convection of a vortex and the backward-facing step flows.

Chen, Shu-Cheng↗
NASA NTRS1981

Modifying Stokes' function to reduce the error of geoid undulation computations

Errors in computations of the geoid undulation, which determines the position of the geoid with respect to a reference ellipsoid, introduced by various modifications of the Stokes' function in the Stokes integral formula for the undulation are examined in light of currently available harmonic coefficients. The variants considered include the conventional Molodenskii truncation theory, in which integration is limited to a spherical cap, and the variations suggested by Molodenskii (1958) and Meissl (1971). In computations of the undulation from gravity anomalies in a spherical cap and terrestrial and satellite harmonic potential coefficients (GEM 9 and GEM 10B), it is shown that either of the modifications to the conventional Molodenskii theory results in substantial reductions in truncation errors, with the simpler modification of Meissl even providing superior results in certain circumstances.

Jekeli, C.↗
NASA NTRS1978

A high order accurate finite element algorithm for high Reynolds number flow prediction

A Galerkin-weighted residuals formulation is employed to establish an implicit finite element solution algorithm for generally nonlinear initial-boundary value problems. Solution accuracy, and convergence rate with discretization refinement, are quantized in several error norms, by a systematic study of numerical solutions to several nonlinear parabolic and a hyperbolic partial differential equation characteristic of the equations governing fluid flows. Solutions are generated using selective linear, quadratic and cubic basis functions. Richardson extrapolation is employed to generate a higher-order accurate solution to facilitate isolation of truncation error in all norms. Extension of the mathematical theory underlying accuracy and convergence concepts for linear elliptic equations is predicted for equations characteristic of laminar and turbulent fluid flows at nonmodest Reynolds number. The nondiagonal initial-value matrix structure introduced by the finite element theory is determined intrinsic to improved solution accuracy and convergence. A factored Jacobian iteration algorithm is derived and evaluated to yield a consequential reduction in both computer storage and execution CPU requirements while retaining solution accuracy.

Baker, A. J.↗
NASA NTRS1986

Using Hough harmonics to validate and assess nonlinear shallow-water models

The implementation of a technique for locating programming errors in shallow-water codes, establishing the correctness of the code, and assessing the performance of the numerical model under various flow conditions is described. The right-hand side of the differential equations is modified in such a way that the exact solution of the nonlinear initial-value problem is known, so that the truncation errors of the numerical scheme can be studied in detail. The exact solution is prescribed to be any linear combination of Hough harmonics which propagate in time according to their natural frequencies.

Dee, Dick P.↗
DOE OSTI2024

Numerical coupling of aerosol emissions, dry removal, and turbulent mixing in the E3SM Atmosphere Model version 1 (EAMv1) – Part 2: A semi-discrete error analysis framework for assessing coupling schemes

Abstract. Part 1 (Wan et al., 2024) of this study discusses the motivation and empirical evaluation of a revision to the aerosol-related numerical process coupling in the atmosphere component of the Energy Exascale Earth System Model version 1 (EAMv1) to address the previously reported issue of strong sensitivity of the simulated dust aerosol lifetime and dry removal rate to the model's vertical resolution. This paper complements that empirical justification of the revised scheme with a mathematical justification leveraging a semi-discrete analysis framework for assessing the splitting error of process coupling methods. The framework distinguishes the error due to numerical splitting from the error due to the time integration method(s) used for each individual process. Such a distinction results in a framework that provides an intuitive understanding of the causes of the splitting error. The application of this framework to the dust life cycle in EAMv1 confirms (i) that the original EAMv1 scheme artificially strengthens the effect of dry removal processes and (ii) that the revised splitting reduces that artificial strengthening. While the error analysis framework is presented in the context of the dust life cycle in EAMv1, the framework can be broadly leveraged to evaluate process coupling schemes, both in other physical problems and for any number of processes. This framework will be particularly powerful when the various process implementations support a variety of time integration approaches. Whereas traditional local truncation error approaches require separate consideration of each combination of time integration methods, this framework enables evaluation of coupling schemes independent of particular time integration approaches for each process while still allowing for the incorporation of these specific time integration errors if so desired. The framework also explains how the splitting error terms result from (i) the integration of individual processes in isolation from other processes and (ii) the choices of input state and time step size for the isolated integration of processes. Such a perspective has the potential for the rapid development of alternative coupling approaches that utilize knowledge both about the desired accuracy and about the computational costs of individual processes.

58 GEOSCIENCES↗
NASA NTRS1988

A multivariate variational objective analysis-assimilation method. Part 1: Development of the basic model

The variational method of undetermined multipliers is used to derive a multivariate model for objective analysis. The model is intended for the assimilation of 3-D fields of rawinsonde height, temperature and wind, and mean level temperature observed by satellite into a dynamically consistent data set. Relative measurement errors are taken into account. The dynamic equations are the two nonlinear horizontal momentum equations, the hydrostatic equation, and an integrated continuity equation. The model Euler-Lagrange equations are eleven linear and/or nonlinear partial differential and/or algebraic equations. A cyclical solution sequence is described. Other model features include a nonlinear terrain-following vertical coordinate that eliminates truncation error in the pressure gradient terms of the horizontal momentum equations and easily accommodates satellite observed mean layer temperatures in the middle and upper troposphere. A projection of the pressure gradient onto equivalent pressure surfaces removes most of the adverse impacts of the lower coordinate surface on the variational adjustment.

Achtemeier, Gary L.↗
NASA NTRS1991

An improved error analysis of finite element solutions for postbuckled plates

The accurate calculation of stresses at boundaries and interfaces where FEM analysis may be unreliable is presently undertaken by an error analysis that derives a continuous approximation to discrete finite-element data, which can be differentiated to compute continuous stresses for component-failure predictions. An evaluation is conducted of this approximation in the context of the nonlinear PDEs. A novel interpolation formula which is a simple modification of the double Fourier sine series is used to reduce truncation errors near the rectangular plate boundary by means of an 'extended grid'. Results are presented from a FEM solution, a conventional double-Fourier series' continuous approximation, and a solution applying interpolation on the extended grid, which yields superior convergence properties near the plate boundaries.

Sistla, Rajaram↗
DOE OSTI2021

Designing optimal experiments: an application to proton Compton scattering

Interpreting measurements requires a physical theory, but the theory’s accuracy may vary across the experimental domain. To optimize experimental design, and so to ensure that the substantial resources necessary for modern experiments are focused on acquiring the most valuable data, both the theory uncertainty and the expected pattern of experimental errors must be considered. We develop a Bayesian approach to this problem, and apply it to the example of proton Compton scattering. Chiral Effective Field Theory (χEFT) predicts the functional form of the scattering amplitude for this reaction, so that the electromagnetic polarizabilities of the nucleon can be inferred from data. With increasing photon energy, both experimental rates and sensitivities to polarizabilities increase, but the accuracy of χEFT decreases. Our physics-based model of χEFT truncation errors is combined with present knowledge of the polarizabilities and reasonable assumptions about experimental capabilities at HI γ S and MAMI to assess the information gain from measuring specific observables at specific kinematics, i.e. to determine the relative amount by which new data are apt to shrink uncertainties. The strongest gains would likely come from new data on the spin observables Σ 2x and Σ 2x' at ω≃140 to 200 MeV and 40° to 120°. These would tightly constrain γ E1E1 –γ E1M2 . New data on the differential cross section between 100 and 200 MeV and over a wide angle range will substantially improve constraints on α E1 –β M1 , γ π and γ M1M1 –γ M1E2 . Good signals also exist around 160 MeV for Σ 3 and Σ 2z' . As a result, such data will be pivotal in the continuing quest to pin down the scalar polarizabilities and refine understanding of the spin polarizabilities.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1993

Comparison between the land surface response of the ECMWF model and the FIFE-1987 data

An averaged time series for the surface data for the 15 x 15 km FIFE site was prepared for the summer of 1987. Comparisons with 48-hr forecasts from the ECMWF model for extended periods in July, August, and October 1987 identified model errors in the incoming SW radiation in clear skies, the ground heat flux, the formulation of surface evaporation, the soil-moisture model, and the entrainment at boundary-layer top. The model clear-sky SW flux is too high at the surface by 5-10 percent. The ground heat flux is too large by a factor of 2 to 3 because of the large thermal capacity of the first soil layer (which is 7 cm thick), and a time truncation error. The surface evaporation was near zero in October 1987, rather than of order 70 W/sq m at noon. The surface evaporation falls too rapidly after rainfall, with a time-scale of a few days rather than the 7-10 d (or more) of the observations. On time-scales of more than a few days the specified 'climate layer' soil moisture, rather than the storage of precipitation, has a large control on the evapotranspiration. The boundary-layer-top entrainment is too low. This results in a moist bias in the boundary-layer mixing ratio of order 2 g/Kg in forecasts from an experimental analysis with nearly realistic surface fluxes; this because there is insufficient downward mixing of dry air.

Betts, Alan K.↗
DOE OSTI2022

Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations

The high computational scaling with the basis set size and the number of correlated electrons is a bottleneck limiting applications of coupled cluster algorithms, in particular for calculations based on two- or four-component relativistic Hamiltonians, which often employ uncontracted basis sets. This problem may be alleviated by replacing canonical Hartree–Fock virtual orbitals by natural orbitals (NOs). Here, in this paper, we describe the implementation of a module for generating NOs for correlated wavefunctions and, in particular, second order Møller–Plesset perturbation frozen natural orbitals (MP2FNOs) as a component of our novel implementation of relativistic coupled cluster theory for massively parallel architectures [Pototschnig et al. J. Chem. Theory Comput. 17, 5509, (2021)]. Our implementation can manipulate complex or quaternion density matrices, thus allowing for the generation of both Kramers-restricted and Kramers-unrestricted MP2FNOs. Furthermore, NOs are re-expressed in the parent atomic orbital (AO) basis, allowing for generating coupled cluster singles and doubles NOs in the AO basis for further analysis. By investigating the truncation errors of MP2FNOs for both the correlation energy and molecular properties—electric field gradients at the nuclei, electric dipole and quadrupole moments for hydrogen halides HX (X = F–Ts), and parity-violating energy differences for H 2 Z 2 (Z = O–Se)—we find MP2FNOs accelerate the convergence of the correlation energy in a roughly uniform manner across the Periodic Table. It is possible to obtain reliable estimates for both energies and the molecular properties considered with virtual molecular orbital spaces truncated to about half the size of the full spaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Code verification for practically singular equations

We report the method-of-moments implementation of the electric-field integral equation (EFIE) yields many code-verification challenges due to the various sources of numerical error and their possible interactions. Matters are further complicated by singular integrals, which arise from the presence of a Green's function. To address these singular integrals, an approach is presented in wherein both the solution and Green's function are manufactured. Because the arising equations are poorly conditioned, they are reformulated as a set of constraints for an optimization problem that selects the solution closest to the manufactured solution. In this paper, we demonstrate how, for such practically singular systems of equations, computing the truncation error by inserting the exact solution into the discretized equations cannot detect certain orders of coding errors. On the other hand, the discretization error from the optimal solution is a more sensitive metric that can detect orders less than those of the expected convergence rate.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Chiral uncertainties in ab initio elastic nucleon-nucleus scattering

The effective interaction between a nucleon and a nucleus is one of the most important ingredients for reaction theories. Theoretical formulations were introduced early by Feshbach and Watson, and efforts of deriving and computing those ‘optical potentials’ in a microscopic fashion have a long tradition. However, only recently the leading order term in the Watson multiple scattering approach could be calculated fully ab initio, meaning that the same nucleon-nucleon (NN) interaction enters both the structure as well as the reaction pieces on equal footing. This allows the uncertainties from the underlying chiral effective NN interaction to be systematically explored in nucleon-nucleus elastic scattering observables. In this contribution the main ingredients for arriving at the ab initio leading order of the effective nucleon-nucleus interaction in the Watson approach will be reviewed. Concentrating on one specific chiral NN interaction from the LENPIC collaboration and light nuclei with a 0 + ground state, the leading order nucleon-nucleus interaction is calculated using up to the third chiral order (N2LO) in the nucleon-nucleon potential, and elastic scattering observables are extracted. Then pointwise as well as correlated uncertainty quantification is used for the estimation of the chiral truncation error. Elastic scattering observables for 4 He, 12 C, and 16 O for between 65 and 200 MeV projectile energy will be analyzed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Spectral deferred correction methods for high-order accuracy in poroelastic problems

In this work, we investigate high-order accuracy in time integration by examining two operator splitting methods for poroelastic problems: the two-pass and the spectral deferred correction (SDC) methods. To enhance the order of accuracy, the two-pass method partitions a coupled operator symmetrically, whereas the SDC method corrects truncation errors by establishing an error equation. These high-order methods are applied to underlying solution strategies, i.e., monolithic, fixed-stress sequential, and undrained sequential methods. We observe that semi-discretized systems from spatial discretization have forms similar to those of index-1 differential algebraic equations (DAEs), causing order reduction against the two-pass method when it is used in conjunction with either the monolithic or sequential method. On the other hand, the SDC in conjunction with the monolithic method exhibits the desired second-order accuracy in poroelastic problems while increasing the order of accuracy for index-1 DAEs. However, the SDC in conjunction with either of the two sequential methods does not achieve the desired order of accuracy, and maintains first order because the flow equation for poroelasticity has an additional approximation associated with the volumetric strain rate term, which does not yield exactly the same forms as those of conventional DAEs. Thus, the monolithic SDC method can achieve higher-order accuracy, but may require higher computational costs because it involves solving matrix systems larger than those for the sequential methods.

02 PETROLEUM↗