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Results for “theoretical and computational techniques”

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 NTRS1987

Tidal estimation in the Atlantic and Indian Oceans, 3 deg x 3 deg solution

An estimation technique was developed to extrapolate tidal amplitudes and phases over entire ocean basins using existing gauge data and the altimetric measurements provided by satellite oceanography. The technique was previously tested. Some results obtained by using a 3 deg by 3 deg grid are presented. The functions used in the interpolation are the eigenfunctions of the velocity (Proudman functions) which are computed numerically from a knowledge of the basin's bottom topography, the horizontal plan form and the necessary boundary conditions. These functions are characteristic of the particular basin. The gravitational normal modes of the basin are computed as part of the investigation; they are used to obtain the theoretical forced solutions for the tidal constituents. The latter can provide the simulated data for the testing of the method and serve as a guide in choosing the most energetic functions for the interpolation.

Sanchez, Braulio V.↗

NASA NTRS1987

Theoretical determination of the radiative lifetime of the A 2Sigma(+) state of OH

The present theoretical potentials and transition moment-based computation of the radiative lifetime of the A 2Sigma(+)(v-prime = 0, N-prime = 1) state of OH yields a value of 673 ns, in excellent agreement with two of the experimental values obtained through laser excitation fluorescence. The theoretical radiative lifetimes, which are expected to be lower bounds and accurate to 2 percent, are accurate enough to preclude both the slightly lower value determined by Hanle effect studies and the higher values obtained by the high frequency deflection technique.

Bauschlicher, Charles W., Jr.↗

NASA NTRS1984

Development of flight testing techniques

A list of students involved in research on flight analysis and development is given along with abstracts of their work. The following is a listing of the titles of each work: Longitudinal stability and control derivatives obtained from flight data of a PA-30 aircraft; Aerodynamic drag reduction tests on a box shaped vehicle; A microprocessor based anti-aliasing filter for a PCM system; Flutter prediction of a wing with active aileron control; Comparison of theoretical and flight measured local flow aerodynamics for a low aspect ratio fin; In flight thrust determination on a real time basis; A comparison of computer generated lift and drag polars for a Wortmann airfoil to flight and wind tunnel results; and Deep stall flight testing of the NASA SGS 1-36.

Sandlin, D. R.↗

DOE OSTI2020

A numerical-homogenization based phase-field fracture modeling of linear elastic heterogeneous porous media

Most porous media, such as geomaterials and biomaterials are highly heterogeneous in nature, and they contain large variations of microscopic pore structures, such as pore sizes, pore distribution, and pore shapes. The oscillation of microscopic structures is a substantial challenge in theoretical characterization and is usually ignored in continuous modeling. However, mechanical behavior of porous media such as deformation and failure, are essentially impacted by the microscopic heterogeneity which needs to be considered in modeling a porous media. Here, this research proposes a numerical modeling framework with a capability to investigate the effect of microscopic heterogeneity on the macroscopic fracture behavior in porous media by using a numerical homogenization technique, combined with the phase-field fracture modeling method. This numerical modeling strategy computes a homogenized elasticity tensor based on microscopic heterogeneous pore structures heterogenous porous domain by solving boundary value problems at microscopic domain. The strain energy and subsequent propagation of macroscopic fractures will be updated using homogenized stiffness information. Using this numerical scheme, the microscopic pore structure’s impact on the fracture behavior through the homogenized elastic tensor will be taken into account. This multiscale technique is benchmarked against classical problems. Finally, the results highlight the importance of the underlying pore structure and reveal that both fracture strength and propagation path can be influenced by the microscopic heterogeneity.

36 MATERIALS SCIENCE↗

DOE OSTI2025

High-Pressure Electrides: A Quantum Chemical Perspective

It has long been assumed that all matter will adopt simple close-packed lattices and become metallic under pressure, in accordance with the Thomas–Fermi–Dirac (TFD) model. However, this model struggles to explain pressure-driven complex structural transitions that have been observed in elements, including sodium, challenging our conventional understanding of compressed matter. Moreover, in stark contrast to the TFD model, first-principles calculations suggest that various elements and compounds become electrides under pressure. Electrides, characterized by concentrations of charge density at interstitial regions, can be thought of as ionic compounds where electrons behave as the anions. Though ambient-pressure molecular electrides have been extensively studied via experiments and computations, high-pressure electrides (HPEs) are not well-understood. The identification and characterization of HPEs have been, to date, based purely on theory, including topological analysis of the electron density and the electron localization function. Here, we review these theoretical analysis tools and suggest guidelines that can be used to classify systems as electrides. Moreover, we describe models used to rationalize the electronic structure of HPEs, drawing parallels with ambient-pressure molecular systems, and encourage the development of experimental techniques that provide evidence for the theoretically calculated charge localization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1980

Simulation and visualization of face seal motion stability by means of computer generated movies

A computer aided design method for mechanical face seals is described. Based on computer simulation, the actual motion of the flexibly mounted element of the seal can be visualized. This is achieved by solving the equations of motion of this element, calculating the displacements in its various degrees of freedom vs. time, and displaying the transient behavior in the form of a motion picture. Incorporating such a method in the design phase allows one to detect instabilities and to correct undesirable behavior of the seal. A theoretical background is presented. Details of the motion display technique are described, and the usefulness of the method is demonstrated by an example of a noncontacting conical face seal.

Etsion, I.↗

NASA NTRS1981

Simulation and visualization of face seal motion stability by means of computer generated movies

Etsion, I.↗

NASA NTRS1982

The interaction of radio frequency electromagnetic fields with atmospheric water droplets and applications to aircraft ice prevention

The feasibility of computerized simulation of the physics of advanced microwave anti-icing systems, which preheat impinging supercooled water droplets prior to impact, was investigated. Theoretical and experimental work performed to create a physically realistic simulation is described. The behavior of the absorption cross section for melting ice particles was measured by a resonant cavity technique and found to agree with theoretical predictions. Values of the dielectric parameters of supercooled water were measured by a similar technique at lambda = 2.82 cm down to -17 C. The hydrodynamic behavior of accelerated water droplets was studied photograhically in a wind tunnel. Droplets were found to initially deform as oblate spheroids and to eventually become unstable and break up in Bessel function modes for large values of acceleration or droplet size. This confirms the theory as to the maximum stable droplet size in the atmosphere. A computer code which predicts droplet trajectories in an arbitrary flow field was written and confirmed experimentally. The results were consolidated into a simulation to study the heating by electromagnetic fields of droplets impinging onto an object such as an airfoil. It was determined that there is sufficient time to heat droplets prior to impact for typical parameter values. Design curves for such a system are presented.

Hansman, R. J., Jr.↗

NASA NTRS1988

An adaptive identification and control scheme for large space structures

A unified identification and control scheme capable of achieving space at form performance objectives under nominal or failure conditions is described. Preliminary results are also presented, showing that the methodology offers much promise for effective robust control of large space structures. The control method is a multivariable, adaptive, output predictive controller called Model Predictive Control (MPC). MPC uses a state space model and input reference trajectories of set or tracking points to adaptively generate optimum commands. For a fixed model, MPC processes commands with great efficiency, and is also highly robust. A key feature of MPC is its ability to control either nonminimum phase or open loop unstable systems. As an output controller, MPC does not explicitly require full state feedback, as do most multivariable (e.g., Linear Quadratic) methods. Its features are very useful in LSS operations, as they allow non-collocated actuators and sensors. The identification scheme is based on canonical variate analysis (CVA) of input and output data. The CVA technique is particularly suited for the measurement and identification of structural dynamic processes - that is, unsteady transient or dynamically interacting processes such as between aerodynamics and structural deformation - from short, noisy data. CVA is structured so that the identification can be done in real or near real time, using computationally stable algorithms. Modeling LSS dynamics in 1-g laboratories has always been a major impediment not only to understanding their behavior in orbit, but also to controlling it. In cases where the theoretical model is not confirmed, current methods provide few clues concerning additional dynamical relationships that are not included in the theoretical models. CVA needs no a priori model data, or structure; all statistically significant dynamical states are determined using natural, entropy-based methods. Heretofore, a major limitation in applying adaptive controllers to LSS problems has been the requirement for accurate models. We feel that MPC coupled with the CVA identification scheme will resolve this limitation. The results are based on research performed under an SBIR grant, administered by the Air Force Office of Scientific Research.

Carroll, J. V.↗

DOE OSTI2021

Origin of the background absorption in carbon nanotubes: Phonon-assisted excitonic continuum

Excitonic effects in 1D semiconductors can be qualitatively different from those in higher dimensions. In particular, the Sommerfeld factor, the ratio of the above-band-edge excitonic continuum absorption to free electron-hole pair generation, has been shown to be less than 1 (suppressed) in 1D systems while it is larger than 1 (enhanced) in 2D and 3D systems. Strong continuum suppression indeed exists in semiconducting single-wall carbon nanotubes, a prototypical 1D semiconductor. However, absorption spectra for carbon nanotubes are typically fit with a combination of Lorentzians and a polynomial background baseline with little physical meaning. We performed absorption measurements in aligned single-chirality (6,5) carbon nanotube films. The obtained spectra were fit with our theoretical model obtained by solving the Boltzmann scattering equation involving fifty-nine different types of transitions among three different types of quasiparticles. Specifically, we took into account microscopic interactions between photons, phonons, and excitons, including their dispersions, which unambiguously demonstrated that the background absorption is due to phonon-assisted transitions from the semiconductor vacuum to finite-momentum continuum states of excitons. The excellent agreement we obtained between experiment and theory suggests that our numerical technique can be seamlessly extended to compute strongly out-of-equilibrium many-body dynamics and time-resolved spectra in low-dimensional materials.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Automated Construction of Potential Energy Surfaces Suitable to Describe van der Waals Complexes with Highly Excited Nascent Molecules: The Rotational Spectra of Ar–CS( v ) and Ar–SiS( v )

Some reactions produce extremely hot nascent products which nevertheless can form sufficiently long-lived van der Waals (vdW) complexes—with atoms or molecules from a bath gas—as to be observed via microwave spectroscopy. Theoretical calculations of such unbound resonance states can be much more challenging than ordinary bound-state calculations depending on the approach employed. One encounters not just the floppy, and perhaps multiwelled potential energy surface (PES) characteristic of vdWs complexes, but in addition, one must contend with excitation of the intramolecular modes and its corresponding influence on the PES. Straightforward computation of the (resonance) rovibrational levels of interest, involves the added complication of the unbound nature of the wave function, often treated with techniques such as introducing a complex absorbing potential. Here, we have demonstrated that a simplified approach of making a series of vibrationally effective PESs for the intermolecular coordinates—one for each reaction product vibrational quantum number of interest—can produce vdW levels for the complex with spectroscopic accuracy. This requires constructing a series of appropriately weighted lower-dimensional PESs for which we use our freely available PES-fitting code AUTOSURF. The applications of this study are the Ar–CS and Ar–SiS complexes, which are isovalent to Ar–CO and Ar–SiO, the latter of which we considered in a previously reported study. Using a series of vibrationally effective PESs, rovibrational levels and predicted microwave transition frequencies for both complexes were computed variationally. A series of shifting rotational transition frequencies were also computed as a function of the diatom vibrational quantum number. The predicted transitions were used to guide and inform an experimental effort to make complementary observations. Comparisons are given for the transitions that are within the range of the spectrometer and were successfully recorded. Calculations of the rovibrational level pattern agree to within 0.2% with experimental measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Derivative-free stochastic optimization via adaptive sampling strategies

In this paper, we present a novel derivative-free framework for solving unconstrained stochastic optimization problems. Many problems in fields ranging from simulation optimization to reinforcement learning to quantum computing involve settings where only stochastic function values are obtained via a zeroth-order oracle, which has no available gradient information and necessitates the usage of derivative-free optimization methodologies. Our approach includes estimating gradients using stochastic function evaluations and integrating adaptive sampling techniques to control the accuracy in these stochastic approximations. Our framework encapsulates several gradient estimation techniques, including standard finite-difference, Gaussian smoothing, sphere smoothing, randomized coordinate finite-difference, and randomized subspace finite-difference methods. We provide theoretical convergence guarantees for our framework and analyze the worst-case iteration and sample complexities associated with each gradient estimation method. Finally, we demonstrate the empirical performance of the methods on logistic regression and nonlinear least squares problems.

Adaptive sampling↗

NASA NTRS1976

State-plane trajectories used to observe and control the behavior of a voltage step-up dc-to-dc converter

State-plane analysis techniques are employed to study the voltage step up energy storage dc-to-dc converter. Within this framework, an example converter operating under the influence of a constant on time and a constant frequency controller is examined. Qualitative insight gained through this approach is used to develop a conceptual free running control law for the voltage step up converter which can achieve steady state operation in one on/off cycle of control. Digital computer simulation data is presented to illustrate and verify the theoretical discussions presented.

Burns, W. W., III↗

NASA NTRS1978

Data screening and preprocessing for Landsat MSS data

Two computer algorithms are presented. The first, called SCREEN, is used to automatically identify pixels representing clouds, cloud shadows, snow, water, or anomalous signals in Landsat-2 data. The second, called XSTAR, compensates Landsat-2 data for the effects of atmospheric haze, without requiring ground measurements or ground references. The presentation of these algorithms includes their theoretical background, algebraic details, and performance characteristics. Verification of the algorithms has for the present been limited to Landsat agricultural data. Plans for further development of the XSTAR technique are also presented.

Lambeck, P. F.↗

NASA NTRS1989

Analysis of opposed jet hydrogen-air counter flow diffusion flame

A computational simulation of the opposed-jet diffusion flame is performed to study its structure and extinction limits. The present analysis concentrates on the nitrogen-diluted hydrogen-air diffusion flame, which provides the basic information for many vehicle designs such as the aerospace plane for which hydrogen is a candidate as the fuel. The computer program uses the time-marching technique to solve the energy and species equations coupled with the momentum equation solved by the collocation method. The procedure is implemented in two stages. In the first stage, a one-step forward overal chemical reaction is chosen with the gas phase chemical reaction rate determined by comparison with experimental data. In the second stage, a complete chemical reaction mechanism is introduced with detailed thermodynamic and transport property calculations. Comparison between experimental extinction data and theoretical predictions is discussed. The effects of thermal diffusion as well as Lewis number and Prandtl number variations on the diffusion flame are also presented.

Ho, Y. H.↗

NASA NTRS2003

Decision-Theoretic Control of Planetary Rovers

Planetary rovers are small unmanned vehicles equipped with cameras and a variety of sensors used for scientific experiments. They must operate under tight constraints over such resources as operation time, power, storage capacity, and communication bandwidth. Moreover, the limited computational resources of the rover limit the complexity of on-line planning and scheduling. We describe two decision-theoretic approaches to maximize the productivity of planetary rovers: one based on adaptive planning and the other on hierarchical reinforcement learning. Both approaches map the problem into a Markov decision problem and attempt to solve a large part of the problem off-line, exploiting the structure of the plan and independence between plan components. We examine the advantages and limitations of these techniques and their scalability.

Zilberstein, Shlomo↗

NASA NTRS1995

Algorithms for parallel flow solvers on message passing architectures

The purpose of this project has been to identify and test suitable technologies for implementation of fluid flow solvers -- possibly coupled with structures and heat equation solvers -- on MIMD parallel computers. In the course of this investigation much attention has been paid to efficient domain decomposition strategies for ADI-type algorithms. Multi-partitioning derives its efficiency from the assignment of several blocks of grid points to each processor in the parallel computer. A coarse-grain parallelism is obtained, and a near-perfect load balance results. In uni-partitioning every processor receives responsibility for exactly one block of grid points instead of several. This necessitates fine-grain pipelined program execution in order to obtain a reasonable load balance. Although fine-grain parallelism is less desirable on many systems, especially high-latency networks of workstations, uni-partition methods are still in wide use in production codes for flow problems. Consequently, it remains important to achieve good efficiency with this technique that has essentially been superseded by multi-partitioning for parallel ADI-type algorithms. Another reason for the concentration on improving the performance of pipeline methods is their applicability in other types of flow solver kernels with stronger implied data dependence. Analytical expressions can be derived for the size of the dynamic load imbalance incurred in traditional pipelines. From these it can be determined what is the optimal first-processor retardation that leads to the shortest total completion time for the pipeline process. Theoretical predictions of pipeline performance with and without optimization match experimental observations on the iPSC/860 very well. Analysis of pipeline performance also highlights the effect of uncareful grid partitioning in flow solvers that employ pipeline algorithms. If grid blocks at boundaries are not at least as large in the wall-normal direction as those immediately adjacent to them, then the first processor in the pipeline will receive a computational load that is less than that of subsequent processors, magnifying the pipeline slowdown effect. Extra compensation is needed for grid boundary effects, even if all grid blocks are equally sized.

Vanderwijngaart, Rob F.↗

NASA NTRS1975

Physical and dynamical studies of meteors. Meteor-fragmentation and stream-distribution studies

Population parameters of 275 streams including 20 additional streams in the synoptic-year sample were found by a computer technique. Some 16 percent of the sample is in these streams. Four meteor streams that have close orbital resemblance to Adonis cannot be positively identified as meteors ejected by Adonis within the last 12000 years. Ceplecha's discrete levels of meteor height are not evident in radar meteors. The spread of meteoroid fragments along their common trajectory was computed for most of the observed radar meteors. There is an unexpected relationship between spread and velocity that perhaps conceals relationships between fragmentation and orbits; a theoretical treatment will be necessary to resolve these relationships. Revised unbiased statistics of synoptic-year orbits are presented, together with parallel statistics for the 1961 to 1965 radar meteor orbits.

Sekanina, Z.↗