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DOE OSTI2017

Modeling 3-D permeability distribution in alluvial fans using facies architecture and geophysical acquisitions

Alluvial fans are highly heterogeneous in hydraulic properties due to complex depositional processes, which make it difficult to characterize the spatial distribution of the hydraulic conductivity ( K ). An original methodology is developed to identify the spatial statistical parameters (mean, variance, correlation range) of the hydraulic conductivity in a three-dimensional (3-D) setting by using geological and geophysical data. More specifically, a large number of inexpensive vertical electric soundings are integrated with a facies model developed from borehole lithologic data to simulate the log 10 ( K ) continuous distributions in multiple-zone heterogeneous alluvial megafans. The Chaobai River alluvial fan in the Beijing Plain, China, is used as an example to test the proposed approach. Due to the non-stationary property of the K distribution in the alluvial fan, a multiple-zone parameterization approach is applied to analyze the conductivity statistical properties of different hydrofacies in the various zones. The composite variance in each zone is computed to describe the evolution of the conductivity along the flow direction. Consistently with the scales of the sedimentary transport energy, the results show that conductivity variances of fine sand, medium-coarse sand, and gravel decrease from the upper (zone 1) to the lower (zone 3) portion along the flow direction. In zone 1, sediments were moved by higher-energy flooding, which induces poor sorting and larger conductivity variances. The composite variance confirms this feature with statistically different facies from zone 1 to zone 3. Lastly, the results of this study provide insights to improve our understanding on conductivity heterogeneity and a method for characterizing the spatial distribution of K in alluvial fans.

58 GEOSCIENCES↗

NASA NTRS1984

Determination of monthly mean humidity in the atmospheric surface layer over oceans from satellite data

A simple statistical technique is described to determine monthly mean marine surface-layer humidity, which is essential in the specification of surface latent heat flux, from total water vapor in the atmospheric column measured by space-borne sensors. Good correlation between the two quantities was found in examining the humidity soundings from radiosonde reports of mid-ocean island stations and weather ships. The relation agrees with that obtained from satellite (Seasat) data and ship reports averaged over 2 deg areas and a 92-day period in the North Atlantic and in the tropical Pacific. The results demonstrate that, by using a local regression in the tropical Pacific, total water vapor can be used to determine monthly mean surface layer humidity to an accuracy of 0.4 g/kg. With a global regression, determination to an accuracy of 0.8 g/kg is possible. These accuracies correspond to approximately 10 to 20 W/sq m in the determination of latent heat flux with the bulk parameterization method, provided that other required parameters are known.

Liu, W. T.↗

NASA NTRS1990

Large planetary nebulae and their significance to the late stages of stellar evolution

Spectrophotometry of 75 large PNe with Shklovsky radii greater than 0.15 pc is presented and used to calculate nebular parameters and compositions, stellar Zanstra temperatures and luminosities, and core masses. Nine new Peimbert type I nebulae are identified. About 40 percent of the stars that are on cooling tracks are above 0.7 solar mass, and over 15 percent are above 0.8 solar mass. The large planetaries demonstrate a clear positive correlation between nitrogen enrichment and core mass. N/O is anticorrelated with O/H. The radii of the nebulae whose stars lie along specific cooling tracks increase monotonically with decreasing central star temperature. For a given central temperature, the nebular radii also increase with increasing core mass, showing that in this part of the log L-log T plane the higher mass cores evolve more slowly in agreement with theoretical prediction. However, theoretical evolutionary rates for the large nebulae stars appear to be much too slow.

Kaler, James B.↗

NASA NTRS1994

New prospects for analyzing lunar pyroclastic glass

Pyroclastic glass particles of diverse compositions are sparsely distributed in the lunar soil. Numerous suspected pyroclastic deposits have been pinpointed on the nearside. However, a dearth of pure samples large enough for spectral study, coupled with the kilometer spatial resolution of earth-based telescope spectrometry, makes it difficult to remotely analyze these deposits or tie most glasses to specific sources. Two developments should soon improve this situation. First, the technique of microscope photometry combined with microprobe analysis allows the correlation of the reflectance spectra and chemical compositions of individual glass particles. Second, the Clementine spacecraft will provide multispectral images of pyroclastic deposits at much higher spatial resolution than is currently achievable. These developments, combined with traditional laboratory and telescope studies, should allow compositions of many pyroclastic deposits and sources of many soil particles to be determined.

Allen, C. C.↗

NASA NTRS1999

Investigation of Strain/Vorticity and Large-Scale Flow Structure in Turbulent Nonpremixed Jet Flames

Our study will use the microgravity environment to investigate the underlying flow structure of turbulent nonpremixed round jet flames. In particular, we aim to investigate the large-scale turbulent structure using planar laser Mie scattering (PLMS), and the strain rate and vorticity fields using particle image velocimetry (PIV). This work is motivated by recent studies in our laboratory that have led to several interesting observations of nominally momentum-driven turbulent nonpremixed planar flames. First of all, the organized large-scale turbulent structures that are observed in nonreacting planar jets may be substantially modified or suppressed in nonpremixed planar jet flames. Furthermore, a recent study using PIV and planar laser-induced fluorescence of OH has shown that in transitional and turbulent nonpremixed planar jet flames the presence of the flame seems to greatly influence the underlying vorticity and strain fields, as compared to nonreacting jets. For example, the reaction zones in the jet flames are strongly correlated with regions of high vorticity. A related study has demonstrated that vorticity is not correlated in the same way with either iso-scalar surfaces or scalar dissipation layers in nonreacting planar jets. Furthermore, the relationship between strain and the reaction zone appears to be modified by the presence of high levels of heat release. In particular, the strain rate field in planar jet flames exhibits a preferred direction of principal compressive strain that apparently is related to strong shear across the reaction zone. This preferred direction of strain was not observed in nonreacting jets. One of the major problems encountered when conducting these types of studies is that it is difficult to know to what extent buoyancy influences the results. Therefore, the microgravity environment provides us with an excellent opportunity to explore these issues without the complicating effects of buoyancy. This is particularly the case when studying flames that are transitional between laminar and turbulent states. For example, the strong correlation of vorticity with the reaction zone (discussed above) was observed in both transitional and turbulent planar flames, but the effect was stronger for the transitional case. To date, the reason for the presence of the vorticity-reaction zone correlation is not known, although vorticity production via baroclinic torque is a likely cause. The microgravity environment will allow us to specifically determine whether the vorticity is produced by baroclinic torque resulting from the flame density gradient acting with the hydrostatic pressure gradient.AAdditional details of the planned experiments are provided.

Clemens, N. T.↗

NASA NTRS2004

Identification and Control of Gravity Related Defect Formation During Melt Growth of Electro-Optic Single Crystals Bismuth Silicate(Bi12SiO20)

A research carried out under Award Number NAG8-1487 was aimed at to the design, conduct and analysis of experiments directed at the identification and control of gravitational effects on crystal growth, segregation and defect formation in the Sillenite system: bismuth silicate (Bi(12)SiO(20)). Correlation analyses was conducted in order to establish the influence of gravity related defects introduced during crystal growth on critical, application specific properties. Achievement of the states objective was conducted during the period from Feb. 01, 1998 to Dec. 31, 2003 with the following anticipated milestones: 1. Establishment of capabilities for (a) reproducible Czochralski and Bridgman-type growth of BSO single crystals and (b) for comprehensive analysis of crystalline and chemical defects as well as for selective property characterization of grown crystals (year 1). 2. Design and execution of critical space growth experiment(s) based on analyses of prefatory space results (experiments aimed at establishing the viability of planned approaches and procedures) and on unresolved issues related to growth, segregation and defect formation associated with conventional growth in Bridgman geometries. Comparative analysis of growth under conventional and under mu-g conditions; identification of gravity related defect formation during conventional Bridgman growth and formulation of approaches for their control (years 2 and 3). Development of charge confinement system which permits growth interface demarcation (in a mu-g environment) as well as minimization of confinement related stress and contamination during growth; design of complementary mu-g growth experiments aimed at quantitative mu-g growth and segregation analyses (year 4). 3. Conduct of quantitative mu-g growth experiments directed at: (a) identification and control of gravity related crystalline and chemical defect formation during single crystal growth of Bi(12)SiO(20) and at (b) defect engineering -the development of approaches to the controlled generation during crystal growth of specified point defects in homogeneous distribution (year 5). The proposed research places focus on a class of materials which have outstanding electrical and optical properties but have so far failed to reach their potential, primarily because of our inability to control adequately their stoichiometry and crystal defect formation as well as confinement related contamination and lattice stress.

Becia, Piotr↗

NASA NTRS2007

Quantum Chemical Evaluation of the Astrochemical Significance of Reactions between S Atom and Acetylene or Ethylene

Addition-elimination reactions of S atom in its P-3 ground state with acetylene (C2H2) and ethylene (C2H4) were characterized with both molecular orbital and density functional theory calculations employing correlation consistent basis sets in order to assess the likelihood either reaction might play a general role in astrochemistry or a specific role in the formation of S2 (X (sup 3 SIGMA (sub g) (sup -)) via a mechanism proposed by Saxena and Misra (Mon. Not. R. Astron. Soc. 1995, 272, 89). The acetylene and ethylene reactions proceed through C2H2S ((sup 3)A")) and C2H4S ((sup 3)A")) intermediates, respectively, to yield HCCS ((sup 2)II)) and C2H3S ((sup 2)A')). Substantial barriers were found in the exit channels for every combination of method and basis set considered in this work, which effectively precludes hydrogen elimination pathways for both S + C2H2 and S + C2H4 in the ultracold interstellar medium where only very modest barriers can be surmounted and processes without barriers tend to predominate. However, if one or both intermediates is formed and stabilized efficiently under cometary or dense interstellar cloud conditions, they could serve as temporary reservoirs for S atom and participate in reactions such as S + C2H2S (right arrow) S2 = C2H2 or S + C2H4S (right arrow) S2 + C2H4. For formation and stabilization to be efficient, the reaction must possess a barrier height small enough to be surmountable at low temperatures yet large enough to prevent redissociation to reactants. Barrier heights computed with B3LYP and large basis sets are very low, but more rigorous QCISD(T) and RCCSD(T) results indicate that the barrier heights are closer to 3-4 kcal/mol. The calculations therefore indicate that S + C2H2 or S + C2H4 could contribute to the formation of S2 in comets and may serve as a means to gauge coma temperature. The energetics of the ethylene reaction are more favorable.

Woon, David E.↗

NASA NTRS2020

Corrigendum to: Volatiles in Lunar Felsite Clasts: Impact-related Delivery of Hydrous Material to an Ancient Dry Lunar Crust

Hydrous components were measured in nominally anhydrous minerals, primarily lunar feldspar, and reported by Simon et al. (2020). In the feldspar mineral structure, these components are contained in the form of OH, H2O, and/or NH4+molecules (Johnson, 2006 and references therein). The advantages of the ion microprobe technique employed by Simon et al. (2020) include high spatial resolution, apparent insensitivity to crystal orientation, high precision, and low detection limits, but unlike complementary spectroscopy techniques (i.e., FTIR) they preclude assignment of molecular species(Mosenfelder et al. 2015). Convention in the lunar sample community is to report major elemental abundances and hydrogen as oxides, H2O is the oxide for H. This convention was not followed by Simon et al. (2020), but rather the measured hydrogen component was reported as H to avoid the appearance of assigning the measured hydrogen concentration to a specific molecular species. The speciation of the hydrous component in terrestrial feldspars varies predominantly between OH and H2O, with no apparent correlation to feldspar composition, and only slight correlation to volcanic-to-plutonic igneous rock type (Johnson and Rossman, 2004).

J. I. Simon↗

NASA NTRSDate not supplied

Global Analysis of Nonlinear Second-Mode Development in a Mach-6 Boundary Layer From High-Speed Schlieren Data

The second-mode instability on a 7◦ half-angle sharp cone at Mach 6 is analyzed using high-speed calibrated schlieren imagery at a frame rate near the expected fundamental frequency. Experiments were conducted in the NASA Langley 20-Inch Mach 6 facility at unit Reynolds number between 6.56×106 and 9.71×106 m−1. Time-resolved pixel intensity signals throughout the boundary layer are reconstructed using spatially available data in the schlieren images to recover an effective sampling rate of over 10 MHz; these are then converted to quantitative density gradients using a thin-lens-based calibration technique. A global analysis is performed on the schlieren data to investigate the nonlinear growth of the second-mode fundamental and harmonic content. Point-wise measures of the auto-bicoherence are used to identify specific triadic interactions and the locations of their highest levels of quadratic phase coupling. Significant resonance interactions between the second-mode fundamental and harmonic instabilities were found along with interactions between these and the mean flow. Bispectral mode decomposition is employed to educe the flow structures associated with these interactions. A similar analysis is performed for the power spectrum, with power spectral densities computed for each pixel’s time-series and spectral proper orthogonal decomposition employed to derive the modal structure and energy of the flow at specific frequencies. Comparisons between the bispectral quantities and second-mode power show that nonlinear interactions, particularly resonance interactions, are closely correlated with space-time modulation of disturbances during the nonlinear stage of transition.

boundary layer transition↗

DOE OSTI2020

Mapping Neutralizing and Immunodominant Sites on the SARS-CoV-2 Spike Receptor-Binding Domain by Structure-Guided High-Resolution Serology

We report analysis of the specificity and kinetics of neutralizing antibodies (nAbs) elicited by SARS-CoV-2 infection is crucial for understanding immune protection and identifying targets for vaccine design. In a cohort of 647 SARS-CoV-2-infected subjects, we found that both the magnitude of Ab responses to SARS-CoV-2 spike (S) and nucleoprotein and nAb titers correlate with clinical scores. The receptor-binding domain (RBD) is immunodominant and the target of 90% of the neutralizing activity present in SARS-CoV-2 immune sera. Whereas overall RBD-specific serum IgG titers waned with a half-life of 49 days, nAb titers and avidity increased over time for some individuals, consistent with affinity maturation. We structurally defined an RBD antigenic map and serologically quantified serum Abs specific for distinct RBD epitopes leading to the identification of two major receptor-binding motif antigenic sites. Our results explain the immunodominance of the receptor-binding motif and will guide the design of COVID-19 vaccines and therapeutics.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1971

Correlation of irradiation data using activation fluences and irradiation temperature.

Nil-ductility transition temperature data for A302-B ferritic steel were analyzed by using multiple regression. Four independent variables were used - i.e., specimen temperature during irradiation, and time-integrated specific activations (activation fluences) of fast-, intermediate-, and thermal-neutron detectors. The results of these analyses were predictive equations having the increase in transition temperature as the dependent variable. For a reference point, a similar analysis was also performed using the flux integral above 1 MeV and the irradiation temperature as independent variables. Also, the effect of excluding irradiation temperature from these analyses was studied. The results of the analyses showed that excellent correlation was achieved by using activation fluences and irradiation temperature as the independent variables. Irradiation temperature was found to account for from 29 to 46% of the data variability depending on the model used.

Lynch, J. H.↗

DOE OSTI2023

Magnetic and singlet phases in the three-dimensional periodic Anderson Model

Heavy-fermion materials are compounds in which localized f orbitals hybridize with delocalized d ones, leading to quasiparticles with large renormalized masses. The presence of strongly correlated f electrons at the Fermi level may also lead to long-range order, such as magnetism, or unconventional superconductivity. From a theoretical point of view, the “standard model” for heavy-fermion compounds is the periodic Anderson model (PAM). Despite being extensively scrutinized, its thermodynamic properties in three-dimensional (3D) lattices have not been carefully addressed by unbiased methodologies. Here we investigate the 3D PAM employing state-of-the-art finite-temperature auxiliary-field quantum Monte Carlo simulations. Furthermore, we present the behavior of the kinetic energy, the entropy, the specific heat, and the double occupancy as functions of the temperature and the hybridization strength. From these quantities, and by the analysis of the spin-spin correlation functions, we investigate the occurrence of magnetic phase transitions at finite temperatures, and we determine the phase diagram of the model, including the behavior of the Néel temperature as a function of the external parameters.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2019

More exact results in the Wilson loop defect CFT: bulk-defect OPE, nonplanar corrections and quantum spectral curve

We perform here exact computations of correlation functions of 1/2-BPS local operators and protected operator insertions on the 1/8-BPS Wilson loop in $\mathcal{N}=4$ SYM. This generalizes the results of our previous paper arXiv:1802.05201, which employs supersymmetric localization, OPE and the Gram-Schmidt process. In particular, we conduct a detailed analysis for the 1/2-BPS circular (or straight) Wilson loop in the planar limit, which defines an interesting nontrivial defect CFT. We compute its bulk-defect structure constants at finite 't Hooft coupling, and present simple integral expressions in terms of the $Q$-functions that appear in the Quantum Spectral Curve---a formalism originally introduced for the computation of the operator spectrum. The results at strong coupling are found to be in precise agreement with the holographic calculation based on perturbation theory around the AdS$_2$ string worldsheet, where they correspond to correlation functions of open string fluctuations and closed string vertex operators inserted on the worldsheet. Along the way, we clarify several aspects of the Gram-Schmidt analysis which were not addressed in the previous paper. Specifically, we clarify the role played by the multi-trace operators at the non-planar level, and confirm its importance by computing the non-planar correction to the defect two-point function. We also provide a formula for the first non-planar correction to the defect correlators in terms of the Quantum Spectral Curve, which suggests the potential applicability of the formalism to the non-planar correlation functions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

Automatic Analyte-Ion Recognition and Background Removal for Ambient Mass-Spectrometric Data Based on Cross-Correlation

Ambient mass spectrometry is a powerful approach for rapid, high-throughput, and direct sample analysis. Due to the open-air desorption and ionization processes, random fluctuations of ambient conditions can lead to large variances in mass-spectral signals over time. The mass-spectral data also can be further complicated due to multiple analytes present in the sample, background-ion signals stemming from the desorption/ionization source itself, and other laboratory-specific conditions (e.g., ambient laboratory air, nearby hardware). Thus, background removal and analyte-ion recognition can be quite difficult, particularly in non-targeted analyses. Here, we demonstrate the use of a cross-correlation-based approach to exploit chemical information encoded in the time domain to group/categorize mass-spectral peaks from a single analysis dataset. Ions that originate from ambient (or other) background species were readily flagged and removed from spectra; the result was a decrease in mass-spectral complexity by over 70% due to the removal of these background ions. Meanwhile, analyte ions were differentiated and categorized based on their time-domain profiles. With sufficient mass resolving-power and mass-spectral acquisition rate, isolated mass spectra containing ions from the same species in a sample could be extracted, leading to a reduction in mass-spectral complexity by more than 98% in some cases. The cross-correlation approach was tested with different ionization sources as well as reproducible and irreproducible sample introduction. Software built in-house enabled fully automated data processing, which can be performed within a few seconds. Ultimately, this approach provides an additional dimension of analyte separation in ambient mass-spectrometric analyses with information that is already recorded throughout the analysis. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2015

Scaling relation for high-temperature biodiesel surrogate ignition delay times

High-temperature Arrhenius ignition delay time correlations are useful for revealing the underlying parameter dependencies of combustion models, for simplifying and optimizing combustion mechanisms for use in engine simulations, for scaling experimental data to new conditions for comparison purposes, and for guiding in experimental design. Here, we have developed a scaling relationship for Fatty Acid Methyl Ester (FAME) ignition time data taken at high temperatures in 4%O 2 /Ar mixtures behind reflected shocks using an aerosol shock tube: τ ign [ms] = 2.24 x 10 -6 [ms] (P [atm]) -.41 ($\phi$) 0.30 (C n ) -.61 x exp $$ \left(\frac{37.1 [kcal/mol]}{\hat{R}_u [kcal / mol K] T [K]}\right) $$ In addition, we have combined our ignition delay time data for methyl decanoate, methyl palmitate, methyl oleate, and methyl linoleate with other experimental results in the literature in order to derive fuel-specific oxygen-mole-fraction scaling parameters for these surrogates. In conclusion, in this article, we discuss the significance of the parameter values, compare our correlation to others found in the literature for different classes of fuels, and contrast the above expression’s performance with correlations obtained using leading FAME kinetic models in 4%O 2 /Ar mixtures.

09 BIOMASS FUELS↗

DOE OSTI2017

Quantum Many-Body Effects in Defective Transition-Metal-Oxide Superlattices

Strong electronic correlations, interfaces, and defects, and disorder each individually challenge the theoretical methods for predictions of materials properties. These challenges are all simultaneously present in complex transition-metal-oxide interfaces and superlattices, which are known to exhibit unique and unusual properties caused by multiple coupled degrees of freedom and strong electronic correlations. Here we show that ab initio quantum Monte Carlo (QMC) solutions of the many-electron problem are now possible for the full complexity of these systems. Within a single nonempirical theoretical approach, we unambiguously establish the site-specific stability of oxygen vacancies in the (LaFeO 3 ) 2 /(SrFeO 3 ) superlattice, accounting for experimental data, and predict their migration pathways. Further, QMC calculations are now capable of playing a major role in the elucidation of many-body phenomena in complex oxides previously out of reach of first-principles theories.

Approximation↗

DOE OSTI2016

In-pile investigation results of re-sintering for uranium dioxide fuel with large grain size at temperature 650-700 C

When determining the radiation creep of nuclear fuel, apart from deformation caused by axial compressive stress, there is a shrinkage process induced by radiation re-sintering, which may contribute in total value of in-pile deformation. The aim of this work was to study re-sintering for large grain size fuel of uranium dioxide. WWER fuel pellets with grain size greater than 25 μm have been piled up in a special device and irradiated in the channel number 7 of the RBT-6 pool-type reactor. The height of the fuel column was continuously measured during the irradiation. The average temperature value in the fuel column center was 682 Celsius degrees and the total time of irradiation reached 1800 hours which corresponds to a specific burnup of 2.5 MWd/KgU, taking into account fission density and initial fuel stoichiometry. The results show that re-sintering throughout the height equals to 0.08% which correlates well with thermal re-sintering test and does not have an impact on the steady-state creep rate.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2015

SU-C-303-02: Correlating Metabolic Response to Radiation Therapy with HIF-1alpha Expression

Purpose: To understand radiation induced alterations in cellular metabolism which could be used to assess treatment or normal tissue response to aid in patient-specific adaptive radiotherapy. This work aims to compare the metabolic response of two head and neck cell lines, one malignant (UM-SCC-22B) and one benign (Normal Oral Keratinocyte), to ionizing radiation. Responses are compared to alterations in HIF-1alpha expression. These dynamics can potentially serve as biomarkers in assessing treatment response allowing for patient-specific adaptive radiotherapy. Methods: Measurements of metabolism and HIF-1alpha expression were taken before and X minutes after a 10 Gy dose of radiation delivered via an orthovoltage x-ray source. In vitro changes in metabolic activity were measured via fluorescence lifetime imaging (FLIM) to assess the mean lifetime of NADH autofluorescence following a dose of 10 Gy. HIF-1alpha expression was measured via immunohistochemical staining of in vitro treated cells and expression was quantified using the FIJI software package. Results: FLIM demonstrated a decrease in the mean fluorescence lifetime of NADH by 100 ps following 10 Gy indicating a shift towards glycolytic pathways for malignant cells; whereas this benign cell line showed little change in metabolic signature. Immunohistochemical analysis showed significant changes in HIF-1alpha expression in response to 10 Gy of radiation that correlate to metabolic profiles. Conclusion: Radiation induces significant changes in metabolic activity and HIF-1alpha expression. These alterations occur on time scales approximating the duration of common radiation treatments (approximately tens of minutes). Further understanding these dynamics has important implications with regard to improvement of therapy and biomarkers of treatment response.

60 APPLIED LIFE SCIENCES↗