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At least 55 records · Page 3

Acoustics Research of Propulsion Systems

The liftoff phase induces some of the highest acoustic loading over a broad frequency for a launch vehicle. These external acoustic environments are used in the prediction of the internal vibration responses of the vehicle and components. Thus, predicting these liftoff acoustic environments is critical to the design requirements of any launch vehicle but there are challenges. Present liftoff vehicle acoustic environment prediction methods utilize stationary data from previously conducted hold-down tests; i.e. static firings conducted in the 1960's, to generate 1/3 octave band Sound Pressure Level (SPL) spectra. These data sets are used to predict the liftoff acoustic environments for launch vehicles. To facilitate the accuracy and quality of acoustic loading, predictions at liftoff for future launch vehicles such as the Space Launch System (SLS), non-stationary flight data from the Ares I-X were processed in PC-Signal in two forms which included a simulated hold-down phase and the entire launch phase. In conjunction, the Prediction of Acoustic Vehicle Environments (PAVE) program was developed in MATLAB to allow for efficient predictions of sound pressure levels (SPLs) as a function of station number along the vehicle using semiempirical methods. This consisted, initially, of generating the Dimensionless Spectrum Function (DSF) and Dimensionless Source Location (DSL) curves from the Ares I-X flight data. These are then used in the MATLAB program to generate the 1/3 octave band SPL spectra. Concluding results show major differences in SPLs between the hold-down test data and the processed Ares IX flight data making the Ares I-X flight data more practical for future vehicle acoustic environment predictions.

Gao, Ximing↗

Density-Matrix Based Extended Lagrangian Born–Oppenheimer Molecular Dynamics

Extended Lagrangian Born–Oppenheimer molecular dynamics [ Phys. Rev. Lett. 2008, 100, 123004] is presented for Hartree–Fock theory, where the extended electronic degrees of freedom are represented by a density matrix, including fractional occupation numbers at elevated electronic temperatures. In contrast to regular direct Born–Oppenheimer molecular dynamics simulations, no iterative self-consistent field optimization is required prior to the force evaluations. To sample regions of the potential energy landscape where the gap is small or vanishing, which leads to particular convergence problems in regular direct Born–Oppenheimer molecular dynamics simulations, an adaptive integration scheme for the extended electronic degrees of freedom is presented. The integration scheme is based on a tunable, low-rank approximation of a fourth-order kernel, K, that determines the metric tensor, T ≡ K T K, used in the extended harmonic oscillator of the Lagrangian that generates the dynamics of the electronic degrees of freedom. Here, the formulation and algorithms provide a general guide to implement extended Lagrangian Born–Oppenheimer molecular dynamics for quantum chemistry, density functional theory, and semiempirical methods using a density matrix formalism.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Accurate Free Energies for Complex Condensed-Phase Reactions Using an Artificial Neural Network Corrected DFTB/MM Methodology

Semiempirical methods like density functional tight-binding (DFTB) allow extensive phase space sampling, making it possible to generate free energy surfaces of complex reactions in condensed-phase environments. Such a high efficiency often comes at the cost of reduced accuracy, which may be improved by developing a specific reaction parametrization (SRP) for the particular molecular system. Thiol–disulfide exchange is a nucleophilic substitution reaction that occurs in a large class of proteins. Its proper description requires a high-level ab initio method, while DFT-GAA and hybrid functionals were shown to be inadequate, and so is DFTB due to its DFT-GGA descent. We develop an SRP for thiol–disulfide exchange based on an artificial neural network (ANN) implementation in the DFTB+ software and compare its performance to that of a standard SRP approach applied to DFTB. Furthermore, as an application, we use both new DFTB-SRP as components of a QM/MM scheme to investigate thiol–disulfide exchange in two molecular complexes: a solvated model system and a blood protein. Demonstrating the strengths of the methodology, highly accurate free energy surfaces are generated at a low cost, as the augmentation of DFTB with an ANN only adds a small computational overhead.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Density Functional Tight-Binding Models for Band Structures of Transition-Metal Alloys and Surfaces across the d -Block

First-principles electronic structure simulations are an invaluable tool for understanding chemical bonding and reactions. While machine-learning models such as interatomic potentials significantly accelerate the exploration of potential energy surfaces, electronic structure information is generally lost. Particularly in the field of heterogeneous catalysis, simulated electron band structures provide fundamental insights into catalytic reactivity. This ab initio knowledge is preserved in semiempirical methods such as density functional tight binding (DFTB), which extend the accessible computational length and time scales beyond first-principles approaches. In this paper here we present Shell-Optimized Atomic Confinement (SOAC) DFTB electronic-part-only parametrizations for bulk and surface band structures of all d-block transition metals that enable efficient predictions of electronic descriptors for large structures or high-throughput studies on complex systems outside the computational reach of density functional theory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Preliminary vibration design and test criteria considerations for the space shuttle

This paper presents some Marshall Space Flight Center preliminary vibration design and test criteria considerations for the space shuttle. The discussion is primarily concerned with the formulation of vibration criteria for the design and testing of the equipment installations on the shuttle. A recommended criteria format is presented with a discussion of when the vibration environment has to be considered in design and testing. A semiempirical method of predicting the vibration criteria for the shuttle from vibroacoustic structural data banks is presented. Some preliminary vibration criteria predictions are presented for the orbiter and booster equipment bays and for the main shuttle engine. A research testing program to determine the vibroacoustic transfer through a typical shuttle thermal protection system (TPS) panel configuration is described.

Harry J. Bandgren↗

Analytical and experimental studies of shock interference heating in hypersonic flows

An analytical and experimental study is presented of the aerodynamic heating resulting from six types of shock interference patterns encountered in high speed flow. Centerline measurements of pressure and heat transfer distributions on basic bodies were obtained in four wind tunnels for Mach numbers from 6 to 20, specific heat ratios from 1.27 to 1.67, and free stream Reynolds numbers from 3 million to 25.6 million per meter. Peak heating and peak pressures up to 17 and 7.5 times stagnation values, respectively, were measured. In general, results obtained from semiempirical methods developed for each of the six types of interference agreed with the experimental peaks.

Keyes, J. W.↗

Surface crack growth in fiber composites

The results of an experimental study of damage extension and failure in glass and graphite/epoxy laminates containing partially through-thickness surface cracks are presented. The laminates studied are divided between those containing four plies, 90/0/0/90, 15/-15/-15/15, and 45/-45/-45/45, and those containing 12-16 plies of the general configurations 0/90, + or - 45, and 0/+ or - 60. Most of the results are for surface cracks of various lengths and several depths. Stable damage extension in laminates containing surface cracks is predominantly delamination between plies, and tends to be much more extensive prior to failure than is the case with through-thickness cracks, resulting in approximately notch-insensitive behavior in most cases. A greater tendency for notch-sensitive behavior is found for 0/90 graphite/epoxy laminates for which stable damage extension is more limited. The rate of damage extension with increasing applied stress depends upon the composite system and ply configuration as well as the crack length and depth. An approximate semiempirical method is presented for estimating the growth rate of large damage-regions.

Im, J.↗

Noise prediction technology for CTOL aircraft

The application of a new aircraft noise prediction program to CTOL noise prediction is outlined. Noise prediction is based on semiempirical methods for each of the propulsive system noise sources, such as the fan, the combustor, the turbine, and jet mixing, with noise-critical parameter values derived from the thermodynamic cycle of the engine. Comparisons of measured and predicted noise levels for existing CTOL aircraft indicate an acceptable level of accuracy.

Raney, J. P.↗

Noise prediction technology for CTOL aircraft

The application of a new aircraft noise prediction program to CTOL noise prediction is outlined. Noise prediction is based on semiempirical methods for each of the propulsive system noise sources, such as the fan, the combustor, the turbine, and jet mixing, with noise-critical parameter values derived from the thermodynamic cycle of the engine. Comparisons of measured and predicted noise levels for existing CTOL aircraft indicate an acceptable level of accuracy.

Raney, J. P.↗

Line strengths, collision strengths and excitation rates for multiply-charged silicon ions

In the present paper, the line strengths, collision strengths, and rate coefficients are calculated for a variety of transitions in multiply charged silicon ions from Si(VI) to Si(XIV). The line strengths are obtained by using Clementi wave functions for the ground-state configuration, and excited-state wave functions generated by a semiempirical method. The collision strengths are calculated in an LS coupling scheme in the distorted-wave approximation, neglecting exchange except for the helium-like transitions. These results are then integrated over a Maxwellian velocity distribution function to yield rate coefficients. The rates are presented graphically and also in terms of a two-parameter fit.

Davis, J.↗

A simple formula for estimating Stark widths of neutral lines

A simple formula for the prediction of Stark widths of neutral lines similar to the semiempirical method of Griem (1968) for ion lines is presented. This formula is a simplification of the quantum-mechanical classical path impact theory and can be used for complicated atoms for which detailed calculations are not readily available, provided that the effective position of the closest interacting level is known. The expression does not require the use of a computer. The formula has been applied to a limited number of neutral lines of interest, and the width obtained is compared with the much more complete calculations of Bennett and Griem (1971). The agreement generally is well within 50% of the published value for the lines investigated. Comparisons with other formulas are also made. In addition, a simple estimate for the ion-broadening parameter is given.

Freudenstein, S. A.↗

A theoretical investigation of wing rocking

A semiempirical method to predict vortex breakdown effects on aerodynamic characteristics of slender wings is described. The method is based on Polhamus' method of suction analogy. Both longitudinal and lateral directional characteristics are predicted.

Lan, C. E.↗

An estimation of aerodynamic forces and moments on an airplane model under steady state spin conditions

The problem of estimating the aerodynamic characteristics of a wing body configuration of a spinning airplane at extreme angles of attack and spin rates is approached by the application of strip theory. Semiempirical methods are used to estimate the aerodynamic force distributions over each component using static, nonrotational wind-tunnel test data. To these predictions, corrections are applied to account for the primary rotational flow effects which are significant at large spin rates. The results of this modified strip theory are shown to be in good agreement with spin tunnel rotary balance test data.

Pamadi, B. N.↗

Estimating Pump Blockage

Blockage predicted for all components including inducers, impellers and diffusers. Pump performance predicted by semiempirical method shows excellent agreement with test results in Space Shuttle main-engine highpressure fuel turbopump. Comparisons of pump efficiency show equally good agreement of calculated values with experimental ones. Method improves current estimation methods based solely on subjective engineering judgment.

Chung, W.↗

Aeroelastic loads prediction for an arrow wing. Task 3: Evaluation of the Boeing three-dimensional leading-edge vortex code

Two separated flow computer programs and a semiempirical method for incorporating the experimentally measured separated flow effects into a linear aeroelastic analysis were evaluated. The three dimensional leading edge vortex (LEV) code is evaluated. This code is an improved panel method for three dimensional inviscid flow over a wing with leading edge vortex separation. The governing equations are the linear flow differential equation with nonlinear boundary conditions. The solution is iterative; the position as well as the strength of the vortex is determined. Cases for both full and partial span vortices were executed. The predicted pressures are good and adequately reflect changes in configuration.

Manro, M. E.↗

Estimation of aerodynamic forces and moments on a steadily spinning airplane

A semiempirical method is presented for the estimation of aerodynamic forces and moments on a steadily rotating airplane model in a spin tunnel. The approach is based on the application of strip theory to determine a part of the aerodynamic coefficient (including rotational velocity) and then estimation of increments to these coefficients because of rotational flow over the stalled airplane. The theory is applied to a light, single-engine, general aviation airplane and the results are compared with the corresponding spin tunnel rotary balance test data.

Pamadi, B. N.↗

Calculating Pressures In Electrochemical Cells

Initial pressure and void volume strongly affect subsequent dependence of pressure on temperature. Semiempirical method calculates operating conditions in electrochemical storage cells equipped with pressure-relief vents. Used to design cells to discharge safely and completely. Conceived for Li/SOCI2 cells, method applicable to other electrochemical cells.

Lutwack, Ralph↗