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36 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Meshless discretization of the discrete-ordinates transport equation with integration based on Voronoi cells

The time-dependent, gray, linear radiation transport equation is discretized using the meshless local Petrov-Galerkin method with reproducing kernels. The integration is performed using a Voronoi tessellation, which creates a partition of unity that only depends on the position and extent of the kernels. The resolution of the integration automatically follows the particles and requires no manual adjustment. The discretization includes streamline-upwind Petrov-Galerkin stabilization to prevent oscillations and improve numerical conditioning. The angular quadrature is selectively refineable to increase angular resolution in chosen directions. The time discretization is done using backward Euler. The transport solve for each direction and the solve for the scattering source are both done using Krylov iterative methods. The results indicate first-order convergence in time and second-order convergence in space for linear reproducing kernels.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

PCAfold 2.0—Novel tools and algorithms for low-dimensional manifold assessment and optimization

We describe an update to our open-source Python package, PCAfold, designed to help researchers generate, analyze and improve low-dimensional data manifolds. In the current version, PCAfold 2.0, we introduce novel tools and algorithms for assessing and optimizing low-dimensional manifolds. This includes a method that generates a “map” of local feature sizes that can help pinpoint researchers to problematic regions on a manifold. We introduce a novel cost function that characterizes the quality of a manifold topology with a single number. We develop two algorithms for feature selection based on principal component analysis (PCA) that use the cost function as an objective function to minimize. We introduce a quantity of interest (QoI)-aware dimensionality reduction strategy where data projections are computed using an artificial neural network and are directly optimized towards representing various projection-independent and projection-dependent QoIs. We also introduce an implementation of partition of unity networks (POUnets) for efficient reconstruction of QoIs from low-dimensional manifolds based on combining neural network classification with localized polynomial regression. Our software can be broadly applicable in all domains of science and engineering that aim to reduce data dimensionality, as well as in the fundamental research on representation learning.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1993

Partitioning of Nb, Mo, Ba, Ce, Pb, Th and U between immiscible carbonate and silicate liquids: Evaluating the effects of P2O5,F, and carbonate composition

Previously we have reported carbonate liq./silicate liq. partition coefficients (D) for a standard suite of trace elements (Nb, Mo, Ba, Ce, Pb, Th, and U) and Ra and Pa as well. In brief, we have found that immiscible liquid partitioning is a strong function of temperature. As the critical temperature of the carbonate-silicate solvus is approached, all partition coefficients approach unity. Additionally, for the overwhelming majority of the partitioning elements, InD is a linear function of 'ionic field strength,' z/r, where z is the charge of the partitioned cation and r is its ionic radius.

Jones, J. H.↗
DOE OSTI2022

Turbulence Structures in the Very Stable Boundary Layer Under the Influence of Wind Profile Distortion

Abstract In very stable boundary layers (VSBL), a “cocktail” of submeso motions routinely result in elevated mean wind speed maxima above the ground, acting as a new source of turbulence generation. This new source of turbulent kinetic energy enhances turbulent mixing and causes mean wind profile distortion (WPD). As a results, this transient distortion in the wind profile adjusts the classical log‐law. Addressing how WPD‐induced turbulence regulates flow structures, turbulent fluxes, and transitions in stability regimes across layers remains a challenge. Eddy covariance data measured at four levels on a 62‐m tower are employed to address these questions. It is shown that the WPD initiates large turbulent eddies that penetrate downward, leading to enhanced vertical mixing and comparable turbulent transport efficiencies across layers. As a consequence, turbulence intensity and fluxes are increased. As the WPD is intensified, turbulent fluxes and turbulent flux transport caused by large eddies are also enhanced, leading to a transition from very stable to weakly stable regimes. Due to the influence of WPD‐induced large eddies, the large‐eddy turbulent Prandtl number does not deviate appreciably from unity and the partitioning between turbulent kinetic and potential energies is linearly related to the gradient Richardson number.

Meteorology & Atmospheric Sciences↗
NASA NTRS2006

Experimental Partitioning of Cr(3+) and Sc(3+) into Olivine: Mechanisms and Implications

Olivine (Mg, Fe)Si2O4 does not, by stoichiometry, accept cations such as Sc(3+) or Cr(3+). However, the partition coefficients of Sc and Cr between olivine and liquid are significant 0.2-1.0. We have measured Cr(3+) partition coefficients of near unity and have grown olivines with nearly 3 wt.% Sc2O3. Therefore, there must be a simple means of charge balancing 3+ ions in a crystal structure that was obviously not designed to receive other than 2+ ions on the olivine M sites. The simplest explanation is that two 3+ ions enter the olivine structure by displacing three 2+ ions and creating an M site vacancy. Even this explanation has difficulties. For minor elements in our experiments (~1 wt.%) the odds of a minor element 3+ ion finding a second 3+ for charge balance are of the order of 100:1 against. Because of the reducing conditions of our experiments, Fe(3+) will not suffice; and Al(3+) is not in sufficient quantity in olivine for charge balance. Therefore, Cr or Sc must, in effect, charge balance itself. For true trace elements, the problem is compounded many times. For an ion at the 10 ppm level the chances of finding a second (for example) Sc ion is approx.10(exp 5):1 against. Of course, any other 3+ ion would suffice but comparisons between percent level doping experiments and trace level partitioning indicate that Henry s law is obeyed. This implies that the same substitution mechanism occurs at both the percent and tens of ppm levels. There are two simple solutions to this problem: (i) The electrical conductivity of olivine is such that charge balance need not be local. This requires substantial domains within the olivine crystal in electrical contact by migration of vacancies or electronic defects. (ii) The 3+ cation brings along its own charge-balancing ion because it existed as a dimer in the silicate liquid. Olivine is not a true insulator but is actually a p-type semiconductor. Even so, electrical communication by this means is unlikely over the tens or hundreds of unit cells that would be required for charge balance to be local. Therefore, we cautiously favor the idea that melt speciation is the means by which 3+ ions enter the olivine structure. Possibly this model might be tested by in situ XAFS measurements or by molecular dynamical calculations.

Jones, John↗
NASA NTRS1988

Trace element partitioning between taenite and kamacite - Relationship to the cooling rates of iron meteorites

Instrumental neutron activation analysis (INAA) was used to determine Ni, Co, Cu, Ga, As, Au, W, Re and Ir in taenite lamellae isolated by acid dissolution from eight iron meteorites from groups IA, IIIAB and IVA. Taenite is enriched in Ni, Cu, Ga, As, Au, W, Re and Ir relative to kamacite, whereas taenite is depleted in Co. Taenite/kamacite partition ratios in slowly cooled IAB meteorites are farther from unity than those in rapidly cooled IVA meteorites. Taenite/kamacite partition ratios for Cu, Ir, Au and Co may be sensitive cooling rate indicators.

Rasmussen, Kaare L.↗
NASA NTRS1984

Compositional trends and cooling rates of group IVB iron meteorites

It is found, on the basis of new neutron activation data for group IVB, that log-element - log-Ni trends are best understood in terms of core formation and fractional crytstallizaion. The limited compositional range found in gorup IVB is thought to reflect the fact that, owing to the low concentrations of S, P, and C and the high concentration of Ni, the k sub x (the solid/liquid partition ratio) values are closer to unity than are those in other magmatic groups. Mean volatile abundances in group IVB are significantly lower than those found in any group of chondritic meteorites, indicating that these low abundances are not entirely the result of nebular processes and that planetary outgassing was also involved.

Rasmussen, K. L.↗
DOE OSTI2025

Global Simulations of Phase State and Equilibration Time Scales of Secondary Organic Aerosols with GEOS-Chem

The phase state of secondary organic aerosols (SOA) can range from liquid through amorphous semisolid to glassy solid, which is important to consider as it influences various multiphase processes including SOA formation and partitioning, multiphase chemistry, and cloud activation. In this study, we simulate the glass transition temperature and viscosity of SOA over the globe using the global chemical transport model, GEOS-Chem. The simulated spatial distributions show that SOA at the surface exist as liquid over equatorial regions and oceans, semisolid in the midlatitude continental regions, and glassy solid over lands with low relative humidity. The predicted SOA viscosities are mostly consistent with the available measurements. In the free troposphere, SOA particles are mostly predicted to be semisolid at 850 hPa and glassy solid at 500 hPa, except over tropical regions including Amazonia, where SOA are predicted to be low viscous. Phase state also exhibits seasonal variation with a higher frequency of semisolid and solid particles in winter compared to warmer seasons. We calculate equilibration time scales of SOA partitioning (τ eq ) and effective mass accommodation coefficient (α eff ), indicating that τ eq is shorter than the chemical time step of GEOS-Chem of 20 min and αeff is close to unity for most locations at the surface level, supporting the application of equilibrium SOA partitioning. However, τ eq is prolonged and α eff is lowered over drylands and most regions in the upper troposphere, suggesting that kinetically limited growth would need to be considered for these regions in future large-scale model studies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1999

Trapped Melt in IIIAB Irons: Solid/Liquid Elemental Partitioning During the Fractionation of the IIIAB Magma

Group IIIAB, the largest iron-meteorite group, shows compositional trends (including a three-order-of-magnitude It concentration range) indicating that it formed by fractional crystallization of a metallic magma. Because about 200 irons are available, and all degrees of crystallization are well represented, IIIAB offers an excellent set of samples for the study of crystallization at all depths of the asteroidal core. On log-log Ir-Au, and Ir-As diagrams IIIAB forms a broad band; the breadth represents real meteorite-to-meteorite variations, far outside experimental or sampling uncertainties. A successful model must explain the width of this band; I suggest that it mainly resulted from the trapping of parental magma within the crystallizing solid. Because S is essentially insoluble in metal, the abundance of FeS is a measure of the fraction of trapped liquid. The trapped-melt model is supported by the observation that irons having higher S contents plot closer to the inferred composition of the magmatic parental liquid. The lowest S values are found in the irons occupying the left envelope of the IIIAB Ir-Au or Ir-As compositional fields, thus it is this set of irons that should be interpreted as the solid products of a fractionating magma. This simplifies the modeling of the crystallization process and allows inferences regarding the distribution ratios for other elements in the evolved IIIAB system. The large (multiton) Cape York irons show wide variations in their trapped-melt fractions; their compositions seem best understood in terms of a low initial S content of the IIIAB magma, about 20 mg/g. The inferred initial IIIAB distribution coefficient for Ir, 4.6, is much higher than published values based on laboratory studies of low-S systems; I suggest that low-S (and low-P) partition-ratio measurements tend to err in the direction of unity. In IIIAB distribution coefficients for Au, As, and Ni were still < 1 when the most evolved IIIAB irons formed, another indication of a low initial S content.

Wasson, John T.↗
NASA NTRS1990

Dentritic morphology and microsegregation in directionally solidified superalloy, PWA-1480, single crystal: Effect of gravity; center director's discretionary fund report

Primary dendrite spacings, secondary dendrite spacings, and microsegregation have been examined in PWA-1480 single crystal specimens which were directionally solidified during parabolic maneuvers on the KC-135 aircraft. Experimentally observed growth rate and thermal gradient dependence of primary dendrite spacings are in good agreement with predictions from dendrite growth models for binary alloys. Secondary dendrite coarsening kinetics show a reasonable fit with the predictions from an analytical model proposed by Kirkwood for a binary alloy. The partition coefficients of tantalum, titanium, and aluminum are observed to be less than unity, while that for tungsten and cobalt are greater than unity. This is qualitatively similar to the nickel base binaries. Microsegregation profiles experimentally observed for PWA-1480 superalloy show a good fit with Bower, Brody, and Flemings model developed for binary alloys. Transitions in gravity levels do not appear to affect primary dendrite spacings. A trend of decreased secondary arm spacings with transition from high gravity to the low gravity period was observed at a growth speed of 0.023 cm s(exp -1). However, definite conclusions can only be drawn by experiments at lower growth speeds which make it possible to examine the side-branch coarsening kinetics over a longer duration. Such experiments, not possible due to the insufficient low-gravity time of the KC-135, may be carried out in the low-gravity environment of space.

Tewari, S. N.↗
NASA NTRS2007

Crystal Field Effects and Siderophile Element Partitioning: Implications for Mars HSE Geochemistry

Analyses of martian (SNC) meteorites indicate that Pt abundances do not vary much compared to other highly siderophile elements (HSE). Therefore, Jones et al. [1] inferred that D(Pt) during basalt petrogenesis was of order unity. This inference was at odds with previously published experiments that gave a D(sub ol/liq) for Pt of approx. 0.01 [2]. Because olivine is likely to be an important constituent of any reasonable martian mantle, the implication of these findings is that minor minerals must have D(Pt) much greater than 1, which seemed improbable. However, not only did the SNC evidence point to a D(sub ol/liq) approx. equal to 1, but so did plots of D(sub ol/liq) vs. ionic radius (Onuma diagram). The ionic radius of Pt(2+) suggested that D(sub ol/liq) for Pt was of order unity, in agreement with the inferences from SNC meteorites. New experiments have failed to detect measurable Pt in olivine, even at high oxygen fugacities [3]. Therefore, some other parameter, other than ionic charge and radius, must hold sway during olivine liquid partitioning of Pt.

Jones, John H.↗
DOE OSTI2020

Nonlinear Logistic Regression Mixture Experiment Modeling for Binary Data Using Dimensionally Reduced Components

This article presents and illustrates an approach using nonlinear logistic regression for modeling binary response data from a mixture experiment when the components can be partitioned into groups used to form dimensionally-reduced pseudocomponents (DRPs). A DRP is a linear combination of the components in a group, where the linear combinations over all groups are normalized so that the DRP proportions sum to unity. Nonlinear logistic regression is required because, after normalization of the linear combinations, the model expressed in terms of the DRPs is nonlinear in the parameters that specify the linear combinations. A method for obtaining nonparametric tolerance limits on the probability of a “success” for the binary response variable using a bootstrap approach is also presented. Having three DRPs enables viewing data and modeling results on a ternary plot even though there may be many more than three mixture components. A real database, involving whether or not nepheline crystals form in simulated nuclear waste glass after cooling, is used to illustrate the nonlinear logistic regression modeling and nonparametric tolerance limit approaches when there are three DRPs.

Waste glass, Nepheline, Mixture experiment, Logist↗
NASA NTRS1985

Effect of reactive intermediates on the propagation of turbulent premixed flames

The most simple version of the Bray and Libby model of turbulent flame propagation has been extended to include a two-step reaction mechanism in which reactants decompose into reactive intermediates which then form products. A transport equation for the joint pdf of intermediate and product concentrations was derived, the pdf parameterized, and transport equations for the parameters obtained. The one-dimensional concentration equations were then solved for the parameters of the pdf and the turbulent kinetic energy. Flame speed and angle are recovered as eigenvalues of the problem. The results show the essential features observed in experiments. The product pdf is composed of peaks at zero and unity product concentration, with a continuous structure representing partially reacted gas. The intermediates pdf has a peak at zero concentration and a broad bell-shaped distribution at nonzero concentration, representing partially reacted gas. The results also show the effect of partitioning of energy release on the flame thickness and speed.

Azzazy, M.↗
DOE OSTI2022

Organic Evaporation and Oxidation Testing in Support of Hanford Sample-and-Send

The Hanford site has approximately 56 million gallons of radioactive mixed waste stored in 177 underground storage tanks. The Hanford Waste Treatment and Immobilization Plant (WTP) is being built to treat and immobilize the tank waste. The baseline method for immobilization of Low Activity Waste (LAW) through the WTP is vitrification, but additional immobilization capacity is needed to supplement the initial LAW melters. An alternative cementitious waste form is being investigated for that future immobilization method to supplement vitrification. However, one impediment to a cementitious waste form is the presence of Land Disposal Restricted (LDR) organic chemicals in tank waste. This work evaluates potential avenues to eliminate that impediment to permit possible use of a cementitious waste form and work towards a decision whether additional LDR organic pretreatment would be required. Savannah River National Laboratory (SRNL) performed testing using simulants to examine evaporation as a method to remove some prevalent organics from LAW. Spiking the caustic LAW simulant with selected regulated organic chemicals found one that clearly decomposes because of caustic instability. Oxidation testing of other organic chemicals found some LDR organics degrade as desired and others are stable in the presence of peroxide and permanganate. In addition to studies with simulants, a literature review was performed to evaluate radiological stability of LDR organics. Descriptions of the experimental details, equipment, and results are included in this report. Evaporation testing consisted of preparing the LAW simulant, spiking that simulant with organic chemicals, and evaporating the mixture via differential distillation. The apparatus was a laboratory-scale vacuum evaporator operated at 60 ±5 torr absolute (vacuum evaporation) and also at atmospheric pressure. The LAW simulant represented the liquid expected to be retrieved from the Hanford tank farms at approximately 4.0 M [Na + ] total sodium ion concentration. The concentration of the organic chemicals added was significantly higher than typically found in the tank waste samples since the higher levels were necessary to assist in analytical measurement and tracking of the spiked species. Organic chemicals were chosen for the work with a consideration of how their volatility compares with that of methanol. This was done by comparing the ratio of the pure water Henry’s law coefficient (K h ) of methanol to that of the compound in question (hereafter termed the K h ratio), where ratios above unity indicated less volatility than methanol. Methanol was chosen because it is a common regulated chemical with relatively low volatility but which has been removed by evaporation in previous laboratory work. While organic separation results depend on evaporator design, laboratory experiments verified that organic partitioning to the overhead condensate stream by evaporation is a practical process. The work reported here found difficulties in quantitative analysis of the organic chemicals in aqueous samples. Most of the time there was insufficient analysis to close a mass balance for evaporator runs, but qualitative evidence of carryover was obtained. The methods were also able to show whether organic chemicals were susceptible or resistant to solution oxidation in permanganate or hydrogen peroxide tests.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS1990

Primary arm spacing in directionally solidified Pb-10 wt percent Sn alloys

The dependence of primary arm spacings on growth speed was investigated for cellular and dendritic arrays in Pb-10 wt percent Sn samples directionally solidified under a constant positive thermal gradient in the melt. The gradient of constitutional supercooling was varied from almost zero (near the break-down of the planar liquid-solid interface at small growth speeds, cellular morphology) to near unity (large growth speeds, dendritic morphology). The spatial arrangements of cells and dendrites, as given by their coordination number, are not very different from each other. It appears that primary arm spacing maxima and the cell to dendrite transition are strongly influenced by the magnitude of the solute partition coefficient. The planar to cellular bifurcation is supercritical in Pb-Sn which has a high partition coefficient, as compared to the subcritical behavior reported in Al-Cu and succinonitrile-acetone, both of which have low partition coefficients. The primary arm spacing model due to Hunt agrees with the experimentally observed trend for the whole growth regime. There is a good quantitative agreement at higher gradients of supercooling. However, the model overpredicts the primary arm spacings at low gradients of constitutional supercooling.

Chopra, M. A.↗
NASA NTRS1990

Primary arm spacing in directionally solidified Pb-10 wt pct Sn alloys

The dependence of primary arm spacings on growth speed was investigated for cellular and dendritic arrays in Pb-10 wt percent Sn samples directionally solidified under a constant positive thermal gradient in the melt. The gradient of constitutional supercooling was varied from almost zero (near the break-down of the planar liquid-solid interface at small growth speeds, cellular morphology) to near unity (large growth speeds, dendritic morphology). The spatial arrangements of cells and dendrites, as given by their coordination number, are not very different from each other. It appears that primary arm spacing maxima and the cell to dendrite transition are strongly influenced by the magnitude of the solute partition coefficient. The planar to cellular bifurction is supercritical in Pb-Sn which has a high partition coefficient, as compared to the subcritical behavior reported in Al-Cu and succinonitrile-acetone, both of which have low partition coefficients. The primary arm spacing model due to Hunt agrees with the experimentally observed trend for the whole growth regime. There is a good quantitative agreement at higher grdients of supercooling. However, the model overpredicts the primary arm spacings at low gradients of constitutional supercooling.

Chopra, M. A.↗
NASA NTRS1994

Southern hemisphere ground based measurements of Carbonyl Fluoride (COF2) and Hydrogen Fluoride (HF): Partitioning between Fluoride reservoir species

We report infrared ground based total column measurements of the stratospheric fluorine reservoir gases COF2 and HF above Lauder, New Zealand (45 deg S, 167.8 deg E) obtained between April 1993 and January 1994. The average retrieved COF2 and HF total columns are 2.81(+/- 0.56) x 10(exp 14) and 9.91(+/- 1.09) x 10(exp 14) molecules/sq cm respectively. The daily average COF2 and HF columns are correlated; this correlation is likely the result of dynamics. The average HF/COF2 column ratio on days with measurements of both HF and COF2 is 3.63 (+/- 0.55). Comparison of this ratio with model calculations implies that the quantum yield for COF2 photolysis is near unity. Our measured COF2 columns are higher than all previously reported values, but inconsistencies among the earlier measurements and uncertainty in the latitudinal gradient of the COF2 column preclude an accurate determination of the long-term COF2 trend.

Reisinger, Andreas R.↗
NASA NTRS1959

Approximations for the Thermodynamic and Transport Properties of High-Temperature Air

The thermodynamic and transport properties of high-temperature air are found in closed form starting from approximate partition functions for the major components in air and neglecting all minor components. The compressibility, enthalpy, entropy, the specific heats, the speed of sound, the coefficients of viscosity and of thermal conductivity, and the Prandtl numbers for air are tabulated from 500 degrees to 15,000 degrees Kelvin over a range of pressure from 0.0001 to 100 atmospheres. The energy of air and the mol. fractions of the major components of air can be found from the tabulated values for compressibility and enthalpy. It is predicted that the Prandtl number for fully ionized air, which is in complete equilibrium, will become small compared to unity, the order of 0.01, and this implies that boundary layers in such flow will be very transparent to heat flux.

Hansen, C. Frederick↗