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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

ab initio Sub-Mechanism Development for Cyclopentene Oxidation

To accurately predict low-temperature oxidation behavior, chemical kinetics mechanisms must contain complete reaction networks that include detailed consumption reactions of intermediates produced directly from hydroperoxyalkyl radicals, Q̇OOH, which undergo competing unimolecular reactions and bimolecular reactions with O2. Rates of chain-branching are governed by the flux between the two competing pathways, and inherently depend on temperature, pressure, and oxygen concentration. Neglect of consumption pathways for major oxidation intermediates leads to mechanism truncation error that is ameliorated by expanding the level of detail included in sub-mechanisms and employing ab initio methods for computing rates of elementary reactions and thermochemical properties of species involved. In the present work, an ab initio-derived sub-mechanism is developed using AutoMech to model the chemical kinetics of cyclopentene, a major product of cyclopentane oxidation. The ab initio sub-mechanism builds on a detailed mechanism developed using Reaction Mechanism Generator (RMG) for the specific purpose of determining the extent to which replacing cyclopentene-specific reactions and species with quantum chemical computations reduces model inaccuracies resulting from mechanism truncation error. In an effort to minimize interference from other reactions present during the formation of cyclopentene from cyclopentyl + O2, providing a narrower experimental scope, the model is compared against speciation measurements from jet-stirred reactor (JSR) experiments on cyclopentene oxidation. The experiments utilize vacuum ultraviolet-absorption spectroscopy and mass spectrometry for isomer-resolved speciation of intermediates at 835 Torr from 700 – 950 K. [O2]-dependent experiments were also conducted from 0.057 – 2.01 · 1018 molecules cm–3 at 825 K to examine the influence of oxygen on species profiles. Model predictions using the ab initio-revised mechanism yielded significant improvements in species profiles for both the temperature- and [O2]-dependent measurements, owing in part to increased rates of HOȮ and H2O2 production, which underscores the influence of theoretical calculations of reaction rates involving species produced from Ṙ + O2 such as cyclopentene.

AutoMech↗
NASA NTRS1978

A study of forecast growth with a barotropic model of the atmosphere

A barotropic model of the atmosphere was used to test various sources of forecast error. These errors are classified as truncation error, physical error, or initial error. It was shown that growth patterns due to each category differ significantly. Initial errors were shown not to grow in a barotropic model contrary to reports of other studies which indicate that they basically do grow. Also, random initial errors were shown to decrease due to the filtering effect of the model itself. Results seem to indicate that instabilities are required for error growth, be they barotropic or baroclinic, and that random errors are not representative of true initial conditions.

Halberstam, I. M.↗
DOE OSTI2024

Probing O 2 -dependence of cyclopentyl reactions via isomer-resolved speciation

Modeling chemical kinetics relevant to low-temperature combustion requires complete description of reactions involving critical species such as hydroperoxyalkyl radicals, Q̇OOH, which undergo competing unimolecular reactions and bimolecular reactions with O 2 . The balance of flux across the two pathways affects rates of chain-branching and depends on temperature, pressure, and oxygen concentration. Accordingly, the influence of [O 2 ] on product formation from alkyl + O 2 reactions and the subsequent fate of Q̇OOH and related products is central to the development of an accurate chemical kinetics mechanism. Furthermore, chemical reactions consuming Q̇OOH-mediated species are often simplified to such a degree that mechanism truncation error (uncertainty derived from incomplete reaction networks) becomes significant.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

High order interpolation of magnetic fields with vector potential reconstruction for particle simulations

We propose a method for interpolating divergence-free continuous magnetic fields via vector potential reconstruction using Hermite interpolation, which ensures high-order continuity for applications requiring adaptive, high-order ordinary differential equation (ODE) integrators, such as the Dormand-Prince method. The method provides C(m) continuity and achieves high-order accuracy, making it particularly suited for particle trajectory integration and Poincaré section analysis under optimal integration order and timestep adjustments. Through numerical experiments, we demonstrate that the Hermite interpolation method preserves volume and continuity, which are critical for conserving toroidal canonical momentum and magnetic moment in guiding center simulations, especially over long-term trajectory integration. Furthermore, we analyze the impact of insufficient derivative continuity on Runge-Kutta schemes and show how it degrades accuracy at low error tolerances, introducing discontinuity-induced truncation errors. Lastly, we demonstrate performant Poincaré section analysis in two relevant settings of field data collocated from finite element meshes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1988

Reducing Drift In Computation Of Spacecraft Attitude

Error in approximation less than computer truncation error. Report discusses scheme for reduction of computational drift in estimation of attitude of spacecraft from strapdown-gyroscope measurements.

Huang, Whittak H.↗
DOE OSTI2024

Verification of EvaluateFLux Utility Program

The EvaluateFlux program is a post-processing utility program for DIF3D, specifically DIF3D-VARIANT which handles Cartesian and hexagonal geometries. The EvaluateFlux program was developed to allow users to obtain flux and power traverses through the geometry domain, and its initial purpose was to facilitate foil analysis by evaluating the flux solution from DIF3D-VARIANT and combining it with foil cross section data. The EvaluateFlux program can calculate the neutron flux, as well as the reaction rates, at any user provided evaluation point. It does this by identifying the spatial mesh associated with the evaluation point and then evaluates the polynomial based neutron flux moments stored in the NHFLUX file at that point. The output of EvaluateFlux varies depending on the input setup. The maximum output includes the neutron flux and microscopic and macroscopic reaction rates at each evaluation point. The purpose of this work is to verify the outputs of EvaluateFlux. Simple models that have hand calculatable results are first defined and used to verify the EvaluateFlux outputs. More complex cases are then added where a duplicate program of EvaluateFlux that uses PrintTables outputs of the binary files is used to verify the EvaluateFlux outputs. In those complex cases, hand calculations of selected evaluation points were also displayed to confirm the software verification. For all the tests done, the hand calculations agreed well with those calculated by EvaluateFlux. For the larger complex problems, the duplicate program that can process hundreds of evaluation points was able to identify that zero points within some meshes have large errors. This aspect was attributed to the truncation error on the input provided to the duplicate program and is not a concern for the accuracy of the EvaluateFlux software.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Verification of the EvaluateFlux Utility Program

The EvaluateFlux program is a post-processing utility program for DIF3D, specifically DIF3D-VARIANT which handles Cartesian and hexagonal geometries. The EvaluateFlux program was developed to allow users to obtain flux and power traverses through the geometry domain, and its initial purpose was to facilitate foil analysis by evaluating the flux solution from DIF3D-VARIANT and combining it with foil cross section data. The EvaluateFlux program can calculate the neutron flux, as well as the reaction rates, at any user provided evaluation point. It does this by identifying the spatial mesh associated with the evaluation point and then evaluates the polynomial based neutron flux moments stored in the NHFLUX file at that point. The output of EvaluateFlux varies depending on the input setup. The maximum output includes the neutron flux and microscopic and macroscopic reaction rates at each evaluation point. The purpose of this work is to verify the outputs of EvaluateFlux. Simple models that have hand calculatable results are first defined and used to verify the EvaluateFlux outputs. More complex cases are then added where a duplicate program of EvaluateFlux that uses PrintTables outputs of the binary files is used to verify the EvaluateFlux outputs. In those complex cases, hand calculations of selected evaluation points were also displayed to confirm the software verification. For all the tests done, the hand calculations agreed well with those calculated by EvaluateFlux. For the larger complex problems, the duplicate program that can process hundreds of evaluation points was able to identify that zero points within some meshes have large errors. This aspect was attributed to the truncation error on the input provided to the duplicate program and is not a concern for the accuracy of the EvaluateFlux software.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS2017

Application of Exactly Linearized Error Transport Equations to AIAA CFD Prediction Workshops

The computational fluid dynamics (CFD) prediction workshops sponsored by the AIAA have created invaluable opportunities in which to discuss the predictive capabilities of CFD in areas in which it has struggled, e.g., cruise drag, high-lift, and sonic boom pre diction. While there are many factors that contribute to disagreement between simulated and experimental results, such as modeling or discretization error, quantifying the errors contained in a simulation is important for those who make decisions based on the computational results. The linearized error transport equations (ETE) combined with a truncation error estimate is a method to quantify one source of errors. The ETE are implemented with a complex-step method to provide an exact linearization with minimal source code modifications to CFD and multidisciplinary analysis methods. The equivalency of adjoint and linearized ETE functional error correction is demonstrated. Uniformly refined grids from a series of AIAA prediction workshops demonstrate the utility of ETE for multidisciplinary analysis with a connection between estimated discretization error and (resolved or under-resolved) flow features.

Derlaga, Joseph M.↗
NASA NTRS1976

Turbulence excited frequency domain damping measurement and truncation effects

Existing frequency domain modal frequency and damping analysis methods are discussed. The effects of truncation in the Laplace and Fourier transform data analysis methods are described. Methods for eliminating truncation errors from measured damping are presented. Implications of truncation effects in fast Fourier transform analysis are discussed. Limited comparison with test data is presented.

Soovere, J.↗
NASA NTRS1980

Accuracy of the determination of mean anomalies and mean geoid undulations from a satellite gravity field mapping mission

Improved knowledge of the Earth's gravity field was obtained from new and improved satellite measurements such as satellite to satellite tracking and gradiometry. This improvement was examined by estimating the accuracy of the determination of mean anomalies and mean undulations in various size blocks based on an assumed mission. In this report the accuracy is considered through a commission error due to measurement noise propagation and a truncation error due to unobservable higher degree terms in the geopotential. To do this the spectrum of the measurement was related to the spectrum of the disturbing potential of the Earth's gravity field. Equations were derived for a low-low (radial or horizontal separation) mission and a gradiometer mission. For a low-low mission of six month's duration, at an altitude of 160 km, with a data noise of plus or minus 1 micrometers sec for a four second integration time, we would expect to determine 1 deg x 1 deg mean anomalies to an accuracy of plus or minus 2.3 mgals and 1 deg x 1 deg mean geoid undulations to plus or minus 4.3 cm. A very fast Fortran program is available to study various mission configurations and block sizes.

Jekeli, C.↗
NASA NTRS1991

Study of geopotential error models used in orbit determination error analysis

The uncertainty in the geopotential model is currently one of the major error sources in the orbit determination of low-altitude Earth-orbiting spacecraft. The results of an investigation of different geopotential error models and modeling approaches currently used for operational orbit error analysis support at the Goddard Space Flight Center (GSFC) are presented, with emphasis placed on sequential orbit error analysis using a Kalman filtering algorithm. Several geopotential models, known as the Goddard Earth Models (GEMs), were developed and used at GSFC for orbit determination. The errors in the geopotential models arise from the truncation errors that result from the omission of higher order terms (omission errors) and the errors in the spherical harmonic coefficients themselves (commission errors). At GSFC, two error modeling approaches were operationally used to analyze the effects of geopotential uncertainties on the accuracy of spacecraft orbit determination - the lumped error modeling and uncorrelated error modeling. The lumped error modeling approach computes the orbit determination errors on the basis of either the calibrated standard deviations of a geopotential model's coefficients or the weighted difference between two independently derived geopotential models. The uncorrelated error modeling approach treats the errors in the individual spherical harmonic components as uncorrelated error sources and computes the aggregate effect using a combination of individual coefficient effects. This study assesses the reasonableness of the two error modeling approaches in terms of global error distribution characteristics and orbit error analysis results. Specifically, this study presents the global distribution of geopotential acceleration errors for several gravity error models and assesses the orbit determination errors resulting from these error models for three types of spacecraft - the Gamma Ray Observatory, the Ocean Topography Experiment, and the Cosmic Background Explorer.

Yee, C.↗
NASA NTRS1976

Measurement accuracy of flow velocity via a digital-frequency-counter laser velocimeter processor

The laser velocimeter (LV) technique has so far been successfully applied to many flow situations to obtain mean velocity and turbulence level measurements. The paper deals with a unique LV system employing a digital frequency counter for measurements of turbulence spectra within the objectives of achieving higher accuracies and a wider range of velocities than were possible by previous analog systems. Systematic analysis of the effects of LV system errors in the accuracy of the turbulence power spectral measurements is performed and shown to agree reasonably with the experimental LV spectra results. Sufficient understanding of the accuracy and limitations of the digital frequency counter LV spectral measurement system is obtained. Among the major system errors encountered in a typical digital frequency counter LV processor, the truncation error is regarded as the most serious source of error. The quantizing step size defined as the ratio of Doppler frequency to processor clock frequency is an important parameter in determining the dynamic range of a turbulence power spectrum.

Wang, J. C. F.↗
NASA NTRS1981

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

The Galerkin-Weighted Residuals formulation is employed to derive an implicit finite element solution algorithm for the nonlinear parabolic partial differential equation system governing turbulent boundary layer flow. Solution accuracy and convergence with discretization refinement are quantized in several error norms using linear and quadratic basis 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 nonlinear equations characteristic of turbulent boundary layer flow.

Soliman, M. O.↗
NASA NTRS1982

Error norms for the adaptive solution of the Navier-Stokes equations

The adaptive solution of the Navier-Stokes equations depends upon the successful interaction of three key elements: (1) the ability to flexibly select grid length scales in composite grids, (2) the ability to efficiently control residual error in composite grids, and (3) the ability to define reliable, convenient error norms to guide the grid adjustment and optimize the residual levels relative to the local truncation errors. An initial investigation was conducted to explore how to approach developing these key elements. Conventional error assessment methods were defined and defect and deferred correction methods were surveyed. The one dimensional potential equation was used as a multigrid test bed to investigate how to achieve successful interaction of these three key elements.

Forester, C. K.↗
NASA NTRS1980

Errors in finite-difference computations on curvilinear coordinate systems

Curvilinear coordinate systems were used extensively to solve partial differential equations on arbitrary regions. An analysis of truncation error in the computation of derivatives revealed why numerical results may be erroneous. A more accurate method of computing derivatives is presented.

Mastin, C. W.↗
DOE OSTI2024

On The Jacobian of the ECEF J2 Gravitation Model

An Earth-centered, Earth-fixed (ECEF) inertial navigation system must compute the Jacobian of its employed gravitation model with respect to position while time-propagating the error covariance of the system. One commonly used gravitation model is the ‘J2 model’ which is a second-order truncation of the Earth’s spherical harmonic gravitation model. The J2 model is popular because it can quickly and efficiently be evaluated, and the truncation error is small: The ‘J3 term’ --- the third term in the spherical harmonic expansion --- is approximately 1000 times smaller than the J2 term.

42 ENGINEERING↗