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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
NASA NTRS1983

v-representability and density functional theory

It is shown that if n(r) is the discrete density on a lattice (enclosed in a finite box) associated with a nondegenerate ground state in an external potential v(r) (i.e., is 'v-representable'), then the density n(r) + mu(r), with m(r) arbitrary (apart from trivial constraints) and mu small enough, is also associated with a nondegenerate ground state in an external potential v'(r) near v(r); i.e., n(r) + m(r) is also v-representable. Implications for the Hohenberg-Kohn variational principle and the Kohn-Sham equations are discussed.

Kohn, W.↗
NASA NTRS2018

Random Variables with Moment-Matching Staircase Density Functions

This paper proposes a family of random variables for uncertainty modeling. The variables of interest have a bounded support set, and prescribed values for the first four moments. We present the feasibility conditions for the existence of any of such variables, and propose a class of variables that conforms to such constraints. This class is called staircase because the density of its members is a piecewise constant function. Convex optimization is used to calculate their distributions according to several optimality criteria, including maximal entropy and maximal log-likelihood. The flexibility and efficiency of staircases enable modeling phenomena having a possibly skewed and/or multimodal response at a low computational cost. Furthermore, we provide a means to account for the uncertainty in the distribution caused by estimating staircases from data. These ideas are illustrated by generating empirical staircase predictor models. We consider the case in which the predictor matches the sample moments exactly (a setting applicable to large datasets), as well as the case in which the predictor accounts for the sampling error in such moments (a setting applicable to sparse datasets). A predictor model for the dynamics of an aeroelastic airfoil subject to flutter instability is used as an example. The resulting predictor not only describes the system's response accurately, but also enables carrying out a risk analysis for safe flight.

Luis G. Crespo↗
NASA NTRS1992

Local thermodynamic mapping for effective liquid density-functional theory

The structural-mapping approximation introduced by Lutsko and Baus (1990) in the generalized effective-liquid approximation is extended to include a local thermodynamic mapping based on a spatially dependent effective density for approximating the solid phase in terms of the uniform liquid. This latter approximation, called the local generalized effective-liquid approximation (LGELA) yields excellent predictions for the free energy of hard-sphere solids and for the conditions of coexistence of a hard-sphere fcc solid with a liquid. Moreover, the predicted free energy remains single valued for calculations with more loosely packed crystalline structures, such as the diamond lattice. The spatial dependence of the weighted density makes the LGELA useful in the study of inhomogeneous solids.

Kyrlidis, Agathagelos↗
NASA NTRS1971

Standardized Pearson type 3 density function area tables

Tables constituting extension of similar tables published in 1936 are presented in report form. Single and triple parameter gamma functions are discussed. Report tables should interest persons concerned with development and use of numerical analysis and evaluation methods.

Cohen, A. C.↗
NASA NTRS1985

On the probability density function of the squared envelope of a sum of random phase vectors

Weber et al. (1980) have found that a generic problem arises in the study of multiuser FHMA/MFSK systems. According to this problem, the presence of the other channel users acts as interference to reception of the desired user's transmission. The present investigation is concerned with a recursive solution in which the recursion parameter is the number of vectors in the sum. A mathematical characterization of such a solution is presented, taking into account the simple two-vector case in which a well-known closed form result is possible. Some numerical results are also discussed. It is pointed out that the considered recursive solution provides a break in the bottleneck associated with the exact computation of the error probability performance of multiuser FHMA/MFSK systems and single access MFSK systems corrupted by multitone jamming.

Simon, M. K.↗
NASA NTRS1994

Fine structure of transient waves in a random medium: The correlation and spectral density functions

This is essentially a progress report on a theoretical investigation of the propagation of transient waves in a random medium. The emphasis in this study is on applications to sonic-boom propagation, particularly as regards the effect of atmospheric turbulence on the sonic-boom waveform. The analysis is general, however, and is applicable to other types of waves besides sonic-boom waves. The phenomenon of primary concern in this investigation is the fine structure of the wave. A figure is used to illustrate what is meant by finestructure.

Wenzel, Alan R.↗
NASA NTRS1996

Use of Density Functional Method to Study Molecular Vibrations

Use of a scale factor reduces the errors in computed vibrational frequencies (errors due to anharmonicities, basis set deficiencies, and approximate treatment of electron correlation). Additional errors come from modelling solids with small molecules. Nevertheless, we hope that the present calculations add to the understanding of surface IR measurements of the heat tiles.

Chong, Delano P.↗
NASA NTRS1998

EUPDF: An Eulerian-Based Monte Carlo Probability Density Function (PDF) Solver. User's Manual

EUPDF is an Eulerian-based Monte Carlo PDF solver developed for application with sprays, combustion, parallel computing and unstructured grids. It is designed to be massively parallel and could easily be coupled with any existing gas-phase flow and spray solvers. The solver accommodates the use of an unstructured mesh with mixed elements of either triangular, quadrilateral, and/or tetrahedral type. The manual provides the user with the coding required to couple the PDF code to any given flow code and a basic understanding of the EUPDF code structure as well as the models involved in the PDF formulation. The source code of EUPDF will be available with the release of the National Combustion Code (NCC) as a complete package.

Raju, M. S.↗
NASA NTRS1998

An Infrared Spectroscopic and Density Functional Theoretical Investigation of the Reaction Products of Laser-Ablated Scandium and Titanium Atoms with Nitric Oxide

Laser-ablated Sc and Ti atoms have been reacted with NO during condensation in excess argon. Matrix infrared spectra show that the major products are the side bonded Sc[NO] species and the inserted NScO and NTiO molecules based on isotopic substitution (15NI6O and 15N18O) and DIFT calculations of isotopic frequencies, which provide a match for two modes in three isotopic modifications for each molecule. The NScO and NTiO molecules are nitride/oxides with M-O stretching modes only 46-88/cm below the diatomic metal oxides but M-N stretching modes 314-442/cm lower than the diatomic metal nitride molecules. The ScN, ScO, TiN, and TiO molecules are observed as decomposition products. Evidence is also presented for the nitrosyls ScNO and TiNO, the Sc[NO]+ cation, and the NTiO- anion.

Bauschlicher, Charles W., Jr.↗
NASA NTRS2012

Model-based prognostics for batteries which estimates useful life and uses a probability density function

This invention develops a mathematical model to describe battery behavior during individual discharge cycles as well as over its cycle life. The basis for the form of the model has been linked to the internal processes of the battery and validated using experimental data. Effects of temperature and load current have also been incorporated into the model. Subsequently, the model has been used in a Particle Filtering framework to make predictions of remaining useful life for individual discharge cycles as well as for cycle life. The prediction performance was found to be satisfactory as measured by performance metrics customized for prognostics for a sample case. The work presented here provides initial steps towards a comprehensive health management solution for energy storage devices.

Saha, Bhaskar↗
NASA NTRSDate not supplied

An Ongoing Quantum Chemistry Study of Molecules with Potential for Molecular Quantum Communications Using Density Functional Theory (DFT) and Other Techniques

Molecular quantum communications (the term here being used to define the transfer of information using the movement of quantum states between molecules or between molecules and a sensing environment that can be queried) can be achieved with a wide range of phenomena. Although there are excellent materials databases such as the Open Quantum Materials Database (http://oqmd.org/analysis/gclp/) and the Materials Project (https://materialsproject.org/), there is no centralized database of materials correlated to their quantum communications possibilities.

Harry Shaw↗
NASA NTRS2022

Galaxy Correlation Function and Local Density from Photometric Redshifts Using the Stochastic Order Redshift Technique (SORT)

The stochastic order redshift technique (SORT) is a simple, efficient, and robust method to improve cosmological redshift measurements. The method relies upon having a small (∼10 per cent) reference sample of high-quality redshifts. Within pencil- beam-like sub-volumes surrounding each galaxy, we use the precise dN/dz distribution of the reference sample to recover new redshifts and assign them one-to-one to galaxies such that the original rank order of redshifts is preserved. Preserving the rank order is motivated by the fact that random variables drawn from Gaussian probability density functions with different means but equal standard deviations satisfy stochastic ordering. This process is repeated for sub-volumes surrounding each galaxy in the survey. This results in every galaxy being assigned multiple ‘recovered’ redshifts from which a new redshift estimate is determined. An earlier paper applied SORT to a mock Sloan Digital Sky Survey at z 0.2 and accurately recovered the two-point correlation function (2PCF) on scales > 4 h−1Mpc. In this paper, we test the performance of SORT in surveys spanning the redshift range 0.75 < z < 2.25. We used two mock surveys extracted from the Small MultiDark–Planck and Bolshoi–Planck N-body simulations with dark matter haloes that were populated by the Santa Cruz semi-analytic model. We find that SORT overall improves redshift estimates, accurately recovers the redshift-space 2PCF ξ (s) on scales > 2.5 h−1Mpc, and provides improved local density estimates in regions of average or higher density, which may allow for improved understanding of how galaxy properties relate to their environments.

James Kakos↗