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Results for “energy density functional”

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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All sourcesNASA NTRSDOE OSTI
NASA NTRS1990

Nonlinear viscoelastic response of highly filled elastomers under multiaxial finite deformation

A biaxial tester was used to obtain precise biaxial stress responses of highly filled, high strain capability elastomers. Stress-relaxation experiments show that the time-dependent part of the relaxation response can be reasonably approximated by a function which is strain and biaxiality independent. Thus, isochronal data from the stress-relaxation curves can be used to determine the stored energy density function. The complex behavior of the elastomers under biaxial deformation may be caused by dewetting.

Peng, Steven T. J.↗
NASA NTRS1990

Computing Deformations Of Rubbery Materials

Better use made of experimental data in finite-element computations. New formulation of constitutive equations of rubbery, nonlinearly elastic material enables finite-element analysis of boundary-value stress-and-strain problems involving arbitrary shapes and loads. In development of formulation, principal stretches used as arguments of strain-energy-density function.

Peng, Steven T. J.↗
NASA NTRS2000

On the Modeling of Shells in Multibody Dynamics

Energy preserving/decaying schemes are presented for the simulation of the nonlinear multibody systems involving shell components. The proposed schemes are designed to meet four specific requirements: unconditional nonlinear stability of the scheme, a rigorous treatment of both geometric and material nonlinearities, exact satisfaction of the constraints, and the presence of high frequency numerical dissipation. The kinematic nonlinearities associated with arbitrarily large displacements and rotations of shells are treated in a rigorous manner, and the material nonlinearities can be handled when the, constitutive laws stem from the existence of a strain energy density function. The efficiency and robustness of the proposed approach is illustrated with specific numerical examples that also demonstrate the need for integration schemes possessing high frequency numerical dissipation.

Bauchau, Olivier A.↗
NASA NTRS1995

Using Density Functional Theory (DFT) for the Calculation of Atomization Energies

The calculation of atomization energies using density functional theory (DFT), using the B3LYP hybrid functional, is reported. The sensitivity of the atomization energy to basis set is studied and compared with the coupled cluster singles and doubles approach with a perturbational estimate of the triples (CCSD(T)). Merging the B3LYP results with the G2(MP2) approach is also considered. It is found that replacing the geometry optimization and calculation of the zero-point energy by the analogous quantities computed using the B3LYP approach reduces the maximum error in the G2(MP2) approach. In addition to the 55 G2 atomization energies, some results for transition metal containing systems will also be presented.

Bauschlicher, Charles W., Jr.↗
NASA NTRS2026

Diffusion Quantum Monte Carlo Calculation of the Austenite and Martensite Phases of NiTi

NiTi is a promising material for smart and active technologies due to its exhibition of the shape memory effect, superelasticity, and biocompatibility. The shape memory effect is tied to the reversible transition between the austenite and martensite phases. A major research direction is to alloy NiTi with Zr, Hf, Pd, Pt, etc., in order to tune the martensitic transition temperature (MTT). Modeling the MTT from first principles is challenging because the lattice dynamics is complicated by anharmonicity and various low-energy structures. Using density functional theory, the energy difference between the austenite and martensite phases of NiTi varies by up to 100 meV/atom depending on the choice of density functional, which is of the same order of the energy difference itself. Consequently, free energy calculations with different functionals can result in estimates of the MTT that vary by several hundred K. Using diffusion quantum Monte Carlo, we calculated the energy difference between the B2 and B19' structures of NiTi to be 70.9 +- 2.5 meV/atom.

Kevin K Ly↗
NASA NTRS1991

The number counts and infrared backgrounds from infrared-bright galaxies

Extragalactic number counts and diffuse backgrounds at 25, 60, and 100 microns are predicted using new luminosity functions and improved spectral-energy distribution density functions derived from IRAS observations of nearby galaxies. Galaxies at redshifts z less than 3 that are like those in the local universe should produce a minimum diffuse background of 0.0085, 0.038, and 0.13 MJy/sr at 25, 60, and 100 microns, respectively. Models with significant luminosity evolution predict backgrounds about a factor of 4 greater than this minimum.

Hacking, P. B.↗
NASA NTRSDate not supplied

A materials-informatics based study of solid electrolytes and protective coatings for Li batteries

All-solid-state batteries with Li metal anode can address the safety issues surrounding traditional Li-ion batteries as well as the demand for higher energy densities. However, the development of solid electrolytes and protective coatings simultaneously possessing high ionic conductivity and wide electrochemical stability has proven to be a challenge. Here, we present a data-driven approach to explore the Li compound space for promising solid electrolytes and coatings. This is accomplished through the generation of a large database of battery-related materials properties of Li compounds by computing Li+ migration barriers using bond-valence-based pair potentials, and stability windows using density functional theory energies. Using this database, we implement machine learning models that can accurately predict migration barriers and electrochemical stability windows for any new Li compound. Through feature engineering, we ensure that our models are both accurate and interpretable. We perform feature importance analysis on our models to highlight materials properties that can be tuned for future design of coatings/electrolytes. Our database and informatics approach provide a valuable tool for the rapid discovery of new solid-state battery chemistries.

Solid state batteries↗
NASA NTRS1973

Diagnostics of sources of disturbances and distribution of vibrations over the width of a tape in tape-feed mechanisms

Disturbances created by certain assemblies and components of tape-feed mechanisms (TFM) and acting on a moving magnetic tape are studied. The method, based on elements of digital logic, is established by stress-strain diagrams of the longitudinal deformations and vibrations across the width of a magnetic tape. Experimental studies were carried out for determination of the functional relationships of longitudinal deformations in a section of magnetic tape to the magnitude of roller play, tension vibrations rate of movement, and elasticity of magnetic tapes. A block diagram of the measurements is shown. Appropriate digital computer algorithms and programs were proposed for statistical analysis of the data obtained. Estimates of the mathematical expectation, dispersion, intercorrelation function, energy spectral density, and distribution pattern of the random process values were calculated.

Kenstavichyus, A. B. B.↗
NASA NTRS1986

Working group report on beam plasmas, electronic propulsion, and active experiments using beams

The JPL Workshop addressed a number of plasma issues that bear on advanced spaceborne technology for the years 2000 and beyond. Primary interest was on the permanently manned space station with a focus on identifying environmentally related issues requiring early clarification by spaceborne plasma experimentation. The Beams Working Group focused on environmentally related threats that platform operations could have on the conduct and integrity of spaceborne beam experiments and vice versa. Considerations were to include particle beams and plumes. For purposes of definition it was agreed that the term particle beams described a directed flow of charged or neutral particles allowing single-particle trajectories to represent the characteristics of the beam and its propagation. On the other hand, the word plume was adopted to describe a multidimensional flow (or expansion) of a plasma or neutral gas cloud. Within the framework of these definitions, experiment categories included: (1) Neutral- and charged-particle beam propagation, with considerations extending to high powers and currents. (2) Evolution and dynamics of naturally occurring and man-made plasma and neutral gas clouds. In both categories, scientific interest focused on interactions with the ambient geoplasma and the evolution of particle densities, energy distribution functions, waves, and fields.

Dawson, J. M.↗
NASA NTRS1978

Power density in direct nuclear-pumped He-3 lasers

The interaction of neutron beams with He-3 gas is of interest for nuclear pumped lasers. The effects of spectral dependence of the neutron beam, neutron attenuation in the gas-filled laser tube, and transport of the charged-particle He-3(n, p)He-3 reaction products are treated in detail. An expression for the energy density as a function of position within the tube, tube radius, operating pressure, and neutron fluence is given. The maximum energy density within the optical cavity is achieved when the tube radius is 3.26/P where P (atm) is the operating pressure. The variation of radius by 50% above and below optimum will change the energy density at most by 10%, although performance degrades quickly for radii outside this range. If the optimum tube radius is used for each operating pressure, then the power density on the centerline (kW/cu cm) is given as 9.3 x 10 to the -18th power times the operating pressure times flux in a thermal neutron environment of flux (n/sq cm sec).

Wilson, J. W.↗
NASA NTRS1987

Simplified curve fits for the transport properties of equilibrium air

New, improved curve fits for the transport properties of equilibruim air have been developed. The curve fits are for viscosity and Prandtl number as functions of temperature and density, and viscosity and thermal conductivity as functions of internal energy and density. The curve fits were constructed using grabau-type transition functions to model the tranport properties of Peng and Pindroh. The resulting curve fits are sufficiently accurate and self-contained so that they can be readily incorporated into new or existing computational fluid dynamics codes. The range of validity of the new curve fits are temperatures up to 15,000 K densities from 10 to the -5 to 10 amagats (rho/rho sub o).

Srinivasan, S.↗
NASA NTRS1979

The effect of energetically produced O2/+/ on the ion temperatures of the Martian thermosphere

The heating rates and ion temperatures of the Martian thermosphere resulting from the thermalization of the energetic O2(+) ions produced by the reactions of the solar ionization products CO2(+) and O(+) with neutral particles are calculated and the effects of small magnetic fields on the ion thermal balance are investigated. The energy transfer and transport of energetic ions is modelled by solving the continuity equation for the ions over a series of finite energy cells yielding the equilibrium densities as a function of energy and altitude. Particles which are able to proceed upwards without collisions are dealt with separately from the continuity equation. It is shown that the thermalization of the energetic O2(+) ions can greatly increase ion temperatures above 200 km compared to those calculated for only ambient electron heating. Current solar wind interaction models predict that small horizontal magnetic fields act to restrict the ion thermal conductivity and to increase upper altitude ion temperatures. The combined effects of these processes provide a partial agreement with measurements made by Viking 1.

Rohrbaugh, R. P.↗
NASA NTRS1977

Momentum and energy transport by waves in the solar atmosphere and solar wind

The fluid equations for the solar wind are presented in a form which includes the momentum and energy flux of waves in a general and consistent way. The concept of conservation of wave action is introduced and is used to derive expressions for the wave energy density as a function of heliocentric distance. The explicit form of the terms due to waves in both the momentum and energy equations are given for radially propagating acoustic, Alfven, and fast mode waves. The effect of waves as a source of momentum is explored by examining the critical points of the momentum equation for isothermal spherically symmetric flow. We find that the principal effect of waves on the solutions is to bring the critical point closer to the sun's surface and to increase the Mach number at the critical point. When a simple model of dissipation is included for acoustic waves, in some cases there are multiple critical points.

Jacques, S. A.↗
NASA NTRS1977

Elastic wave propagation in a highly scattering medium - A diffusion approach

The propagation of elastic waves in the moon, where the first seismograms were characterized by the presence of a long coda attributed to strongly scattered waves, is modeled with the aid of the time-dependent equation of radiative transfer. The average energy density as a function of time and space is described by the diffusion equation with linear dissipation on the assumption that all the energy present has been scattered many times and the time and distance scales of the problem are long compared to the scales of the scattering process. Ultrasonic experiments in the laboratory confirm the applicability of the formalism.

Dainty, A. M.↗
NASA NTRS2006

Intergalactic Photon Spectra from the Far-IR to the UV Lyman Limit for 0 < z < 6 and the Optical Depth of the Universe to High-Energy Gamma Rays

We calculate the intergalactic photon density as a function of both energy and redshift for 0<z<6 for photon energies from.003 eV to the Lyman limit cutoff at 13.6 eV in a (Omega)CDM universe with (Omega)(Lambda)=0.7 and (Omega)m=0.3. The basic features of our backward-evolution model for galaxies were developed in earlier papers by Malkan & Stecker. With a few improvements, we find that this evolutionary model gives predictions of new deep number counts from Spitzer, as well as a calculation of the spectral energy distribution of the diffuse infrared background, which are in good agreement with the data. We then use our calculated intergalactic photon densities to extend previous work on the absorption of high-energy Gamma-rays in intergalactic space owing to interactions with low-energy photons and the 2.7 K cosmic microwave background radiation. We calculate the optical depth of the universe, Tau , for Gamma-rays having energies from 4 GeV to 100 TeV emitted by sources at redshifts from 0 to 5. We also give an analytic fit with numerical coefficients for approximating (E(Gamma), z). As an example of the application of our results, we calculate the absorbed spectrum of the blazar PKS 2155-304 at z=0.117 and compare it with the spectrum observed by the HESS air Cerenkov Gamma-ray telescope array.

Stecker, F. W.↗
NASA NTRS2000

Mass Spectrometric and Langmuir Probe Measurements in Inductively Coupled Plasmas in Ar, CHF3/Ar and CHF3/Ar/O2 Mixtures

Absolute fluxes and energy distributions of ions in inductively coupled plasmas of Ar, CHF3/Ar, and CHF3/Ar/O2 have been measured. These plasmas were generated in a Gaseous Electronics Conference (GEC) cell modified for inductive coupling at pressures 10-50 mTorr and 100-300 W of 13.56 MHz radio frequency (RF) power in various feedgas mixtures. In pure Ar plasmas, the Ar(+) flux increases linearly with pressure as well as RF-power. Total ion flux in CHF3 mixtures decreases with increase in pressure and also CHF3 concentration. Relative ion fluxes observed in the present studies are analyzed with the help of available cross sections for electron impact ionization and charge-exchange ion-molecule reactions. Measurements of plasma potential, electron and ion number densities, electron energy distribution function, and mean electron energy have also been made in the center of the plasma with a RF compensated Langmuir probe. Plasma potential values are compared with the mean ion energies determined from the measured ion energy distributions and are consistent. Electron temperature, plasma potential, and mean ion energy vary inversely with pressure, but increase with CHF3 content in the mixture.

Kim, J. S.↗