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Results for “Density function theory”

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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

Elucidation of Electrolyte Decomposition Pathways in Li--O2 Batteries using Ab Initio Computations

Li-O2 batteries offer exciting possibilities for energy-storage applications requiring higher energy content than current Li-ion battery technologies. However, development of commercial Li-O2 batteries faces many challenges including electrolyte decomposition in order to realize the full potential of this emerging technology. In this work, we present ab initio calculations that probe the role of reactive oxygen species including singlet oxygen, superoxide, and peroxides on electrolyte decomposition for potential organic electrolytes for use in Li-O2 batteries. We investigate the influence that the harsh electrochemical environment near the cathode plays in promoting electrolyte decomposition by using increasingly detailed computational models. Our results highlight existing problems with organic electrolytes for Li-O2 battery development and suggest potential design strategies for reducing electrolyte decomposition.

Li-O2 Batteries↗
NASA NTRSDate not supplied

Electrochemical Recycling of CO2

Carbon dioxide (CO2) is a molecule that plays multiple roles in our universe. Currently, its impact on global warming has rightfully given CO2 a label as a harmful waste product that must be amply handled. Nonetheless, under other circumstances, and from other perspectives, CO2 could be regarded as a valuable resource. As example, in nature CO2 is an essential building block in photosynthesis ultimately yielding molecules and materials that we harvest for numerous applications ranging from energy storage and construction to medicines and food. In a similar manner, there is a growing interest to utilize atmospheric CO2 to generate renewable fuels and platform chemicals through artificial processes. These processes can replace fossil based industrial processes on earth alleviating climate impact, but they can also find uses far away from our planet. In space, CO2 is an important source of precious oxygen, however, it can also serve as feedstock for carbon-based molecules and materials that are needed to sustain societies at distant planets such as Mars. In this presentation, I will discuss the contemporary understanding of electrochemical reduction of CO2 for selective production of desired molecules. We will zoom in to the very atomic scale to gain mechanistic understanding of how the structure and composition of the cathode electrode affects product distributions. This information is used as guide in the design of new materials that convert CO2 more efficiently and more selectively. On this basis, opportunities for recycling CO2 under different conditions will be discussed, as will remaining challenges for the ultimate application towards the sustainable human living on earth and in space.

electrochemistry↗
NASA NTRS1977

The correlation function for density perturbations in an expanding universe. I - Linear theory

The evolution of the two-point correlation function for adiabatic density perturbations in the early universe is studied. Analytical solutions are obtained for the evolution of linearized spherically symmetric adiabatic density perturbations and the two-point correlation function for these perturbations in the radiation-dominated portion of the early universe. The results are then extended to the regime after decoupling. It is found that: (1) adiabatic spherically symmetric perturbations comparable in scale with the maximum Jeans length would survive the radiation-dominated regime; (2) irregular fluctuations are smoothed out up to the scale of the maximum Jeans length in the radiation era, but regular fluctuations might survive on smaller scales; (3) in general, the only surviving structures for irregularly shaped adiabatic density perturbations of arbitrary but finite scale in the radiation regime are the size of or larger than the maximum Jeans length in that regime; (4) infinite plane waves with a wavelength smaller than the maximum Jeans length but larger than the critical dissipative damping scale could survive the radiation regime; and (5) black holes would also survive the radiation regime and might accrete sufficient mass after decoupling to nucleate the formation of galaxies.

Mcclelland, J.↗
NASA NTRS1977

The correlation function for density perturbations in an expanding universe. II - Nonlinear theory

A formalism is developed to find the two-point and higher-order correlation functions for a given distribution of sizes and shapes of perturbations which are randomly placed in three-dimensional space. The perturbations are described by two parameters such as central density and size, and the two-point correlation function is explicitly related to the luminosity function of groups and clusters of galaxies

Mcclelland, J.↗
NASA NTRS1991

A redshift survey of IRAS galaxies. III - Reconstruction of the velocity and density fields in N-body model universes

N-body simulations of a 'cold dark matter' universe are presently used to calibrate the accuracy, and assess the limitations, of the procedure previously employed to predict the velocity field within 8000 km/sec of the Local Group through the application of linear gravitational theory to a full-sky, flux-limited sample of IRAS galaxies. The rms difference between the one-dimensional acceleration and velocity of field particles is an increasing function of local density; linear theory can in this way account for all but one-sixth of kinetic energy. A series of artificial IRAS catalogs closely matching the real sample in space density and clustering amplitude is constructed. Velocity correlation functions are used to demonstrate that the predicted velocity fields are in good agreement with the true velocity fields on large scales.

Davis, Marc↗
NASA NTRS2011

Broken Ergodicity in MHD Turbulence in a Spherical Domain

Broken ergodicity (BE) occurs in Fourier method numerical simulations of ideal, homogeneous, incompressible magnetohydrodynamic (MHD) turbulence. Although naive statistical theory predicts that Fourier coefficients of fluid velocity and magnetic field are zero-mean random variables, numerical simulations clearly show that low-wave-number coefficients have non-zero mean values that can be very large compared to the associated standard deviation. In other words, large-scale coherent structure (i.e., broken ergodicity) in homogeneous MHD turbulence can spontaneously grow out of random initial conditions. Eigenanalysis of the modal covariance matrices in the probability density functions of ideal statistical theory leads to a theoretical explanation of observed BE in homogeneous MHD turbulence. Since dissipation is minimal at the largest scales, BE is also relevant for resistive magnetofluids, as evidenced in numerical simulations. Here, we move beyond model magnetofluids confined by periodic boxes to examine BE in rotating magnetofluids in spherical domains using spherical harmonic expansions along with suitable boundary conditions. We present theoretical results for 3-D and 2-D spherical models and also present computational results from dynamical simulations of 2-D MHD turbulence on a rotating spherical surface. MHD turbulence on a 2-D sphere is affected by Coriolus forces, while MHD turbulence on a 2-D plane is not, so that 2-D spherical models are a useful (and simpler) intermediate stage on the path to understanding the much more complex 3-D spherical case.

Shebalin, John V.↗
NASA NTRS1991

Exact hierarchical clustering in one dimension

The present adhesion model-based one-dimensional simulations of gravitational clustering have yielded bound-object catalogs applicable in tests of analytical approaches to cosmological structure formation. Attention is given to Press-Schechter (1974) type functions, as well as to their density peak-theory modifications and the two-point correlation function estimated from peak theory. The extent to which individual collapsed-object locations can be predicted by linear theory is significant only for objects of near-characteristic nonlinear mass.

Williams, B. G.↗
NASA NTRS2021

A Low-Memory Spectral-Correlation Analyzer for Digital QAM-SRRC Waveforms

Cyclostationary signal processing (CSP) provides the ability to estimate received waveforms' statistical features blindly. Quadrature amplitude modulated (QAM) waveforms, when filtered by the square-root-raised cosine (SRRC) pulse shape function, have cyclic features that CSP can exploit to detect waveform parameters such as symbol rate (SR) and center frequency (CF). The estimation of these SR-CF pairs enables a cognitive radio (CR) to perform spectrum sensing techniques such as spectrum sharing and interference mitigation. Here, we investigate a field-programmable gate array (FPGA) application of a blind symbol rate-center frequency estimator. First, this study provides a background on the theory behind the cyclic spectral density function (CSD), spectral correlation analyzers (SCA), and spectrum sensing. Following this is a discussion on the motivation for CubeSat spectrum sensing. An SCA implementation for low-memory devices, such as FPGA-based CubeSat, is then describes. The paper concludes by reporting the performance characteristics of the newly developed streaming-based SCA.

FPGA↗
NASA NTRS1990

The pdf approach to turbulent flow

This paper provides a detailed discussion of the theory and application of probability density function (pdf) methods, which provide a complete statistical description of turbulent flow fields at a single point or a finite number of points. The basic laws governing the flow of Newtonian fluids are set up in the Eulerian and the Lagrangian frame, and the exact and linear equations for the characteristic functionals in those frames are discussed. Pdf equations in both frames are derived as Fourier transforms of the equations of the characteristic functions. Possible formulations for the nonclosed terms in the pdf equation are discussed, their properties are assessed, and closure modes for the molecular-transport and the fluctuating pressure-gradient terms are reviewed. The application of pdf methods to turbulent combustion flows, supersonic flows, and the interaction of turbulence with shock waves is discussed.

Kollmann, W.↗
NASA NTRS1991

Center for Modeling of Turbulence and Transition (CMOTT). Research briefs: 1990

Brief progress reports of the Center for Modeling of Turbulence and Transition (CMOTT) research staff from May 1990 to May 1991 are given. The objectives of the CMOTT are to develop, validate, and implement the models for turbulence and boundary layer transition in the practical engineering flows. The flows of interest are three dimensional, incompressible, and compressible flows with chemistry. The schemes being studied include the two-equation and algebraic Reynolds stress models, the full Reynolds stress (or second moment closure) models, the probability density function models, the Renormalization Group Theory (RNG) and Interaction Approximation (DIA), the Large Eddy Simulation (LES) and Direct Numerical Simulation (DNS).

Povinelli, Louis A.↗
NASA NTRS1992

Center for Modeling of Turbulence and Transition (CMOTT): Research Briefs, 1992

The progress is reported of the Center for Modeling of Turbulence and Transition (CMOTT). The main objective of the CMOTT is to develop, validate and implement the turbulence and transition models for practical engineering flows. The flows of interest are three-dimensional, incompressible and compressible flows with chemical reaction. The research covers two-equation (e.g., k-e) and algebraic Reynolds-stress models, second moment closure models, probability density function (pdf) models, Renormalization Group Theory (RNG), Large Eddy Simulation (LES) and Direct Numerical Simulation (DNS).

Liou, William W.↗
NASA NTRS1994

Center for modeling of turbulence and transition: Research briefs, 1993

This research brief contains the progress reports of the research staff of the Center for Modeling of Turbulence and Transition (CMOTT) from June 1992 to July 1993. It is also an annual report to the Institute for Computational Mechanics in Propulsion located at Ohio Aerospace Institute and NASA Lewis Research Center. The main objectives of the research activities at CMOTT are to develop, validate, and implement turbulence and transition models for flows of interest in propulsion systems. Currently, our research covers eddy viscosity one- and two-equation models, Reynolds-stress algebraic equation models, Reynolds-stress transport equation models, nonequilibrium multiple-scale models, bypass transition models, joint scalar probability density function models, and Renormalization Group Theory and Direct Interaction Approximation methods. Some numerical simulations (LES and DNS) have also been carried out to support the development of turbulence modeling. Last year was CMOTT's third year in operation. During this period, in addition to the above mentioned research, CMOTT has also hosted the following programs: an eighteen-hour short course on 'Turbulence--Fundamentals and Computational Modeling (Part I)' given by CMOTT at the NASA Lewis Research Center; a productive summer visitor research program that has generated many encouraging results; collaborative programs with industry customers to help improve their turbulent flow calculations for propulsion system designs; a biweekly CMOTT seminar series with speakers from within and without the NASA Lewis Research Center including foreign speakers. In addition, CMOTT members have been actively involved in the national and international turbulence research activities. The current CMOTT roster and organization are listed in Appendix A. Listed in Appendix B are the abstracts of the biweekly CMOTT seminar. Appendix C lists the papers contributed by CMOTT members.

Liou, William W.↗
NASA NTRS1974

Temperature dependence of emission measure in solar X-ray plasmas. 1: Non-flaring active regions

X-ray and ultraviolet line emission from hot, optically thin material forming coronal active regions on the sun may be described in terms of an emission measure distribution function, Phi (T). A relationship is developed between line flux and Phi (T), a theory which assumes that the electron density is a single-valued function of temperature. The sources of error involved in deriving Phi (T) from a set of line fluxes are examined in some detail. These include errors in atomic data (collisional excitation rates, assessment of other mechanisms for populating excited states of transitions, element abundances, ion concentrations, oscillator strengths) and errors in observed line fluxes arising from poorly - known instrumental responses. Two previous analyses are discussed in which Phi (T) for a non-flaring active region is derived. A least squares method of Batstone uses X-ray data of low statistical significance, a fact which appears to influence the results considerably. Two methods for finding Phi (T) ab initio are developed. The coefficients are evaluated by least squares. These two methods should have application not only to active-region plasmas, but also to hot, flare-produced plasmas.

Phillips, K. J. H.↗
NASA NTRS1991

New method for estimating low-earth-orbit collision probabilities

An unconventional but general method is described for estimating the probability of collision between an earth-orbiting spacecraft and orbital debris. This method uses a Monte Caralo simulation of the orbital motion of the target spacecraft and each discrete debris object to generate an empirical set of distances, each distance representing the separation between the spacecraft and the nearest debris object at random times. Using concepts from the asymptotic theory of extreme order statistics, an analytical density function is fitted to this set of minimum distances. From this function, it is possible to generate realistic collision estimates for the spacecraft.

Vedder, John D.↗