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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.

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At least 217 records · Page 12
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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↗
NASA NTRS1993

Modeling of turbulent supersonic H2-air combustion with a multivariate beta PDF

Recent calculations of turbulent supersonic reacting shear flows using an assumed multivariate beta PDF (probability density function) resulted in reduced production rates and a delay in the onset of combustion. This result is not consistent with available measurements. The present research explores two possible reasons for this behavior: use of PDF's that do not yield Favre averaged quantities, and the gradient diffusion assumption. A new multivariate beta PDF involving species densities is introduced which makes it possible to compute Favre averaged mass fractions. However, using this PDF did not improve comparisons with experiment. A countergradient diffusion model is then introduced. Preliminary calculations suggest this to be the cause of the discrepancy.

Baurle, R. A.↗
NASA NTRS1994

Computing unsteady shock waves for aeroacoustic applications

The computation of unsteady shock waves, which contribute significantly to noise generation in supersonic jet flows, is investigated. The paper focuses on the difficulties of computing slowly moving shock waves. Numerical error is found to manifest itself principally as a spurious entropy wave. Calculations presented are performed using a third-order essentially nonoscillatory scheme. The effect of stencil biasing parameters and of two versions of numerical flux formulas on the magnitude of spurious entropy are investigated. The level of numerical error introduced in the calculation is quantified as a function of shock pressure ratio, shock speed, Courant number, and mesh density. The spurious entropy relative to the entropy jump across a static shock decreases with increasing shock strength and shock velocity relative to the grid, but is insensitive to Courant number. The structure of the spurious entropy wave is affected by the choice of flux formulas and algorithm biasing parameters. The effect of the spurious numerical waves on the calculation of sound amplification by a shock wave is investigated. For this class of problem, the acoustic pressure waves are relatively unaffected by the spurious numerical phenomena.

Meadows, Kristine R.↗
NASA NTRS1994

Computing unsteady shock waves for aeroacoustic applications

The computation of unsteady shock waves, which contribute significantly to noise generation in supersonic jet flows, is investigated. This paper focuses on the difficulties of computing slowly moving shock waves. Numerical error is found to manifest itself principally as a spurious entropy wave. Calculations presented are performed using a third order essentially nonoscillatory scheme. The effect of stencil biasing parameters and of two versions of numerical flux formulas on the magnitude of spurious entropy are investigated. The level of numerical error introduced in the calculation in quantified as a function of shock pressure ratio, shock speed, Courant number, and mesh density. The spurious entropy relative to the entropy jump across a static shock decreases with increasing shock strength and shock velocity relative to the grid, but is insensitive to Courant number. The structure of the spurious entropy wave is affected by the choice of flux formulas and algorithm biasing parameters. The effect of the spurious numerical waves on the calculation of sound amplification by a shock wave is investigated. For this class of problem, the acoustic pressure waves are relatively unaffected by the spurious numerical phenomena.

Meadows,, Kristine r.↗
NASA NTRS1977

Proportionality between Doppler noise and integrated signal path electron density validated by differenced S-X range

Observations of Viking differenced S-band/X-band (S-X) range are shown to correlate strongly with Viking Doppler noise. A ratio of proportionality between downlink S-band plasma-induced range error and two-way Doppler noise is calculated. A new parameter (similar to the parameter epsilon which defines the ratio of local electron density fluctuations to mean electron density) is defined as a function of observed data sample interval (Tau) where the time-scale of the observations is 15 Tau. This parameter is interpreted to yield the ratio of net observed phase (or electron density) fluctuations to integrated electron density (in RMS meters/meter). Using this parameter and the thin phase-changing screen approximation, a value for the scale size L is calculated. To be consistent with Doppler noise observations, it is seen necessary for L to be proportional to closest approach distance a, and a strong function of the observed data sample interval, and hence the time-scale of the observations.

Berman, A. L.↗
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 NTRS1976

A simple approach to metal hydride alloy optimization

Hildebrand-Scott (1950) solubility parameters can be obtained for metals and alloys by calculating the cohesive energy density (CED), equal to the square of the solubility parameter, and a function of the heat of sublimation and the atomic volume. It is suggested that the solubility parameter permits estimation of the hydrogen storage capacity of an alloy and that alloys with a solubility parameter approximately equal to the parameter for hydrogen will have greater hydrogen storage capacity than other alloys. Equilibrium pressure - temperature relationships for some metal hydrides are presented in conjunction with the calculated solubility parameter and correlated with characteristics which would be useful in hydrogen-powered vehicles. Alloy properties which increase the amount of nonstoichiometric reversible hydrogen absorption are discussed.

Lawson, D. D.↗
NASA NTRS1997

Evolution of Structure in the Intergalactic Medium and the Nature of the LY-Alpha Forest

We have performed a detailed statistical study of the evolution of structure in a photoionized intergalactic medium (IGM) using analytical simulations to extend the calculation into the mildly nonlinear density regime found to prevail at z = 3. Our work is based on a simple fundamental conjecture: that the probability distribution function of the density of baryonic diffuse matter in the universe is described by a lognormal (LN) random field. The LN distribution has several attractive features and follows plausibly from the assumption of initial linear Gaussian density and velocity fluctuations at arbitrarily early times. Starting with a suitably normalized power spectrum of primordial fluctuations in a universe dominated by cold dark matter (CDM), we compute the behavior of the baryonic matter, which moves slowly toward minima in the dark matter potential on scales larger than the Jeans length. We have computed two models that succeed in matching observations. One is a nonstandard CDM model with OMEGA = 1, h = 0.5, and GAMMA = 0.3, and the other is a low-density flat model with a cosmological constant (LCDM), with OMEGA = 0.4, OMEGA(sub LAMBDA) = 0.6, and h = 0.65. In both models, the variance of the density distribution function grows with time, reaching unity at about z = 4, where the simulation yields spectra that closely resemble the Ly-alpha forest absorption seen in the spectra of high-z quasars. The calculations also successfully predict the observed properties of the Ly-alpha forest clouds and their evolution from z = 4 down to at least z = 2, assuming a constant intensity for the metagalactic UV background over this redshift range. However, in our model the forest is not due to discrete clouds, but rather to fluctuations in a continuous intergalactic medium. At z = 3; typical clouds with measured neutral hydrogen column densities N(sub H I) = 10(exp 13.3), 10(exp 13.5), and 10(exp 11.5) /sq cm correspond to fluctuations with mean total densities approximately 10, 1, and 0.1 times the universal mean baryon density. Perhaps surprisingly, fluctuations whose amplitudes are less than or equal to the mean density still appear as "clouds" because in our model more than 70% of the volume of the IGM at z = 3 is filled with gas at densities below the mean value.

Bi, Hongguang↗
NASA NTRS1992

Solution strategies and heat transfer calculations for three-dimensional configurations at hypersonic speeds

A procedure which reduces the memory requirements for computing the viscous flow over a modified Orbiter geometry at a hypersonic flight condition is presented. The Langley Aerothermodynamic Upwind Relaxation Algorithm (LAURA) code which incorporates a thermochemical nonequilibrium chemistry model, a finite rate catalytic wall boundary condition and wall temperature distribution based on radiation equilibrium is used in this study. In addition, the effect of choice of 'min mod' function, eigenvalue limiter and grid density on surface heating is investigated. The surface heating from a flowfield calculation at Mach number 22, altitude of 230,000 ft and 40 deg angle of attack is compared with flight data from three Orbiter flights.

Weilmuenster, K. J.↗
NASA NTRS1988

Observations of neutral circulation at mid-latitudes during the Equinox Transition Study

Measurements of ion drift velocity made by the Millstone Hill incoherent scatter radar have been used to calculate the meridional neutral wind velocity during the Sept. 17 to 24, 1984 period. Strong daytime southward neutral surges were observed during the magnetically disturbed days of September 19 and 23, in contrast to the small daytime winds obtained as expected during the magnetically quiet days. The surge on September 19 was also seen at Arecibo. In addition, two approaches have been used to calculate the meridional wind component from the radar-derived height of the F-layer electron density peak. Results confirm the wind surge, particularly when the strong electric fields measured during the disturbed days are included in the calculations. The two approaches for the F-layer peak wind calculations are applied to the radar-derived electron density peak height as a function of latitude to study the variation of the southward daytime surges with latitude.

Buonsanto, M. J.↗
NASA NTRS1990

Fanaroff-Riley I galaxies as the parent population of BL Lacertae objects. I - X-ray constraints

The hypothesis that BL Lacertae objects are a special subset of Fanaroff-Riley type I radio galaxies, namely, those dominated by beamed emission from a relativistic jet aligned with the line of sight, is examined by looking at the relative number densities. The calculation depends primarily on observed quantities, including the X-ray luminosity function of Fanaroff-Riley type I galaxies. The model predicts the X-ray luminosity function of BL Lacertae objects, the shape of the X-ray counts below currently observed fluxes, and the velocity of the X-ray emitting jet. With Fanaroff-Riley type I galaxies as the parent population the flat luminosity function, the observed X-ray number counts, and the partial redshift distribution of BL Lacertae objects can be explained.

Padovani, P.↗
NASA NTRS1993

Supersonic flow calculation using a Reynolds-stress and an eddy thermal diffusivity turbulence model

A second-order model for the velocity field and a two-equation model for the temperature field are used to calculate supersonic boundary layers assuming negligible real gas effects. The modeled equations are formulated on the basis of an incompressible assumption and then extended to supersonic flows by invoking Morkovin's hypothesis, which proposes that compressibility effects are completely accounted for by mean density variations alone. In order to calculate the near-wall flow accurately, correction functions are proposed to render the modeled equations asymptotically consistent with the behavior of the exact equations near a wall and, at the same time, display the proper dependence on the molecular Prandtl number. Thus formulated, the near-wall second order turbulence model for heat transfer is applicable to supersonic flows with different Prandtl numbers. The model is validated against flows with different Prandtl numbers and supersonic flows with free-stream Mach numbers as high as 10 and wall temperature ratios as low as 0.3. Among the flow cases considered, the momentum thickness Reynolds number varies from approximately 4,000 to approximately 21,000. Good correlation with measurements of mean velocity, temperature, and its variance is obtained. Discernible improvements in the law-of-the-wall are observed, especially in the range where the big-law applies.

Sommer, T. P.↗
NASA NTRS1998

C2 Fragmentation Energy of C60 Revisited: Theory Disagrees with Most Experiments

Following our earlier work on the subject, we have carried out density functional theory (DFT) and second-order Moller-Plesset perturbation theory (MP2) calculations of the dissociation energy of the reaction C60 yields C58 + C2 using polarized basis sets and geometries optimized with DFT methods. The present theoretical results support an electronic fragmentation energy D(sub e) around 10-11 eV in disagreement with most experimental results that place the dissociation energy D(sub o) (including zero point energy) around 7-8 eV. The plausible errors remaining in the theoretical calculations are unlikely to account for this big difference (2-4 eV).

Boese, A. Daniel↗
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 NTRS1979

The correlation function for density perturbations in an expanding universe. IV - The evolution of the correlation function

The evolution of the two-point correlation function for the large-scale distribution of galaxies in an expanding universe is studied on the assumption that the perturbation densities lie in a Gaussian distribution centered on any given mass scale. The perturbations are evolved according to the Friedmann equation, and the correlation function for the resulting distribution of perturbations at the present epoch is calculated. It is found that: (1) the computed correlation function gives a satisfactory fit to the observed function in cosmological models with a density parameter (Omega) of approximately unity, provided that a certain free parameter is suitably adjusted; (2) the power-law slope in the nonlinear regime reflects the initial fluctuation spectrum, provided that the density profile of individual perturbations declines more rapidly than the -2.4 power of distance; and (3) both positive and negative contributions to the correlation function are predicted for cosmological models with Omega less than unity.

Mcclelland, J.↗
NASA NTRS1972

The global energy budget of the thermosphere.

Experimental neutral atmospheric density and temperature profiles can be used to calculate the energy content variations of a given region as a function of time, season and location for which the data are available. Such calculations may then be compared with estimated energy inputs and losses to determine what other mechanisms may be important. In the present paper a model based on both incoherent scatter data from Arecibo, Nancay, and Jicamarca and satellite density measurements is used to derive the global distributions of thermal energy content and losses in the thermosphere. The energy sources and transport mechanisms required for global thermal balance are then discussed.

Swartz, W. E.↗
NASA NTRS1998

Interpretation of Solar Wind Ion Composition Measurements from Ulysses

The ion compositions measured in situ in the solar wind are important since the ion fractions carry information on the plasma conditions in the inner corona. The conditions in the inner corona define the properties of the solar wind plasma flow. Thus, if the ion fraction measurements can be used to unravel some of the plasma parameters in the inner corona, they will provide a valuable contribution to solving the heating and acceleration problem of the solar wind. The ion charge states in the solar wind carry information on electron temperature, electron density and ion flow speed. They are also sensitive to the shape of the electron distribution function. Through carefully modeling the solar wind and calculating the ion fractions predicted for different solar wind conditions, constraints on the electron temperature and ion flow speeds can be placed if the electron density is measured using polarization brightness measurements.

Esser, Ruth↗