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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
NASA NTRS1981

A function space approach to smoothing with applications to model error estimation for flexible spacecraft control

A function space approach to smoothing is used to obtain a set of model error estimates inherent in a reduced-order model. By establishing knowledge of inevitable deficiencies in the truncated model, the error estimates provide a foundation for updating the model and thereby improving system performance. The function space smoothing solution leads to a specification of a method for computation of the model error estimates and development of model error analysis techniques for comparison between actual and estimated errors. The paper summarizes the model error estimation approach as well as an application arising in the area of modeling for spacecraft attitude control.

Rodriguez, G.↗
DOE OSTI2022

Analyzing rotational bands in odd-mass nuclei using effective field theory and Bayesian methods

We recently developed an Effective Field Theory (EFT) for rotational bands in odd-mass nuclei. Here we use EFT expressions to perform a Bayesian analysis of data on the rotational energy levels of 99 Tc, 155,157 Gd, 159 Dy, 167,169 Er, 167,169 Tm, 183 W, 235 U and 239 Pu. The error model in our Bayesian analysis includes both experimental and EFT truncation uncertainties. It also accounts for the fact that low-energy constants (LECs) at even and odd orders are expected to have different sizes. We use Markov Chain Monte Carlo (MCMC) sampling to explore the joint posterior of the EFT and error-model parameters and show both the LECs and the breakdown scale can be reliably determined. We extract the LECs up to fourth order in the EFT and find that, provided we correctly account for EFT truncation errors in our likelihood, results for lower-order LECs are stable as we go to higher orders. LEC results are also stable with respect to the addition of higher-energy data. We extract the expansion parameter for all the nuclei listed above and find a clear correlation between the extracted and the expected value of the inverse breakdown scale, W, based on the single-particle and vibrational energy scales. However, the W that actually determines the convergence of the EFT expansion is markedly smaller than would be naively expected based on those scales.

EFT↗
DOE OSTI2022

DFT-based QM/MM with Particle-Mesh Ewald for Direct, Long-Range Electrostatic Embedding

In this work, we present a DFT-based, QM/MM implementation with long-range electrostatic embedding achieved by direct real-space integration of the particle mesh Ewald (PME) computed electrostatic potential. The key transformation is the interpolation of the electrostatic potential from the PME grid to the DFT quadrature grid, from which integrals are easily evaluated utilizing standard DFT machinery. We provide benchmarks of the numerical accuracy with choice of grid size and real-space corrections, and demonstrate that good convergence is achieved while introducing nominal computational overhead. Furthermore, the approach requires only small modification to existing software packages, as is demonstrated with our implementation in the OpenMM and Psi 4 software. After presenting convergence benchmarks, we evaluate the importance of long-range electrostatic embedding in three solute/solvent systems modeled with QM/MM. Water and BMIM/BF 4 ionic liquid were considered as "simple" and "complex" solvents respectively, with water and p-phenylenediamine (PPD) solute molecules treated at QM level of theory. While electrostatic embedding with standard real-space truncation may introduce negligible error for simple systems such as water solute in water solvent, errors become more significant when QM/MM is applied to complex solvents such as ionic liquids. An extreme example is the electrostatic embedding energy for oxidized PPD in BMIM/BF 4 for which real-space truncation produces severe error even at 2-3 nm cutoff distances. This latter example illustrates that utilization of QM/MM to compute redox potentials within concentrated electrolytes/ionic media requires carefully chosen long-range electrostatic embedding algorithms, with our presented algorithm providing a general and robust approach.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1991

Fast likelihood classification

A multistage classification that reduces the processing time substantially is proposed. This classification algorithm consists of several stages, and in each stage likelihood values of classes are calculated and compared. If a class has a likelihood value less than a threshold, the class if truncated at that stage as an unlikely class, thus reducing the number of classes for which likelihood values are to be calculated at the next stage. Thus a host of classes can be truncated using a small portion of the total features at early stages, resulting in substantial reduction of computing time. Several truncation criteria are developed, and the relationship between thresholds and the error caused by the truncation is investigated. Experiments show that the proposed algorithm reduces the processing time by the factor of 3-7, depending on the number of classes and features, while maintaining essentially the same accuracies.

Lee, Chulhee↗
NASA NTRS1993

Feature extraction and classification algorithms for high dimensional data

Feature extraction and classification algorithms for high dimensional data are investigated. Developments with regard to sensors for Earth observation are moving in the direction of providing much higher dimensional multispectral imagery than is now possible. In analyzing such high dimensional data, processing time becomes an important factor. With large increases in dimensionality and the number of classes, processing time will increase significantly. To address this problem, a multistage classification scheme is proposed which reduces the processing time substantially by eliminating unlikely classes from further consideration at each stage. Several truncation criteria are developed and the relationship between thresholds and the error caused by the truncation is investigated. Next an approach to feature extraction for classification is proposed based directly on the decision boundaries. It is shown that all the features needed for classification can be extracted from decision boundaries. A characteristic of the proposed method arises by noting that only a portion of the decision boundary is effective in discriminating between classes, and the concept of the effective decision boundary is introduced. The proposed feature extraction algorithm has several desirable properties: it predicts the minimum number of features necessary to achieve the same classification accuracy as in the original space for a given pattern recognition problem; and it finds the necessary feature vectors. The proposed algorithm does not deteriorate under the circumstances of equal means or equal covariances as some previous algorithms do. In addition, the decision boundary feature extraction algorithm can be used both for parametric and non-parametric classifiers. Finally, some problems encountered in analyzing high dimensional data are studied and possible solutions are proposed. First, the increased importance of the second order statistics in analyzing high dimensional data is recognized. By investigating the characteristics of high dimensional data, the reason why the second order statistics must be taken into account in high dimensional data is suggested. Recognizing the importance of the second order statistics, there is a need to represent the second order statistics. A method to visualize statistics using a color code is proposed. By representing statistics using color coding, one can easily extract and compare the first and the second statistics.

Lee, Chulhee↗
DOE OSTI2021

Simulation of adiabatic quantum computing for molecular ground states

Quantum computation promises to provide substantial speedups in many practical applications with a particularly exciting one being the simulation of quantum many-body systems. Adiabatic state preparation (ASP) is one way that quantum computers could recreate and simulate the ground state of a physical system. In this paper, we explore a novel approach for classically simulating the time dynamics of ASP with high accuracy and with only modest computational resources via an adaptive sampling configuration interaction scheme for truncating the Hilbert space to only the most important determinants. We verify that this truncation introduces negligible error and use this new approach to simulate ASP for sets of small molecular systems and Hubbard models. Furthermore, we examine two approaches to speeding up ASP when performed on quantum hardware: (i) using the complete active space configuration interaction (CASCI) wave function instead of the Hartree–Fock initial state and (ii) a nonlinear interpolation between the initial and target Hamiltonians. We find that starting with a CASCI wave function with a limited active space yields substantial speedups for many of the systems examined, while nonlinear interpolation does not. In additional, we observe interesting trends in the minimum gap location (based on the initial state) as well as how state preparation time can depend on certain molecular properties, such as the number of valence electrons. Importantly, we find that the required state preparation times do not show an immediate exponential wall that would preclude an efficient run of ASP on actual hardware.

Kremenetski, Vladimir↗
NASA NTRS1976

Numerical computation of transient coaxial entry tube flows

A numerical program was developed to compute transient laminar flows in two dimensions including multicomponent mixing and chemical reaction. The program can compute both incompressible flows and compressible flows at all speeds, and it is applied to describe transient and steady state solutions for low subsonic, coaxial entry, tue flows. Single component, nonreacting flows comprise most of the solutions, but one steady state solution is presented for trace concentration constituents engaging in a second order reaction. Numerical stability was obtained by adding at each calculation point a correction for numerical diffusion errors caused by truncation of the Taylor series used to finite difference the conservation equations. Transient computations were made for fluids initially at rest, then subjected to step velocity inputs that were uniform across each region of the entry plane and were held constant throughout the computation period. For center tube to annulus velocity ratios of 0.5 and 2.0, the bulk fluid in the tube initially moved in plug flow, but strong radial flows developed near the injection plane which moved the fluid into the high shear region between the jets and away from the tube wall.

Wieber, P. R.↗
NASA NTRS1985

Application of adaptive control to space stations

The space station will be deployed and assembled in low earth orbit with multiple Shuttle trips. Several construction phases will be required involving both ground and in-orbit operations. In this paper, the construction process of a four-panel space station and its control problems are discussed. The applicability of a direct model reference adaptive control technique with plant augmentation is investigated. Control during several key assembly operation periods has been simulated. These include Shuttle docking with initial-phase station, habitat module mating, and Shuttle docking with operational station. High rate of convergence and robust performance have been observed for all the simulated cases even with 40 percent model parameter errors and model truncations and more than 100 percent instant mass property variations. Controller with severe gain saturations is also discussed and results show only slight performance deterioration.

Ih, C.-H. C.↗
NASA NTRS1985

Dynamic modeling and adaptive control for space stations

Of all large space structural systems, space stations present a unique challenge and requirement to advanced control technology. Their operations require control system stability over an extremely broad range of parameter changes and high level of disturbances. During shuttle docking the system mass may suddenly increase by more than 100% and during station assembly the mass may vary even more drastically. These coupled with the inherent dynamic model uncertainties associated with large space structural systems require highly sophisticated control systems that can grow as the stations evolve and cope with the uncertainties and time-varying elements to maintain the stability and pointing of the space stations. The aspects of space station operational properties are first examined, including configurations, dynamic models, shuttle docking contact dynamics, solar panel interaction, and load reduction to yield a set of system models and conditions. A model reference adaptive control algorithm along with the inner-loop plant augmentation design for controlling the space stations under severe operational conditions of shuttle docking, excessive model parameter errors, and model truncation are then investigated. The instability problem caused by the zero-frequency rigid body modes and a proposed solution using plant augmentation are addressed. Two sets of sufficient conditions which guarantee the globablly asymptotic stability for the space station systems are obtained.

Ih, C. H. C.↗
NASA NTRS1994

Coupled-Cluster Theory Employing Approximate Integrals: An Approach to Avoid the Input/Output and Storage Bottlenecks

By representing orbital products in an expansion basis, certain classes of two-electron integrals are approximated for use in CCSD(T) calculations (singles and doubles coupled-cluster plus a perturbational estimate of the effects of connected triple excitations). This leads to a very large reduction in disk storage and input/output requirements, with usually only a modest increase in computational effort. The new procedure will allow very large CCSD(T) calculations to be undertaken, limited only by available processor time. Using the molecular basis as the expansion basis, explicit numerical comparisons of equilibrium geometries, harmonic frequencies, and energy differences indicate that the error due to the use of approximate integrals is less than the error associated with truncation of the molecular basis set.

Rendell, Alistair P.↗
NASA NTRS2008

Towards Verification of Unstructured-Grid Solvers

New methodology for verification of computational methods using unstructured grids is presented. The discretization order properties are studied in computational windows, easily constructed within a collection of grids or a single grid. The windows can be adjusted to isolate the interior discretization, the boundary discretization, or singularities. A major component of the methodology is the downscaling test, introduced previously for studying the convergence rates of truncation and discretization errors of finite-volume discretization schemes on general unstructured grids. Demonstrations of the method are shown, including a comparative accuracy assessment of commonly-used schemes on general mixed grids and the identification of local accuracy deterioration at intersections of tangency and inflow/outflow boundaries. Recommendations for the use of the methodology in large-scale computational simulations are given.

Thomas, James L.↗
NASA NTRS2023

Uncertainty Analysis of Slug Calorimeters in the HyMETS Arc-Jet Facility

The objective of this work is to perform an uncertainty analysis of the deduced stagnation heat flux environment on a slug calorimeter for conditions that span the performance envelope of the Hypersonic Materials Environmental Test System arc-jet facility located at NASA Langley Research Center. Analytical solutions are developed for boundary-value problems on the slug element accounting for non-ideal effects, including spatial variation in the slug heat flux, multi-dimensional thermal conduction, and back-face losses, which departs from the state-of-the-art method derived from the American Society of Testing and Materials. Boundary-value problem definitions are informed by preliminary finite element thermal analysis of the slug calorimeter assembly (including both slug and housing) and just the slug element. The analytical solutions are presented in a general sense and in a truncated form from error analysis. Results are shown in optimizing and validating the analytical models against available slug back-face thermal data. The optimization results indicate that the appropriate epistemic uncertainty of the deduced stagnation heat flux on the slug calorimeter is at most±2.5% for both a high-and low-enthalpy test condition. In addition, a numerical approach is used to determine the aleatory (probabilistic) uncertainty component in the slug stagnation heat flux by applying a marching least-squares slope routine through the steady-state portion of the slug back-face thermal response. Results indicate a compromise between the number of samples and the filter frequency of slug back-face thermal data points when evaluating the standard deviation of the deduced stagnation heat flux statistics. When combining the mixed uncertainty, both aleatory and epistemic, the interval of uncertainty in the deduced stagnation heat flux is determined to be up to ±4%, which is at least a 60% reduction from the standard uncertainty used in the state-of-the-art method.

uncertainty↗
NASA NTRS1991

New plant and controller order reduction results with weighted balancing

A frequency-response error analysis for frequency-weighted internally balanced (FWIB) truncation is extended and an exact error bound for a case of order reduction by one state is presented. An approximate error bound for a general case of order reduction by more than one state, assuming that only small controllability-observability measures are truncated, is considered. FWIB residualization is presented, and it is shown that a frequency-response error analysis yields results similar to those found for FWIB truncation. It is concluded that FWIB truncation and residualization can be used in a coordinated manner consistent with classical truncation and residualization in order to obtain accuracy higher than that possible from either technique used alone.

Newman, Brett↗
NASA NTRS2003

A Wavelet based Suboptimal Kalman Filter for Assimilation of Stratospheric Chemical Tracer Observations

A suboptimal Kalman filter system which evolves error covariances in terms of a truncated set of wavelet coefficients has been developed for the assimilation of chemical tracer observations of CH4. This scheme projects the discretized covariance propagation equations and covariance matrix onto an orthogonal set of compactly supported wavelets. Wavelet representation is localized in both location and scale, which allows for efficient representation of the inherently anisotropic structure of the error covariances. The truncation is carried out in such a way that the resolution of the error covariance is reduced only in the zonal direction, where gradients are smaller. Assimilation experiments which last 24 days, and used different degrees of truncation were carried out. These reduced the covariance size by 90, 97 and 99 % and the computational cost of covariance propagation by 80, 93 and 96 % respectively. The difference in both error covariance and the tracer field between the truncated and full systems over this period were found to be not growing in the first case, and growing relatively slowly in the later two cases. The largest errors in the tracer fields were found to occur in regions of largest zonal gradients in the constituent field. This results indicate that propagation of error covariances for a global two-dimensional data assimilation system are currently feasible. Recommendations for further reduction in computational cost are made with the goal of extending this technique to three-dimensional global assimilation systems.

Tangborn, Andrew↗
NASA NTRS1976

Experiments with the fourth order GISS general circulation model

The new GISS GCM with 4th order conservative horizontal finite difference is briefly described. A simple forecast performed with real initial data indicates a significant increase in skill with respect to standard 2nd order GISS GCM. The improvement is limited by other sources of errors, especially poor initial data and vertical truncation. It is estimated that with a 4th order - 200 km grid model, errors introduced by horizontal truncation will be negligible for about a week for most synoptic scales (wavelengths larger than 1000 km).

Kalnay-Rivas, E.↗
NASA NTRS2002

A Wavelet Based Suboptimal Kalman Filter for Assimilation of Stratospheric Chemical Tracer Observations

A suboptimal Kalman filter system which evolves error covariances in terms of a truncated set of wavelet coefficients has been developed for the assimilation of chemical tracer observations of CH4. The truncation is carried out in such a way that the resolution of the error covariance, is reduced only in the zonal direction, where gradients are smaller. Assimilation experiments which last 24 days, and used different degrees of truncation were carried out. These reduced the covariance, by 90, 97 and 99 % and the computational cost of covariance propagation by 80, 93 and 96 % respectively. The difference in both error covariance and the tracer field between the truncated and full systems over this period were found to be not growing in the first case, and a growing relatively slowly in the later two cases. The largest errors in the tracer fields were found to occur in regions of largest zonal gradients in the tracer field.

Auger, Ludovic↗
NASA NTRS2023

Evaluation of Voronoi Meshes for Large Eddy Simulations of High Lift Aerodynamics

Numerical sensitivity to 3 different Voronoi seeding methods is investigated for Large Eddy Simulations (LES). A second order accurate, non-dissipative finite volume discretization is used to systematically investigate the effects of different polyhedral Voronoi mesh types using a sequence of three canonical problems with increasing complexity. First, inviscid isentropic vortex propagation is studied to demonstrate the substantial reduction of errors for rhombic dodecahedron and truncated octahedral cell types over Cartesian hexagonal cells of identical spacing. Furthermore, the reduction of errors induced at cell-size transitions (grid-coarsening interfaces) due to Lloyd smoothing iterations is quantified. It is shown that by utilizing an appropriate viscous flux discretization, a constant coefficient subgrid scale model is sufficient for non-linear stability at the 2:1 cell-size transitions on polyhedral grids, although some further error reduction does occur when smoothing is utilized. Next, forced homogeneous isotropic turbulence at an asymptotically large Reynolds number is studied to demonstrate the non-dissipative character of the inviscid flux discretization, and the non-linear robustness and accuracy offered by the viscous flux discretization using a subgrid scale model for all three Voronoi grid types. Finally,Wall-Modeled Large Eddy Simulations (WMLES) are performed to study the high-lift aerodynamics on the McDonnell Douglas 30P30N multi-element airfoil at two distinct grid levels and for two distinct Voronoi cell types. The formulation is shown to predict the aerodynamic loading with high accuracy at all angles of attack when sufficient resolution is reached, and the hexagonal prism grid topology, while computationally more expensive, has higher effective resolution compared to the Cartesian grid topology with the same spacing.

TTT↗
NASA NTRS2023

Evaluation of Voronoi Meshes for Large Eddy Simulations of High Lift Aerodynamics

Numerical sensitivity to 3 different Voronoi seeding methods is investigated for Large Eddy Simulations (LES). A second order accurate, non-dissipative finite volume discretization is used to systematically investigate the effects of different polyhedral Voronoi mesh types using a sequence of three canonical problems with increasing complexity. First, inviscid isentropic vortex propagation is studied to demonstrate the substantial reduction of errors for rhombic dodecahedron and truncated octahedral cell types over Cartesian hexagonal cells of identical spacing. Furthermore, the reduction of errors induced at cell-size transitions (grid-coarsening interfaces) due to Lloyd smoothing iterations is quantified. It is shown that by utilizing an appropriate viscous flux discretization, a constant coefficient subgrid scale model is sufficient for non-linear stability at the 2:1 cell-size transitions on polyhedral grids, although some further error reduction does occur when smoothing is utilized. Next, forced homogeneous isotropic turbulence at an asymptotically large Reynolds number is studied to demonstrate the non-dissipative character of the inviscid flux discretization, and the non-linear robustness and accuracy offered by the viscous flux discretization using a subgrid scale model for all three Voronoi grid types. Finally, Wall-Modeled Large Eddy Simulations (WMLES) are performed to study the high-lift aerodynamics on the McDonnell Douglas 30P30N multi-element airfoil at two distinct grid levels and for two distinct Voronoi cell types. The formulation is shown to predict the aerodynamic loading with high accuracy at all angles of attack when sufficient resolution is reached, and the hexagonal prism grid topology, while computationally more expensive, has higher effective resolution compared to the Cartesian grid topology with the same spacing.

TTT↗