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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 1,081 records · Page 60
All sourcesNASA NTRSDOE OSTI
NASA NTRS1989

Fatigue life estimates for helicopter loading spectra

Helicopter loading histories applied to notch metal samples are used as examples, and their fatigue lives are calculated by using a simplified version of the local strain approach. This simplified method has the advantage that it requires knowing the loading history in only the reduced form of ranges and means and number of cycles from the rain-flow cycle counting method. The calculated lives compare favorably with test data.

Khosrovaneh, A. K.↗
NASA NTRS1990

Fatigue life estimates for helicopter loading spectra

Helicopter loading histories applied to notch metal samples are used as examples, and their fatigue lives are calculated by using a simplified version of the local strain approach. This simplified method has the advantage that it requires knowing the loading history in only the reduced form of ranges and means and number of cycles from the rain-flow cycle counting method. The calculated lives compare favorably with test data.

Khosrovaneh, A. K.↗
NASA NTRS1992

Wall catalytic recombination and boundary conditions in nonequilibrium hypersonic flows - With applications

The meaning of catalysis and its relation to aerodynamic heating in nonequilibrium hypersonic flows are discussed. The species equations are described and boundary conditions for them are derived for a multicomponent gas and for a binary gas. Slip effects are included for application of continuum methods to low-density flows. Measurement techniques for determining catalytic wall recombination rates are discussed. Among them are experiments carried out in arc jets as well as flow reactors. Diagnostic methods for determining the atom or molecule concentrations in the flow are included. Results are given for a number of materials of interest to the aerospace community, including glassy coatings such as the RCG coating of the Space Shuttle and for high temperature refractory metals such as coated niobium. Methods of calculating the heat flux to space vehicles in nonequilibrium flows are described. These methods are applied to the Space Shuttle, the planned Aeroassist Flight Experiment, and a hypersonic slender vehicle such as a transatmospheric vehicle.

Scott, Carl D.↗
NASA NTRS1994

Characterization on defect solids

The purpose of this research has been to develop new semi-empirical techniques to describe ceramics, alloys, and metal/ceramic interfaces with applications in mind that support the materials aspects of the high speed civil transport program (HSCT). HSCT requires methods that aid in the design of alloys and ceramics for new high strength, high temperature applications. Current theoretical methods are not capable of carrying out this mission. Hence, new accurate and more efficient theoretical techniques are needed to facilitate the design of new materials and the examination of their properties. This program concentrated on modeling ceramics, but also dealt with alloy properties to a lesser degree. The primary accomplishment of this research was the development of a new equation of state (EOS) that models the energy/bond length relationship and includes terms that represent charge transfer between cations and anions. The new EOS has been used by researchers at the Naval Research Laboratory to develop a new semi-empirical method for calculating properties of ceramics and metal ceramic interfaces based on the embedded atom method. The results of the director's discretionary fund (DDF) research describing the binding energy relation was the enabling theoretical basis. Also the workers at Cleveland State and NASA Lewis have detailed an approach based on equivalent crystal theory as part of the DDF which is currently under development. In addition, initial results for using the Harris functional method have been developed. Finally, the techniques developed by us have proved useful for the study of high pressure properties of solids and have been used extensively by researchers in this field.

Schlosser, Herbert↗
NASA NTRS1995

Metafitting: Weight optimization for least-squares fitting of PTTI data

For precise time intercomparisons between a master frequency standard and a slave time scale, we have found it useful to quantitatively compare different fitting strategies by examining the standard uncertainty in time or average frequency. It is particularly useful when designing procedures which use intermittent intercomparisons, with some parameterized fit used to interpolate or extrapolate from the calibrating intercomparisons. We use the term 'metafitting' for the choices that are made before a fitting procedure is operationally adopted. We present methods for calculating the standard uncertainty for general, weighted least-squares fits and a method for optimizing these weights for a general noise model suitable for many PTTI applications. We present the results of the metafitting of procedures for the use of a regular schedule of (hypothetical) high-accuracy frequency calibration of a maser time scale. We have identified a cumulative series of improvements that give a significant reduction of the expected standard uncertainty, compared to the simplest procedure of resetting the maser synthesizer after each calibration. The metafitting improvements presented include the optimum choice of weights for the calibration runs, optimized over a period of a week or 10 days.

Douglas, Rob J.↗
NASA NTRS1979

Finite-field Calculations of Molecular Polarizabilities Using Field-Induced Polarization Functions: Second- and Third-order Perturbation Correlation Corrections to the Coupled Hartree-Fock Polarizability of H2O

Ordinary Rayleigh-Schroudinger perturbation theory with Moller-Plesset (RSMP) partitioning is used to calculate second- and third-order correlation corrections to the CHF polarizability and dipole moment of the water molecule by a finite-field procedure. Pade approximants are found to be useful in accelerating the convergence of the property perturbation expansions. Field-induced polarization functions suitable for polarizability calculations are determined. The average polarizability calculated, neglecting vibrational averaging, with Dunning's (9s5p/4s-4s2p/2s) contracted GTO basis set augmented by field-induced lslp2d/lp polarization functions is within 3 per cent of the experimental result. Correlation corrections to the dipole moment and polarizability of the water molecule calculated by the finite-field RSMP and single + double excitation CI(SDCI) methods for the same basis set are found to be in close agreement. The RSMP approach has the advantages of being size-consistent and of being capable of greater efficiency than the SCDI method. Comparative calculations carried out using Epstein-Nesbet partitioning show that through third order RSEN correlation perturbation expansions for the dipole moment and polarizability are less rapidly convergent than RSMP expansions. However, reasonable accord with RSMP results can be achieved by using Pade approximants to accelerate the convergence of RSEN energy perturbation expansions. The convergence of RSMP property correlation expansions based on the zeroth-order uncoupled-Hartree-Fock (UCHF) and coupled-Hartree-Fock (CHF) approximations are compared through third order. Whereas the CHF + RSMP expansions are for practical purposes fully converged, the UCHF + RSMP expansions are not adequately converged.

Langhoff, S. R.↗
NASA NTRS2004

Comparison of Artificial Compressibility Methods

Various artificial compressibility methods for calculating the three-dimensional incompressible Navier-Stokes equations are compared. Each method is described and numerical solutions to test problems are conducted. A comparison based on convergence behavior, accuracy, and robustness is given.

Kiris, Cetin↗
NASA NTRS2014

Prediction Interval Development for Wind-Tunnel Balance Check-Loading

Results from the Facility Analysis Verification and Operational Reliability project revealed a critical gap in capability in ground-based aeronautics research applications. Without a standardized process for check-loading the wind-tunnel balance or the model system, the quality of the aerodynamic force data collected varied significantly between facilities. A prediction interval is required in order to confirm a check-loading. The prediction interval provides an expected upper and lower bound on balance load prediction at a given confidence level. A method has been developed which accounts for sources of variability due to calibration and check-load application. The prediction interval method of calculation and a case study demonstrating its use is provided. Validation of the methods is demonstrated for the case study based on the probability of capture of confirmation points.

Landman, Drew↗
NASA NTRS2001

Calculating Free Energies Using Average Force

A new, general formula that connects the derivatives of the free energy along the selected, generalized coordinates of the system with the instantaneous force acting on these coordinates is derived. The instantaneous force is defined as the force acting on the coordinate of interest so that when it is subtracted from the equations of motion the acceleration along this coordinate is zero. The formula applies to simulations in which the selected coordinates are either unconstrained or constrained to fixed values. It is shown that in the latter case the formula reduces to the expression previously derived by den Otter and Briels. If simulations are carried out without constraining the coordinates of interest, the formula leads to a new method for calculating the free energy changes along these coordinates. This method is tested in two examples - rotation around the C-C bond of 1,2-dichloroethane immersed in water and transfer of fluoromethane across the water-hexane interface. The calculated free energies are compared with those obtained by two commonly used methods. One of them relies on determining the probability density function of finding the system at different values of the selected coordinate and the other requires calculating the average force at discrete locations along this coordinate in a series of constrained simulations. The free energies calculated by these three methods are in excellent agreement. The relative advantages of each method are discussed.

Darve, Eric↗
DOE OSTI2021

A New Approach for Calculating the Alpha-Decay Half-Life for the Heavy and Super-heavy Elements and an Exact A Priori Result for Beyllium-8

A new general method for calculating the alpha decay half-life is presented. The method predicts an a priori exact value for the beryllium-8 half-life. Beryllium-8 is an exception to the current alpha decay theory captured in the Geiger-Nuttal law. The new method predicts the beryllium-8 alpha half-life using only constants and measured isotopic mass. The method also reliably predicts all the heavier isotope alpha decay half-lives consistent with the Geiger-Nuttal law. With respect to current theory, the inability of the Geiger-Nuttal Law to predict the alpha-decay half-life in the case of beryllium-8 has led to consideration of other decay mechanisms for this isotope, such as fission for example. One result is that given the consistency of the new method presented here for all isotopes including an exact a priori result for beryllium-8, the evidence strongly suggests that the beryllium-8 decay is in fact an alpha decay. A second result is that the method definitively demonstrates that the entire rest mass of the two helium-4 electrons is converted to energy in the decay process and this energy becomes part of the emitted alpha particle kinetic energy.

07 ISOTOPE AND RADIATION SOURCES↗
NASA NTRS2002

Semiclassical Calculation of Reaction Rate Constants for Homolytical Dissociations

There is growing interest in extending organometallic chemical vapor deposition (OMCVD) to III-V materials that exhibit large thermal decomposition at their optimum growth temperature, such as indium nitride. The group III nitrides are candidate materials for light-emitting diodes and semiconductor lasers operating into the blue and ultraviolet regions. To overcome decomposition of the deposited compound, the reaction must be conducted at high pressures, which causes problems of uniformity. Microgravity may provide the venue for maintaining conditions of laminar flow under high pressure. Since the selection of optimized parameters becomes crucial when performing experiments in microgravity, efforts are presently geared to the development of computational OMCVD models that will couple the reactor fluid dynamics with its chemical kinetics. In the present study, we developed a method to calculate reaction rate constants for the homolytic dissociation of III-V compounds for modeling OMCVD. The method is validated by comparing calculations with experimental reaction rate constants.

Beatriz H. Cardelino↗
NASA NTRS1989

Calculating climate attractor dimension from delta O-18 records by the Grassberger-Procaccia algorithm

The Grassberger-Procaccia method of calculating dimension from a time series is applied to 14 late Pleistocene delta O-18 records. A step-by-step sequence leading from data to the Grassberger-Procaccia dimension is outlined, and the problems encountered when dealing with observed (as opposed to theoretical) data are discussed; for the climatic proxy data these problems include situations where the time series is not very long, is noisy and/or smoothed, and is not sampled at a constant time interval. The delta O-18 records to be used are described, and the results are presented and compared with previously published dimension calculations. New dimension interpretations are assessed, and an example using a synthetic time series that illustrates the possible error due to inconsistencies in the time scale is analyzed.

Maasch, Kirk A.↗
NASA NTRS1984

Second-order-accurate spatial differencing for the transonic small-disturbance equation

Current methods for calculating transonic flows with the small-disturbance potential equation are typically only first-order accurate in the supersonic regions of the flow. However, calculations using the full-potential equation show significant improvements in accuracy when second-order methods are used instead of first-order methods. In this paper, algorithms for the small-disturbance equations are presented, for both steady and unsteady flows, with spatial differencing that is second-order accurate in both the subsonic and supersonic regions of the flow. These algorithms are stable, simple extensions of implicit monotone algorithms; the former are only first-order accurate spatially in the supersonic regions. Several calculations in one and two dimensions have been made, and the first- and second-order calculations are compared. In one dimension, the calculations include the four types of shock-wave motion. In two dimensions, the comparisons include steady flow over a Korn airfoil and unsteady flow over a pitching airfoil. All the comparisons in two dimensions show that the new methods are just as stable numerically as the old methods, but improve the accuracy of the solutions. The algorithm improvements can be implemented in present computer codes by making minor coding modifications.

Goorjian, P. M.↗
DOE OSTI2021

US wildfire potential: a historical view and future projection using high-resolution climate data

Abstract Recent wildfires in the western United States have led to substantial economic losses and social stresses. There is a great concern that the new climatic state may further increase the intensity, duration, and frequency of wildfires. To examine temporal and spatial features of historical wildfire trends and future changes, a common fire index, the Keetch–Byram Drought Index (KBDI), is calculated over the contiguous United States (CONUS) and Alaska. We introduce an efficient initialization method and calculate 36 years (1982–2017) of historical KBDI at 4 km using a high-quality observational dataset. KBDIs are also calculated at 12 km using regional climate models and extended into the mid- and late-21st century. Based on the observational data, annual mean (and 95th percentile) KBDI over forested regions in the southwestern and northwestern CONUS has risen since 1982 at a rate of 5.2 (4.0) and 2.9 (3.3) per year, respectively, indicating a persistent drying trend fostering fire activities; the number of days exceeding the top 5% historical KBDI has increased by 16 and 25 d in the 36 years. Multiple regional climate model simulations project increasing wildfire potential and longer fire seasons over broader areas based on the estimated KBDI for the mid- and late-21st century. By the end of the century, most of the CONUS would experience about 90–189 more days per year exceeding the historical local maximum KBDI; areas with high KBDI (>600), whose occurrence correlates with large burned area, are projected to broaden by nearly 60 times in the southern CONUS. While both temperature and precipitation contribute to future KBDI changes, warming is the main driver of more frequent, intense and wide-spread extreme wildfires indicated by high KBDIs in future projections.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Density-functional theory of material design: fundamentals and applications-I

This article is part-I of a review of density-functional theory (DFT) that is the most widely used method for calculating electronic structure of materials. The accuracy and ease of numerical implementation of DFT methods has resulted in its extensive use for materials design and discovery and has thus ushered in the new field of computational material science. In this article, we start with an introduction to Schrödinger equation and methods of its solutions. After presenting exact results for some well-known systems, difficulties encountered in solving the equation for interacting electrons are described. How these difficulties are handled using the variational principle for the energy to obtain approximate solutions of the Schrödinger equation is discussed. The resulting Hartree and Hartree–Fock theories are presented along with results they give for atomic and solid-state systems. We then describe Thomas–Fermi theory and its extensions which were the initial attempts to formulate many-electron problem in terms of electronic density of a system. Having described these theories, we introduce modern DFT by discussing Hohenberg–Kohn theorems that form its foundations. We then go on to discuss Kohn–Sham (KS) formulation of DFT in its exact form. Next, local density approximation (LDA) is introduced and solutions of KS equation for some representative systems, obtained using the LDA, are presented. We end part-I of the review describing the contents of part-II.

36 MATERIALS SCIENCE↗
NASA NTRS1974

Calculation of flow distribution in large radius ratio stages of axial flow turbines and comparison of theory and experiment

A method of calculating stage parameters and flow distribution of axial turbines is described. The governing equations apply to space between the blade rows and are based on the assumption of rotationally symmetrical, compressible, adiabatic flow conditions. Results are presented for stage design and flow analysis calculations. Theoretical results from the calculation system are compared with experimental data from low pressure steam turbine tests.

Herzog, J.↗
NASA NTRS1980

Computer-aided analysis of nonlinear problems in transport phenomena

The paper describes algorithms for equilibrium and steady-state problems with coefficients in the expansions derived by the Galerkin weighted residual method and calculated from the resulting sets of nonlinear algebraic equations by the Newton-Raphson method. Initial approximations are obtained from nearby solutions by continuation techniques as parameters are varied. The Newton-Raphson technique is preferred because the Jacobian of the solution is useful for continuation, for analyzing the stability of solutions, for detecting bifurcation of solution families, and for computing asymptotic estimates of the effects on any solution of small changes in parameters, boundary conditions, and boundary shape.

Brown, R. A.↗