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At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
NASA NTRS1995

Dust in the small Magellanic Cloud. 2: Dust models from interstellar polarization and extinction data

We study the dust in the Small Magellanic Cloud using our polarization and extinction data (Paper 1) and existing dust models. The data suggest that the monotonic SMC extinction curve is related to values of lambda(sub max), the wavelength of maximum polarization, which are on the average smaller than the mean for the Galaxy. On the other hand, AZV 456, a star with an extinction similar to that for the Galaxy, shows a value of lambda(sub max) similar to the mean for the Galaxy. We discuss simultaneous dust model fits to extinction and polarization. Fits to the wavelength dependent polarization data are possible for stars with small lambda(sub max). In general, they imply dust size distributions which are narrower and have smaller mean sizes compared to typical size distributions for the Galaxy. However, stars with lambda(sub max) close to the Galactic norm, which also have a narrower polarization curve, cannot be fit adequately. This holds true for all of the dust models considered. The best fits to the extinction curves are obtained with a power law size distribution by assuming that the cylindrical and spherical silicate grains have a volume distribution which is continuous from the smaller spheres to the larger cylinders. The size distribution for the cylinders is taken from the fit to the polarization. The 'typical', monotonic SMC extinction curve can be fit well with graphite and silicate grains if a small fraction of the SMC carbon is locked up in the grain. However, amorphous carbon and silicate grains also fit the data well. AZV456, which has an extinction curve similar to that for the Galaxy, has a UV bump which is too blue to be fit by spherical graphite grains.

Rodrigues, C. V.↗
DOE OSTI2017

Oxidation and Condensation of Zinc Fume From Zn-CO 2 -CO-H 2 O Streams Relevant to Steelmaking Off-Gas Systems

Here the objective of this research was to study the condensation of zinc vapor to metallic zinc and zinc oxide solid under varying environments to investigate the feasibility of in-process separation of zinc from steelmaking off-gas dusts. Water vapor content, temperature, degree of cooling, gas composition, and initial zinc partial pressure were varied to simulate the possible conditions that can occur within steelmaking off-gas systems, limited to Zn-CO 2 -CO-H 2 O gas compositions. The temperature of deposition and the effect of rapidly quenching the gas were specifically studied. A homogeneous nucleation model for applicable experiments was applied to the analysis of the experimental data. It was determined that under the experimental conditions, oxidation of zinc vapor by H 2 O or CO 2 does not occur above 1108 K (835 °C) even for highly oxidizing streams (CO 2 /CO = 40/7). Rate expressions that correlate CO 2 and H 2 O oxidation rates to gas composition, partial pressure of water vapor, temperature, and zinc partial pressure were determined to be as follows: Rate $ \left(\frac{mol}{m^2s}\right) $ = 406 exp $ \left(\frac{-50.2 kJ/mol}{RT}\right) $ (pZnpCO 2 $-$ PCO/K eq CO 2 ) $\frac{mol}{m^2 x s}$ Rate $ \left(\frac{mol}{m^2s}\right) $ = 32.9 exp $ \left(\frac{-13.7 kJ/mol}{RT}\right) $ (pZnPH 2 O $-$ PH 2 /K eq H 2 O) $\frac{mol}{m^2 x s}$. It was proven that a rapid cooling rate (500 K/s) significantly increases the ratio of metallic zinc to zinc oxide as opposed to a slow cooling rate (250 K/s). SEM analysis found evidence of heterogeneous growth of ZnO as well as of homogeneous formation of metallic zinc. The homogeneous nucleation model fit well with experiments where only metallic zinc deposited. An expanded model with rates of oxidation by CO 2 and H 2 O as shown was combined with the homogenous nucleation model and then compared with experimental data. The calculated results based on the model gave a reasonable fit to the measured data. For the conditions used in this study, the rate equations for the oxidation of zinc by carbon dioxide and water vapor as well as the homogeneous nucleation model of metallic zinc were applicable for various temperatures, zinc partial pressures, CO 2 :CO ratios, and H 2 O partial pressures.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Local models for scatter estimation and descattering in polyenergetic X-ray tomography

We propose a new modeling approach for scatter estimation and descattering in polyenergetic X-ray computed tomography (CT) based on fitting models to local neighborhoods of a training set. X-ray CT is widely used in medical and industrial applications. X-ray scatter, if not accounted for during reconstruction, creates a loss of contrast in CT reconstructions and introduces severe artifacts including cupping, shading, and streaks. Even when these qualitative artifacts are not apparent, scatter can pose a major obstacle in obtaining quantitatively accurate reconstructions. Our approach to estimating scatter is, first, to generate a training set of 2D radiographs with and without scatter using particle transport simulation software. To estimate scatter for a new radiograph, we adaptively fit a scatter model to a small subset of the training data containing the radiographs most similar to it. We compared local and global (fit on full data sets) versions of several X-ray scatter models, including two from the recent literature, as well as a recent deep learning-based scatter model, in the context of descattering and quantitative density reconstruction of simulated, spherically symmetrical, single-material objects comprising shells of various densities. Our results show that, when applied locally, even simple models provide state-of-the-art descattering, reducing the error in density reconstruction due to scatter by more than half.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Observations and modeling of the companions of short period binary millisecond pulsars: evidence for high-mass neutron stars

We present observations of fields containing eight recently discovered binary millisecond pulsars using the telescopes at MDM Observatory. Optical counterparts to four of these systems are detected, one of which, PSR J2214+3000, is a novel detection. Additionally, we present the fully phase-resolved B, V, and R light curves of the optical counterparts to two objects, PSR J1810+1744 and PSR J2215+5135 for which we employ model fitting using the eclipsing light curve (ELC) model of Orosz and Hauschildt to measure the unknown system parameters. For PSR J1810+1744, we find that the system parameters cannot be fit even assuming that 100% of the spin-down luminosity of the pulsar is irradiating the secondary, and so radial velocity measurements of this object will be required for the complete solution. However, PSR J2215+5135 exhibits light curves that are extremely well constrained using the ELC model and we find that the mass of the neutron star is constrained by these and the radio observations to be M {sub NS} > 1.75 M {sub ☉} at the 3σ level. We also find a discrepancy between the model temperature and the measured colors of this object, which we interpret as possible evidence for an additional high-temperature source such as a quiescent disk. Given this and the fact that PSR J2215+5135 contains a relatively high mass companion (M {sub c} > 0.1 M {sub ☉}), we propose that similar to the binary pulsar systems PSR J1023+0038 and IGR J18245–2452, the pulsar may transition between accretion- and rotation-powered modes.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2017

Vertical Structure and Optical Properties of Titans Aerosols from Radiance Measurements Made Inside and Outside the Atmosphere

Prompted by the detection of stratospheric cloud layers by Cassini's Composite Infrared Spectrometer (CIRS; see Anderson, C.M., Samuelson, R.E. [2011]. Icarus 212, 762-778), we have re-examined the observations made by the Descent Imager/Spectral Radiometer (DISR) in the atmosphere of Titan together with two constraints from measurements made outside the atmosphere. No evidence of thin layers (<1 km) in the DISR image data sets is seen beyond the three previously reported layers at 21 km, 11 km, and 7 km by Karkoschka and Tomasko (Karkoschka, E., Tomasko, M.G. [2009]. Icarus 199, 442-448). On the other hand, there is evidence of a thicker layer centered at about 55 km. A rise in radiance gradients in the Downward-Looking Visible Spectrometer (DLVS) data below 55 km indicates an increase in the volume extinction coefficient near this altitude. To fit the geometric albedo measured from outside the atmosphere the decrease in the single scattering albedo of Titan's aerosols at high altitudes, noted in earlier studies of DISR data, must continue to much higher altitudes. The altitude of Titan's limb as a function of wavelength requires that the scale height of the aerosols decrease with altitude from the 65 km value seen in the DISR observations below 140 km to the 45 km value at higher altitudes. We compared the variation of radiance with nadir angle observed in the DISR images to improve our aerosol model. Our new aerosol model fits the altitude and wavelength variations of the observations at small and intermediate nadir angles but not for large nadir angles, indicating an effect that is not reproduced by our radiative transfer model. The volume extinction profiles are modeled by continuous functions except near the enhancement level near 55 km altitude. The wavelength dependence of the extinction optical depth is similar to earlier results at wavelengths from 500 to 700 nm, but is smaller at shorter wavelengths and larger toward longer wavelengths. A Hapke-like model is used for the ground reflectivity, and the variation of the Hapke single scattering albedo with wavelength is given. Fits to the visible spectrometers looking upward and downward are achieved except in the methane bands longward of 720 nm. This is possibly due to uncertainties in extrapolation of laboratory measurements from 1 km-am paths to much longer paths at lower pressures. It could also be due to changes in the single scattering phase functions at low altitudes, which strongly affect the path length through methane that the photons travel. We demonstrate the effects on the model fits by varying each model parameter individually in order to illustrate the sensitivity of our determination of each model parameter.

Titan↗
DOE OSTI2019

Reduction Kinetics of Perovskite Oxides for Selective Hydrogen Combustion in the Context of Olefin Production

Chemical looping represents a novel approach for generating light olefins in which thermal cracking or catalytic dehydrogenation is coupled with selective hydrogen combustion (SHC) by a metal oxide redox catalyst, which enables autothermal operation, increased per-pass conversion, and greater-than-equilibrium yields. Recent studies indicate that Na 2 WO 4 -promoted perovskite oxides are effective redox catalysts with high olefin selectivity. Herein, kinetic parameters, rates, and reaction models for the reduction of unpromoted and Na 2 WO 4 -promoted CaMnO 3 redox catalysts by H 2 , C 2 H 4 , and C 2 H 6 , is reported. Reduction rates of CaMnO 3 under ethylene and ethane are significantly lower than under H 2 . Additionally, model fitting of reduction kinetics show good agreement with reaction order–controlled models for CaMnO 3 reduction and predict greater oxygen site dependence and higher activation energy for CaMnO 3 reduction by C 2 H 4 as compared with H 2 . Avrami–Erofe'ev nucleation and growth models provide the best fit to the reduction of Na 2 WO 4 /CaMnO 3 in H 2 and in C 2 H 4 . After Na 2 WO 4 promotion, the reduction rate of CaMnO 3 is three orders of magnitude lower in ethylene in comparison to hydrogen, consistent with its superior selectivity to hydrogen combustion. The models developed can be applied toward reactor design and optimization in the context of enhanced olefin production via SHC under a cyclic redox scheme.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Models of the Hydrodynamic Histories of Post-AGB Stars. I. Multiflow Shaping of OH 231.8+04.2

We present a detailed hydrodynamic model that matches the present structure of the well-observed preplanetary nebula (“pPN”) OH 231.8+04.2 (“OH231”). The purpose of the model is to present a physically justified and coherent picture of its evolutionary history from about 100 years from the start of the formation of its complex outer structures to the present. We have adopted a set of initial conditions that are heavily constrained by high-quality observations of its present structure and kinematics. The shaping of the nebula occurs while the densities of the flows are “light,” i.e., less than the surrounding AGB-wind environment. The simulations show that pairs of essentially coeval clumps and sprays of the same extent and density, but different outflow speeds, sculpted both the pair of thin axial flow “or spine” and the bulbs. The total ejected mass and momentum in the best-fit model are surprisingly large—3 M {sub ⊙} and 2.2 × 10{sup 41} gm cm s{sup −1}, respectively—however, these values are reduced by up to a factor of 10 in other models that fit the data almost as well. Our ultimate goal is to combine the present model results of masses, momenta, flow speeds, and flow geometries for OH231 with those of other models to be published in the future in order to find common attributes of their ejection histories.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2007

INTEGRAL Observations of the Enigmatic Be Stars (gamma) Cassiopeiae and HD 110432

We present the results of a hard X-ray study of the Be stars gamma Cassiopeiae and HD 110432 based on observations made with the INTEGRAL observatory. These stars are known to be moderately strong, X-ray sources (L(sub x) approx. equal to = 10(sup 32)-10(sup 33) erg per second). These values are at the extreme high end of the known luminosity distribution for active coronal systems, but several orders of magnitude below typical X-ray binaries. The hard X-ray spectra for these systems are quite similar. They can be well fitted by either optically thin thermal plasma models with kT = 12.5 - 14 keV or a cutoff powerlaw + gaussian line model with photon indices in the 1.3 - 1.5 range and a line energy of 6.7 keV. The 20-50 keV light curves show no evidence for flaring and no significant evidence for periodic variability. It has been proposed that the X-ray emission is due to either accretion onto a white dwarf companion or magnetic activity near the surface of the Be star. We discuss in detail the pros and cons of each scenario towards explaining our spectral and temporal results. Given that both thermal and nonthermal models fit the data equally well, we cannot use the spectra to delineate between these two scenarios. Recent observations indicate that gamma Cas has a approx. 1 solar mass companion in a 203.59 day orbit. This is consistent with the white dwarf - Be star binary model but the lack of periodic modulation of the flux on this timescale calls this conclusion into question. On the other hand the lack of flaring activity may rule against the magnetic activity model. We discuss advances in observations and theory that need to be made to resolve the origin of these systems.

Sturner, S. J.↗
DOE OSTI2021

Response of CR-39 nuclear track detectors to protons with non-normal incidence

This paper presents data from experiments with protons at non-normal incidence to CR-39 nuclear track detectors, analyzing the properties of detection efficiency, proton track diameter, track contrast, and track eccentricity. Understanding the CR-39 response to protons incident at an angle is important for designing charged particle detectors for inertial confinement fusion (ICF) applications. This study considers protons with incident energies less than 3 MeV. In this regime, an incident angle of 10° has no effect on CR-39 detection efficiency, and >85% detection efficiency is preserved up through 25° in the range of 1.0 MeV–2.1 MeV. For ICF applications, incident angles above 30° are deemed impractical for detector design due to significant drops in proton detection at all energies. We observe significant reductions in detection efficiency compared to theoretical predictions, particularly at low energies where proton tracks are etched away. The proton track diameter measured by the scan system is observed to decrease with higher incident angles. The track diameters are analyzed with two fitting models, and it is shown that the diameter–energy relation can be fit with the existing models at angles up to 30° . The optical contrast of the tracks tends to increase with the angle, meaning that the tracks are fainter, and a larger increase is observed for higher energies. Eccentricity, a measure of how elongated proton tracks are, increases with the incident angle and drops after the critical angle. The lowest energy tracks remain nearly circular even at higher angles.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Response of CR-39 nuclear track detectors to protons with non-normal incidence

This paper presents data from experiments with protons at non-normal incidence to CR-39 nuclear track detectors, analyzing the properties of detection efficiency, proton track diameter, track contrast, and track eccentricity. Understanding the CR-39 response to protons incident at an angle is important for designing charged particle detectors for inertial confinement fusion (ICF) applications. This study considers protons with incident energies less than 3 MeV. In this regime, an incident angle of 10° has no effect on CR-39 detection efficiency, and >85% detection efficiency is preserved up through 25° in the range of 1.0 MeV–2.1 MeV. For ICF applications, incident angles above 30° are deemed impractical for detector design due to significant drops in proton detection at all energies. We observe significant reductions in detection efficiency compared to theoretical predictions, particularly at low energies where proton tracks are etched away. The proton track diameter measured by the scan system is observed to decrease with higher incident angles. The track diameters are analyzed with two fitting models, and it is shown that the diameter–energy relation can be fit with the existing models at angles up to 30°. The optical contrast of the tracks tends to increase with the angle, meaning that the tracks are fainter, and a larger increase is observed for higher energies. Eccentricity, a measure of how elongated proton tracks are, increases with the incident angle and drops after the critical angle. The lowest energy tracks remain nearly circular even at higher angles.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Missing components in ΛCDM from DESI Y1 baryonic acoustic oscillation measurements: Insights from redshift remapping

We explore transformations of the Friedman-Lemaître-Robertson-Walker (FLRW) metric and cosmological parameters that align with observational data while aiming to gain insights into potential extensions of standard cosmological models. We modified the FLRW metric by introducing a scaling factor, e 2Θ(a) –the cosmological scaling function (CSF), which alters the standard relationship between cosmological redshift and the cosmic scale factor without affecting angular measurements or cosmic microwave background (CMB) anisotropies. Using data from DESI Year 1, Pantheon+ supernovae, and the Planck CMB temperature power spectrum, we constrained both the CSF and cosmological parameters through a Markov chain Monte Carlo approach. Our results indicate that the CSF model fits observational data with a lower Hubble constant (although it is compatible with the value given by Planck 2018 within 1σ) and is predominantly dark matter dominated. Additionally, the CSF model produces temperature and lensing power spectra similar to those predicted by the standard model, though with lower values in the CSF model at large scales. We also checked that when fitting a CSF model without dark energy to the data, we obtain a more negative conformal function. This suggests that the CSF model may offer hints about missing elements and opens up a new avenue for exploring physical interpretations of cosmic acceleration.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Validation of sea ice models using an uncertainty-based distance metric for multiple model variables: NEW METRIC FOR SEA ICE MODEL VALIDATION

Here, we implement a variance-based distance metric (D n ) to objectively assess skill of sea ice models when multiple output variables or uncertainties in both model predictions and observations need to be considered. The metric compares observations and model data pairs on common spatial and temporal grids improving upon highly aggregated metrics (e.g., total sea ice extent or volume) by capturing the spatial character of model skill. The D n metric is a gamma-distributed statistic that is more general than the χ 2 statistic commonly used to assess model fit, which requires the assumption that the model is unbiased and can only incorporate observational error in the analysis. The D n statistic does not assume that the model is unbiased, and allows the incorporation of multiple observational data sets for the same variable and simultaneously for different variables, along with different types of variances that can characterize uncertainties in both observations and the model. This approach represents a step to establish a systematic framework for probabilistic validation of sea ice models. The methodology is also useful for model tuning by using the D n metric as a cost function and incorporating model parametric uncertainty as part of a scheme to optimize model functionality. We apply this approach to evaluate different configurations of the standalone Los Alamos sea ice model (CICE) encompassing the parametric uncertainty in the model, and to find new sets of model configurations that produce better agreement than previous configurations between model and observational estimates of sea ice concentration and thickness.

58 GEOSCIENCES↗
DOE OSTI2019

High Removal Capacity of Arsenic from Drinking Water Using Modified Magnetic Polyurethane Foam Nanocomposites

In this study, a novel polyurethane foam (PU) nanocomposite adsorbent based on silane-modified magnetic iron-oxide nanoparticles (Fe{sub 3}O{sub 4}@APTES) is synthesized via a low cost and simple in situ polymerization method for the removal of arsenic ions from aqueous solutions. The chemical structure and surface morphology of the prepared nanoparticles and adsorbent were characterized using Fourier transform infrared spectroscopy, attenuated total reflection, scanning electron microscopy, transmission electron microscopy, and energy-dispersive X-ray spectroscopy. Inductively coupled plasma mass spectrometry was used to measure the arsenic concentration of the treated solutions. Sorption isotherms models were applied to determine the adsorption mechanism and modeling parameters. The removal capacity of the modified PU foam was at its highest during a contact time of four hours which resulted in a removal capacity of 95%. Kinetic studies were conducted to determine the adsorption capacity and the uptake rate of arsenic. A Pseudo-order model was found to be the best fit model for adsorption. The prepared adsorbent can be separated from the solution by using an external magnet field.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Similarity Metric for Data Optimization and Efficient Training of Reactive Machine Learning Force Fields for Hydrocarbon Radiolysis

Radiolysis is a common approach to sterilize polymers, chemically modify them for upcycling, and accelerate their decomposition for recycling purposes. Reactive molecular dynamics (MD) simulations provide a powerful tool to generate atomic-level trajectories of the reactive processes and quantify radiolytic chemical degradation pathways. For this, machine learning (ML) surrogate models for reactive force fields with quantum mechanical accuracy are now widely used, which require ML training data sets that can provide information on atomic environments for target chemical systems. However, radiolysis chemistry can be highly complex and diverse, which poses significant challenges for generating training data to parametrize ML models. In this regard, we developed a method for optimizing the training data set using a cosine similarity metric to help guide training set selection for radiolysis of polyethylene, a model hydrocarbon polymer, as well as to enhance the transferability of our reactive ML force field (MLFF) to a variety of molecular and polymeric systems. Our approach performs atom-by-atom comparisons between local atomic environments to pinpoint important data points associated with rare and localized events, such as radiolysis damage within structures. We apply this approach to train the Chebyshev Interaction Model for Efficient Simulation (ChIMES) MLFF model, which expresses the atomic interaction potentials in terms of linear combinations of many-body Chebyshev polynomials. We first show that our method can reduce our training set size by ∼70% while improving overall accuracy compared to more standard MD model fitting approaches. We then validate our optimum model against diverse hydrocarbon simulation data, including simple alkanes and systems with unsaturated carbon bonds, over a wide range of thermodynamic conditions. Finally, we use our ChIMES model to perform MD simulations of radiolytic damage with large-scale systems that help avoid system size effects. Overall, our approach yields an MD force field that retains most of the accuracy of the underlying quantum method while yielding many orders of improvement in computational efficiency. In conclusion, our efforts will have impact on future hydrocarbon polymer radiolysis studies, where the chemical details of the polymer–radiation interactions can have a strong effect on the resulting products observed in experiments.

Hydrocarbons↗
DOE OSTI2014

A broadband X-ray study of the Geminga pulsar with NuSTAR And XMM-Newton

We report on the first hard X-ray detection of the Geminga pulsar above 10 keV using a 150 ks observation with the Nuclear Spectroscopic Telescope Array (NuSTAR) observatory. The double-peaked pulse profile of non-thermal emission seen in the soft X-ray band persists at higher energies. Broadband phase-integrated spectra over the 0.2-20 keV band with NuSTAR and archival XMM-Newton data do not fit to a conventional two-component model of a blackbody plus power law, but instead exhibit spectral hardening above ∼5 keV. We find that two spectral models fit the data well: (1) a blackbody (kT {sub 1} ∼ 42 eV) with a broken power law (Γ{sub 1} ∼ 2.0, Γ{sub 2} ∼ 1.4 and E {sub break} ∼ 3.4 keV) and (2) two blackbody components (kT {sub 1} ∼ 44 eV and kT {sub 2} ∼ 195 eV) with a power-law component (Γ ∼ 1.7). In both cases, the extrapolation of the Rayleigh-Jeans tail of the thermal component is consistent with the UV data, while the non-thermal component overpredicts the near-infrared data, requiring a spectral flattening at E ∼ 0.05-0.5 keV. While strong phase variation of the power-law index is present below ∼5 keV, our phase-resolved spectroscopy with NuSTAR indicates that another hard non-thermal component with Γ ∼ 1.3 emerges above ∼5 keV. The spectral hardening in non-thermal X-ray emission as well as spectral flattening between the optical and X-ray bands argue against the conjecture that a single power law may account for multi-wavelength non-thermal spectra of middle-aged pulsars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Constraining the thermally pulsing asymptotic giant branch phase with resolved stellar populations in the Small Magellanic Cloud

The thermally-pulsing asymptotic giant branch (TP-AGB) experienced by low- andintermediate-mass stars is one of the most uncertain phases of stellar evolution and themodels need to be calibrated with the aid of observations. To this purpose, we couplehigh-quality observations of resolved stars in the Small Magellanic Cloud (SMC) withdetailed stellar population synthesis simulations computed with theTRILEGALcode.The strength of our approach relies on the detailed spatially-resolved star formationhistory of the SMC, derived from the deep near-infrared photometry of the VISTAsurvey of the Magellanic Clouds, as well as on the capability to quickly and accuratelyexplore a wide variety of parameters and effects with theCOLIBRIcode for the TP-AGB evolution. Adopting a well-characterized set of observations – star counts andluminosity functions – we set up a calibration cycle along which we iteratively changea few key parameters of the TP-AGB models until we eventually reach a good fit tothe observations. Our work leads to identify two best-fitting models that mainly differin the efficiencies of the third dredge-up and mass loss in TP-AGB stars with initialmasses larger than about 3 M. On the basis of these calibrated models we providea full characterization of the TP-AGB stellar population in the SMC in terms of stel-lar parameters (initial masses, C/O ratios, carbon excess, mass-loss rates). Extensivetables of isochrones including these improved models are publicly available

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Verification Testing of OLI Systems Mixed Solvent Electrolyte Model for the Na-K-Mg-Ca-H-Cl-SO 4 -OH-HCO 3 -CO 3 -CO 2 -H 2 ) System to High Ionic Strength at 25°C

This technical report summarizes model verification results and summary statistics for 41 evaporite mineral solubility cases evaluated by Savannah River National Laboratory using OLI Systems’ aqueous electrolyte thermodynamic modeling software. The 41 verification cases containing a total of 60 solubility curves comprise mineral solubility data from low to high ionic strength at 25°C for the eight-component system Na-K-Mg-Ca-H-Cl-SO 4 -OH-HCO 3 -CO 3 -CO 2 -H 2 O as reported by Harvie et al. (1984). Thermodynamic calculations were executed using OLI Systems’ Stream Analyzer computation module within the OLI Studio software platform (Ver. 11.0, Rev. 11.0.1.9). The Mixed Solvent Electrolyte (MSE) thermodynamic framework was chosen for this investigation because of its superiority in modeling high ionic-strength inorganic salt solutions and actinide redox chemistry and solubility, both of which are relevant to the geological repository conditions at the Waste Isolation Pilot Plant in Carlsbad, New Mexico. Mineral solubility data in various inorganic salt solutions were digitized and extracted from figures generated by Harvie et al. (1984). For each of the 60 solubility curves, a case-specific chemistry model and input file were generated in OLI Studio using OLI Stream Analyzer and the MSE (H 3 O + ion) public databank provided by OLI Systems. Model simulation results were exported to Microsoft Excel to calculate summary statistics and to generate graphs comparing the OLI model predictions to the solubility data. Summary statistics include residuals (model – data) and concordance (accuracy × precision, where precision is indicated by the Pearson correlation coefficient and accuracy accounts for bias and scale differential). Private databanks were not developed, and activity coefficient model regressions were not performed to improve OLI model fits to the data. Of the 41 model verification plots, 83% have a mean of the percent residuals less than or equal to 25%. Similarly, 75% display a concordance greater than or equal to 0.75. Only seven of the 41 verification plots fail to show good agreement between the model and data. Of these seven, three are relevant to the WIPP repository because they involve the Mg-OH-Cl-SO 4 -CO 3 aqueous system. The remaining four address salt solubilities at the pH extremes (strong acid and strong base). It should be noted that in two of the three Mg-OH-Cl-SO 4 -CO 3 system cases, the regressed Harvie et al. (1984) solubility curve also deviated from the data. Lack of agreement between the OLI model-predicted solubility curves and the data is attributable to one or more of the following: specific solid species are not included in the OLI MSE databank; there is significant variation among the different solubility datasets chosen by Harvie et al. (1984); the OLI MSE model’s thermodynamic parameters were determined using different solubility datasets; and the activity coefficient parameters for certain relevant ion-ion and ion-molecule pairs have not been optimized via data regression. Two recommendations for future work are to (1) evaluate solubility data for the Mg-OH-Cl-SO 4 -CO 3 system at high ionic strength and, if necessary, develop a private OLI MSE database that includes missing species and, where necessary, regressed standard state properties and interaction parameters; (2) perform similar verification testing of the OLI model for actinide solubility data.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Glass Property-Composition Models Update for use in Direct Feed High-Level Waste Flowsheet Development

A set of preliminary glass property models and constraints were developed and augmented by models from literature for use in design of direct-feed high-level waste (DFHLW) glasses for flowsheet evaluation, testing, and design of the Tank Waste Treatment and Immobilization Plant (WTP) high-level waste (HLW) Facility. These models and constraints are meant to be used as a place-holder while glass property-composition data gaps are filled and final plant operating models are developed. This report describes the motivation and intended use of the models, the compilation of data, model fitting and selection, methods to apply the models and constraints in glass design and offers example calculations demonstrating their intended use.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗