SEARCH · Search NASA

Results for “density functional calculation”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 199 records · Page 11

All sources NASA NTRS DOE OSTI

NASA NTRS1974

Interstellar carbon I lines in zeta Ophiuchi

With two f-values of C I lines obtained from the spectra of zeta Pup and gamma(2) Vel, it is shown that the interstellar C I spectrum in zeta Oph obeys an optical-depth relation similar to that for Na I, and the relative strengths of 19 multiplets are determined from this relation. The dominant processes which excite neutral carbon are used to calculate populations of the fine-structure levels as functions of the density of H nuclei and the temperature, and evidence is found that the C I lines are formed in the dense cloud in front of zeta Oph at a heliocentric velocity of -14.4 km/s. It is noted that the observed column-density ratios of the neutral carbon fine-structure levels lead to a total H nuclei density of about 220 to 660 per cu cm, while the electron density and observed C(+) abundance indicate a value of 10,000 per cu cm, with a 0.05 pc thick gas layer.

De Boer, K. S.↗

NASA NTRS1978

Solid-liquid phase transition in argon

Starting from the Lennard-Jones interatomic potential, a modified cell theory has been used to describe the solid-liquid phase transition in argon. The cell-size variations may be evaluated by a self-consistent condition. With the inclusion of cell-size variations, the transition temperature, the solid and liquid densities, and the liquid-phase radial-distribution functions have been calculated. These ab initio results are in satisfactory agreement with molecular-dynamics calculations as well as experimental data on argon.

Tsang, T.↗

NASA NTRS1982

The elasticity problem for a thick-walled cylinder containing a circumferential crack

The elasticity problem for a long hollow circular cylinder containing an axisymmetric circumferential crack subjected to general nonaxisymmetric external loads is considered. The problem is formulated in terms of a system of singular integral equations with the Fourier coefficients of the derivative of the crack surface displacement as density functions. The stress intensity factors and the crack opening displacement are calculated for a cylinder under uniform tension, bending by end couples, and self-equilibrating residual stresses.

Nied, H. F.↗

NASA NTRS1981

Theory of dense hydrogen

Equations of state for molecular and metallic hydrogen are calculated in an accurate and comparable manner by using the density-functional method applied to static lattices. By isolating the electronic energies in this way, attention can be drawn to the relative importance of the protonic degrees of freedom. From the equation-of-state results it can be concluded that a remnant molecular pairing is preferred in a band-overlap metallic state, complete dissociation occurring only at very high densities. An accurate determination of the pressure needed to achieve complete dissociation is shown to require a self-consistent treatment of electron and proton degrees of freedom.

Chakravarty, S.↗

NASA NTRS1983

The elasticity problem for a thick-walled cylinder containing a circumferential crack

Nied, H. F.↗

NASA NTRS1987

Experimental and analytic studies of the triggered lightning environment of the F106B

The triggered lightning environment of the F106B aircraft is investigated. Scale modeling of the F106B with a metallized model was done to measure electric field enhancement factors on the aircraft and on canonically shaped conducting objects. These are then compared to numerically determined quantities. Detailed numerical modeling is done of the development of the triggered lightning channel. This is done using nonlinear air chemistry models to model a variety of physical phenomena which occur in a triggered lightning event. The effect of a triggered lightning strike on internal wires in the F106B is investigated using finite difference models and transmission line models to calculate the electromagnetic coupling of lightning currents through seams and joints of the aircraft to internal cables. Time domain waveforms are computed and compared to measured waveforms. The effect of thunderstorm particles on the initial triggering of a lightning strike is investigated. The electric field levels needed to cause air breakdown in the presence and absence of thunderstorm particles are calculated. This is done as a function of the size, shape, and density of the particles.

Rudolph, Terence↗

NASA NTRS1991

Disordering and H-embrittlement of Pb(110) surface using embedded atom method and molecular dynamics

The dynamics and structure of the crystal melt interface are of great importance in crystal growth, melting, and other properties of the solid-liquid interface. The Embedded Atom Method (EAM), a semiempirical method developed by Daw and Baskes for determining the energetics of atoms in a bulk environment, is a useful method in the computer simulation. The EAM functions of PB in conjunction with the MD code are employed to study melting and disordering of the Pb(100) surface. The EAM functions are fitted to the bulk experimental data at zero temperature, and it is not clear if it will behave correctly at higher temperatures. In fact, it is shown that use of a similar type of potential at higher temperatures might result in a negative coefficient of thermal expansion. The primary purpose here is to perform MD simulation combined with the EAM functions of PB to study melting of the Pb(100) surface. This provides an accurate test of the EAM functions at higher temperatures. In particular, we calculate the two dimensional structure factor, the two dimensional distribution function, and density profile as a function of temperature up to the melting point of lead.

Karimi, Majid↗

NASA NTRS1989

Nonlinear triggered lightning models for use in finite difference calculations

Two nonlinear triggered lightning models have been developed for use in finite difference calculations. Both are based on three species of air chemistry physics and couple nonlinearly calculated air conductivity to Maxwell's equations. The first model is suitable for use in three-dimensional modeling and has been applied to the analysis of triggered lightning on the NASA F106B Thunderstorm Research Aircraft. The model calculates number densities of positive ions, negative ions, and electrons as a function of time and space through continuity equations, including convective derivative terms. The set of equations is closed by using experimentally determined mobilities, and the mobilities are also used to determine the air conductivity. Results from the model's application to the F106B are shown. The second model is two-dimensional and incorporates an enhanced air chemistry formulation. Momentum conservation equations replace the mobility assumption of the first model. Energy conservation equations for neutrals, heavy ions, and electrons are also used. Energy transfer into molecular vibrational modes is accounted for. The purpose for the enhanced model is to include the effects of temperature into the air breakdown, a necessary step if the model is to simulate more than the very earliest stages of breakdown. Therefore, the model also incorporates a temperature-dependent electron avalanche rate. Results from the model's application to breakdown around a conducting ellipsoid placed in an electric field are shown.

Rudolph, Terence↗

NASA NTRS1963

DIRECT MEASUREMENTS OF HELIUM AND HYDROGEN ION CONCENTRATION AND TOTAL ION DENSITY TO AN ALTITUDE OF 940 KILOMETERS

Helium and hydrogen ions, used to calculate atmospheric temperature, ion mass and ion concentration as functions of altitude

IONOSPHERIC ION DENSITY↗

NASA NTRS2005

Dynamic Harris current sheet thickness from Cluster current density and plasma measurements

We use the first accurate measurements of current densities in the plasma sheet to calculate the half-thickness and position of the current sheet as a function of time. Our technique assumes a Harris current sheet model, which is parameterized by lobe magnetic field B(o), current sheet half-thickness h, and current sheet position z(sub o). Cluster measurements of magnetic field, current density, and plasma pressure are used to infer the three parameters as a function of time. We find that most long timescale (6-12 hours) current sheet crossings observed by Cluster cannot be described by a static Harris current sheet with a single set of parameters B(sub o), h, and z(sub o). Noting the presence of high-frequency fluctuations that appear to be superimposed on lower frequency variations, we average over running 6-min intervals and use the smoothed data to infer the parameters h(t) and z(sub o)(t), constrained by the pressure balance lobe magnetic field B(sub o)(t). Whereas this approach has been used in previous studies, the spatial gnuhen& now provided by the Cluster magnetometers were unavailable or not well constrained in earlier studies. We place the calculated hdf&cknessa in a magnetospheric context by examining the change in thickness with substorm phase for three case study events and 21 events in a superposed epoch analysis. We find that the inferred half-thickness in many cases reflects the nominal changes experienced by the plasma sheet during substorms (i.e., thinning during growth phase, thickening following substorm onset). We conclude with an analysis of the relative contribution of (Delta)B(sub z)/(Delta)X to the cross-tail current density during substorms. We find that (Delta)B(sub z)/(Delta)X can contribute a significant portion of the cross-tail c m n t around substorm onset.

Thompson, S. M.↗

NASA NTRS2014

Verification of Loop Diagnostics

Many different techniques have been used to characterize the plasma in the solar corona: density-sensitive spectral line ratios are used to infer the density, the evolution of coronal structures in different passbands is used to infer the temperature evolution, and the simultaneous intensities measured in multiple passbands are used to determine the emission measure. All these analysis techniques assume that the intensity of the structures can be isolated through background subtraction. In this paper, we use simulated observations from a 3D hydrodynamic simulation of a coronal active region to verify these diagnostics. The density and temperature from the simulation are used to generate images in several passbands and spectral lines. We identify loop structures in the simulated images and calculate the loop background. We then determine the density, temperature and emission measure distribution as a function of time from the observations and compare with the true temperature and density of the loop. We find that the overall characteristics of the temperature, density, and emission measure are recovered by the analysis methods, but the details of the true temperature and density are not. For instance, the emission measure curves calculated from the simulated observations are much broader than the true emission measure distribution, though the average temperature evolution is similar. These differences are due, in part, to inadequate background subtraction, but also indicate a limitation of the analysis methods.

Winebarger, A.↗

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 NTRS1976

Metal interfaces - Adhesive energies and electronic barriers

We report a fully self-consistent calculation of the electron number density, barrier height and adhesive energy as a function of separation in an aluminum-aluminum (100) contact. The local density approximation is used for exchange and correlation. The electron number density and barrier heights are strong functions of the separation. The range of strong chemical bonding is about 0.2 nm.

Ferrante, J.↗

NASA NTRS1986

Propagation of electromagnetic waves in a turbulent medium

Theoretical modeling of the wealth of experimental data on propagation of electromagnetic radiation through turbulent media has centered on the use of the Heisenberg-Kolmogorov (HK) model, which is, however, valid only for medium to small sized eddies. Ad hoc modifications of the HK model to encompass the large-scale region of the eddy spectrum have been widely used, but a sound physical basis has been lacking. A model for large-scale turbulence that was recently proposed is applied to the above problem. The spectral density of the temperature field is derived and used to calculate the structure function of the index of refraction N. The result is compared with available data, yielding a reasonably good fit. The variance of N is also in accord with the data. The model is also applied to propagation effects. The phase structure function, covariance of the log amplitude, and variance of the log intensity are calculated. The calculated phase structure function is in excellent agreement with available data.

Canuto, V. M.↗

NASA NTRS1992

Rayleigh-Brillouin scattering to determine one-dimensional temperature and number density profiles of a gas flow field

Rayleigh-Brillouin spectra for heated nitrogen gas were measured by imaging the output of a Fabry-Perot interferometer onto a CCD array. The spectra were compared with the theoretical 6-moment model of Rayleigh-Brillouin scattering convolved with the Fabry-Perot instrument function. Estimates of the temperature and a dimensionless parameter proportional to the number density of the gas as functions of position in the laser beam were calculated by least-squares deviation fits between theory and experiment.

Lock, James A.↗

NASA NTRS1994

Structure of steady state accretion shocks with several cooling functions: Closed integral-form solution

We present, for the first time, a closed integral-form solution to the accretion shock structures for the case where the cooling is due to optically thin bremsstrahlung emission and a series of power-law cooling functions of density and temperature. Our results can provide useful checks on numerical calculations and simple accurate estimates for valuable parameters such as the shock height. For the case where the cooling rate j = (2/3)Arho(exp 2)(P/rho)(exp 1/2)(1 + epsilon (sub s)(P/P(sub s)(exp alpha)(rho(sub s)/rho)(exp beta)), we find that a substantial amount of the accretion energy is released at the base of the accretion shock in the form of bremsstrahlung radiation. This implies that for a cyclotron-dominated shock (qualitatively given by alpha = 2.0, beta = 3.85, and epsilon(sub s) is much greater than 1), bremsstrahlung cooling still plays a crucial role in determining the shock structure. Our results are shown to be consistent with detailed numerical calculations.

Wu, Kinwah↗

NASA NTRSDate not supplied

Evaluation of the Maximum Soluble Water Recovery from Pretreated Urine Brines in Low Earth Orbit

The Urine Processor Assembly (UPA) on the International Space Station recovers water from pretreated urine by thin-film, vacuum compression distillation (VCD). A number of iterative improvements to the distiller assembly (DA) have enabled increases in on-orbit water recovery and improved distillate water quality at on-orbit recoveries up to 87% by volume relative to the volume of pretreated urine. The phosphoric acid-based pretreatment formulation has enabled these higher recoveries on-orbit since May of 2016. Application of simple empirical chemistry models have allowed water recovery of sulfuric-acid pretreated urine from the Russian Orbiting segment to be distilled with phosphoric acid pretreated urine from the U.S. Orbiting Segment. Returned liquid brine from brine filters in the UPA brine loop have enabled empirical measurement of gypsum solubility as a function of recovery, conductivity, or mass density in the real brines of ISS. Calculations of maximum soluble recovery, MSR, are based on preventing the precipitation of gypsum, which is the first mineral to precipitate for both types of pretreated urine. A statistical urine model of urine composition provides an estimate of worst-case urine from a crew of three during one year of operations on ISS. The MSR is defined based on the worst-case concentrations of urinary calcium and urinary sulfate that are pretreated, pooled, and distilled. The potential to increase water recoveries above 87% without gypsum precipitation are evaluated. The potential benefits and costs of the addition of a conductivity sensor or a Coriolis mass flow meter to the brine loop are evaluated.

Dean L Muirhead↗

NASA NTRS2005

Generalized Maximum Entropy

A long standing mystery in using Maximum Entropy (MaxEnt) is how to deal with constraints whose values are uncertain. This situation arises when constraint values are estimated from data, because of finite sample sizes. One approach to this problem, advocated by E.T. Jaynes [1], is to ignore this uncertainty, and treat the empirically observed values as exact. We refer to this as the classic MaxEnt approach. Classic MaxEnt gives point probabilities (subject to the given constraints), rather than probability densities. We develop an alternative approach that assumes that the uncertain constraint values are represented by a probability density {e.g: a Gaussian), and this uncertainty yields a MaxEnt posterior probability density. That is, the classic MaxEnt point probabilities are regarded as a multidimensional function of the given constraint values, and uncertainty on these values is transmitted through the MaxEnt function to give uncertainty over the MaXEnt probabilities. We illustrate this approach by explicitly calculating the generalized MaxEnt density for a simple but common case, then show how this can be extended numerically to the general case. This paper expands the generalized MaxEnt concept introduced in a previous paper [3].

Cheeseman, Peter↗