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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Disentangling the AGN and Star formation Contributions to the Radio–X-Ray Emission of Radio-loud Quasars at 1 < Z < 2

We constrain the emission mechanisms responsible for the prodigious electromagnetic output generated by active galactic nuclei (AGNs) and their host galaxies with a novel state-of-the-art AGN radio-to-X-ray spectral energy distribution model fitting code (ARXSED). ARXSED combines multiple components to fit the spectral energy distributions (SEDs) of AGNs and their host galaxies. Emission components include radio structures such as lobes and jets, infrared emission from the AGN torus, visible-to-X-ray emission from the accretion disk, and radio-to-ultraviolet emission from the host galaxy. Applying ARXSED to the radio SEDs of 20 3CRR quasars at 1 < z < 2 verifies the need for more than a simple power law when compact radio structures are present. The nonthermal emission contributes 91%–57% of the observed-frame 1.25 mm to 850 μm flux, and this component must be accounted for when using these wavelengths to estimate star formation properties. We predict the presence of strong radio-linked X-ray emission in more than half the sample sources. ARXSED estimates median (and the associated first and third quartile ranges) BH mass of ${2.9}_{1.7}^{6.0}\times {10}^{9}\,{M}_{\odot }$ , logarithm of Eddington ratio of $-{1.0}_{-1.2}^{-0.6}$ , and spin of ${0.98}_{0.94}^{0.99}$ for our sample. The inferred AGN torus and accretion disk parameters agree with those estimated from spectroscopic analyses of similar samples in the literature. We present the median intrinsic SED of the luminous radio-loud quasars at 1 < z ≲ 2; this SED represents a significant improvement in the way each component is modeled.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Dynamic Analysis of the Next Generation Molten-Salt Breeder Reactor System

The conceptual design of a 1000 MWe two-fluid molten-salt breeder reactor (MSBR) station was performed during 1966-1970 at Oak Ridge National Laboratory (ORNL) with the goal of using the U-233 fuel cycle. This modular design with four reactor modules has an electrical output of 250 MW/module. The abundance of Th-232 was attractive in converting it to U-233 in a thermal breeder reactor. The two-fluid reactor is graphite-moderated 'with a {sup 7}LiF-BeF{sub 2}-UF{sub 4} fuel salt circulated through the core and a {sup 7}LiF-ThF{sub 4}-BeF{sub 2} blanket salt circulated through separate flow channels distributed throughout the core, as well as in a surrounding under-moderated region'. This reactor design has the advantages of not producing Pu isotopes and easy chemical separation of U-233 in the blanket material. The low fuel cost and the graphite replacement cost are attractive for such a design, with an estimated cost of $141/kW at 1968-dollar value. Potential non-proliferation features of MSBR, the low costs of raw materials, and established chemical separation of fission products are important factors in further development of MSBRs as an alternative to current light water reactors. These reactors are often referred to as liquid fluoride thorium reactor (LFTR). The current research on the modeling of the MSBR is based on an earlier work on the preliminary dynamic model of the MSBR concept. Revisions are made to the original model. The physics parameters have been modified for the current modeling effort based on additional information including more recent values of model parameters from and several typographical misprints in equations and values. Details of this effort will be presented in a full follow-up paper. This work presents the detailed nodal models of reactor fluid core, blanket fluid loop, graphite moderator, fuel fluid heat exchanger, and the blanket fluid heat exchanger. A set of simulations has been performed to validate the model using the commercial software MATLAB{sup TM}-Simulink. Simulations were performed for the cases of source perturbation and reactivity perturbation. The model is inherently nonlinear. A description of the MSBR conceptual design, along with a tabulation of relevant system parameters, is presented. The results of simulation demonstrate stable behavior of the MSBR dynamics, temperature feedback effects, and load-following capability of the MSBR system.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Comprehensive geoneutrino analysis with Borexino

This paper presents a comprehensive geoneutrino measurement using the Borexino detector, located at Laboratori Nazionali del Gran Sasso (LNGS) in Italy. The analysis is the result of 3262.74 days of data between December 2007 and April 2019. The paper describes improved analysis techniques and optimized data selection, which includes enlarged fiducial volume and sophisticated cosmogenic veto. The reported exposure of ( 1.29 ± 0.05 ) × 10 32 protons × year represents an increase by a factor of two over a previous Borexino analysis reported in 2015. By observing 52.6 - 8.6 + 9.4 ( stat ) - 2.1 + 2.7 ( sys ) geoneutrinos (68% interval) from U 238 and Th 232 , a geoneutrino signal of 47.0 - 7.7 + 8.4 ( stat ) - 1.9 + 2.4 ( sys ) TNU with - 17.2 + 18.3 % total precision was obtained. This result assumes the same Th/U mass ratio as found in chondritic CI meteorites but compatible results were found when contributions from U 238 and Th 232 were both fit as free parameters. Antineutrino background from reactors is fit unconstrained and found compatible with the expectations. The null-hypothesis of observing a geoneutrino signal from the mantle is excluded at a 99.0% C.L. when exploiting detailed knowledge of the local crust near the experimental site. Measured mantle signal of 21.2 - 9.0 + 9.5 ( stat ) - 0.9 + 1.1 ( sys ) TNU corresponds to the production of a radiogenic heat of 24.6 - 10.4 + 11.1 TW (68% interval) from U 238 and Th 232 in the mantle. Assuming 18% contribution of K 40 in the mantle and 8.1 - 1.4 + 1.9 TW of total radiogenic heat of the lithosphere, the Borexino estimate of the total radiogenic heat of the Earth is 38.2 - 12.7 + 13.6 TW , which corresponds to the convective Urey ratio of 0.78 - 0.28 + 0.41 . These values are compatible with different geological predictions, however there is a ~ 2.4 σ tension with those Earth models which predict the lowest concentration of heat-producing elements in the mantle. In addition, by constraining the number of expected reactor antineutrino events, the existence of a hypothetical georeactor at the center of the Earth having power greater than 2.4 TW is excluded at 95% C.L. Particular attention is given to the description of all analysis details which should be of interest for the next generation of geoneutrino measurements using liquid scintillator detectors.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS2023

Split-Step Simulations to Assess the Effects of Atmospheric Boundary Layer Turbulence on the Dose Variability of N-Waves and Shaped Booms

The effects of atmospheric boundary layer turbulence on the loudness variability of a sonic boom N-wave and shaped boom are examined with split-step simulations. The shaped boom is representative of a design iteration of the NASA X-59 aircraft. Inhomogeneous atmospheric boundary layer turbulence is generated in the computational domain by a Fourier synthesis method. The N-wave and shaped boom are propagated through turbulent fields representing eight different convection levels measured at the NASA Kennedy Space Center and the NASA Armstrong Flight Research Center. Probability density functions of the formation of caustic regions along the propagation direction are computed from the N-wave results, and a parameter to collapse the caustic PDFs that accounts for both fluctuation intensities and length scales is proposed. Statistical results concerning loudness metric variability are presented, and the standard deviations of several metrics are shown to collapse across different convection levels of turbulence for small nondimensional propagation distances. The loudness metric distributions are observed to be well approximated by a normal distribution for a given range of propagation distances, and become increasingly skewed as distance increases. A model function for the dose variability is proposed, and the function parameters are found to be related to the convection level of the turbulence. The model for the dose variability distribution is compared to simulation data that were not used to find the regression parameters of the model. At several nondimensional propagation distances, agreement is observed between the model and the simulation data. These results indicate that the model may be suitable for providing quick estimates of noise dose variability in the primary carpet region across a wide range of atmospheric boundary layer conditions.

Sonic boom↗
NASA NTRS2016

Relationship of EUV Irradiance Coronal Dimming Slope and Depth to Coronal Mass Ejection Speed and Mass

Extreme ultraviolet (EUV) coronal dimmings are often observed in response to solar eruptive events. These phenomena can be generated via several different physical processes. For space weather, the most important of these is the temporary void left behind by a coronal mass ejection (CME). Massive, fast CMEs tend to leave behind a darker void that also usually corresponds to minimum irradiance for the cooler coronal emissions. If the dimming is associated with a solar are, as is often the case, the are component of the irradiance light curve in the cooler coronal emission can be isolated and removed using simultaneous measurements of warmer coronal lines. We apply this technique to 37dimming events identified during two separate two-week periods in 2011, plus an event on 2010 August 7 analyzed in a previous paper, to parameterize dimming in terms of depth and slope. We provide statistics on which combination of wavelengths worked best for the flare-removal method, describe the fitting methods applied to the dimming light curves, and compare the dimming parameters with corresponding CME parameters of mass and speed. The best linear relationships found are nu(sub CME) [km/s] approx. equals 2.36 x 10 6 [km/%] x s(sub dim) [%/s] m(sub CME) [g] approx. equals 2.59 x 10(exp.15 [g/%] x the square root of d(sub dim) [%].These relationships could be used for space weather operations of estimating CME mass and speed using near-real-time irradiance dimming measurements.

Mason, James Paul↗
NASA NTRSDate not supplied

L'Ralph's Advanced Thermal Model Correlation Using Veritrek

Thermal model correlation uses data from thermal balance tests to better estimate uncertain input parameter values. During the correlation process, input parameters are modified in an iterative manner which can become computationally expensive since this requires that the high-fidelity thermal model be run for each iteration. Depending on the number of thermal balance test points there can be many sets of correlation parameters that satisfy correlation criteria; and having enough data to ascertain the best set of correlation parameters to use, further increases the computational expense. Reduced-order models (ROMs) provide computationally efficient surrogates of high-fidelity models and are often built to reduce development cycle times and cost. By leveraging the speed of reduced-order models and the Correlation Analysis feature in the Veritrek software, the typical computational expense of a traditional thermal model correlation process can be significantly reduced and having access to hundreds of thousands of iteration results provides an advanced means of intelligently determining the best set of correlation parameters to use. The L’Ralph thermal team at NASA Goddard Space Flight Center explored the use of the Veritrek software for their thermal model correlation efforts. The ROM that was created allowed for the variation of 15 input parameters to match 70 temperature sensor readouts from 3 thermal balance plateus and required 125 runs of the high-fidelity Thermal Desktop® model to generate a ROM that could predict the detailed model’s results to within 0.2 K (RMS). The ROM was then used to find dozens of plausible correlation parameter values based on L’Ralph instrument test data within a few seconds. By providing several plausible correlation parameter combinations, Veritrek allowed the thermal team to explore different uncertain parameter value combinations and provided insight into how deterministic each input parameter was. This allowed for a more confident decision on the best set of correlation parameters to use, compared to traditional model correlation techniques. In this presentation, the L’Ralph thermal team will be presenting their experience with the Veritrek software and how the software was utilized to provide additional insights during the correlation process.

Daniel Bae↗
NASA NTRSDate not supplied

L'Ralph's Advanced Thermal Model Correlation Using Veritrek

Thermal model correlation uses data from thermal balance tests to better estimate uncertain input parameter values. During the correlation process, input parameters are modified in an iterative manner which can become computationally expensive since this requires that the high-fidelity thermal model be run for each iteration. Depending on the number of thermal balance test points there can be many sets of correlation parameters that satisfy correlation criteria; and having enough data to ascertain the best set of correlation parameters to use, further increases the computational expense. Reduced-order models (ROMs) provide computationally efficient surrogates of high-fidelity models and are often built to reduce development cycle times and cost. By leveraging the speed of reduced-order models and the Correlation Analysis feature in the Veritrek software, the typical computational expense of a traditional thermal model correlation process can be significantly reduced and having access to hundreds of thousands of iteration results provides an advanced means of intelligently determining the best set of correlation parameters to use. The L’Ralph thermal team at NASA Goddard Space Flight Center explored the use of the Veritrek software for their thermal model correlation efforts. The ROM that was created allowed for the variation of 15 input parameters to match 70 temperature sensor readouts from 3 thermal balance plateus and required 125 runs of the high-fidelity Thermal Desktop® model to generate a ROM that could predict the detailed model’s results to within 0.2 K (RMS). The ROM was then used to find dozens of plausible correlation parameter values based on L’Ralph instrument test data within a few seconds. By providing several plausible correlation parameter combinations, Veritrek allowed the thermal team to explore different uncertain parameter value combinations and provided insight into how deterministic each input parameter was. This allowed for a more confident decision on the best set of correlation parameters to use, compared to traditional model correlation techniques. In this presentation, the L’Ralph thermal team will be presenting their experience with the Veritrek software and how the software was utilized to provide additional insights during the correlation process. "

Daniel Bae↗
DOE OSTI2025

Implementation of the D1S Methodology for Shutdown Dose Rate Calculations in the OpenMC Monte Carlo Particle Transport Code

We present an implementation of the direct one-step (D1S) methodology for shutdown dose rate (SDR) calculations in the OpenMC Monte Carlo particle transport code. In addition to being the first fully open-source D1S implementation, it is also the first to require no ad hoc source code or nuclear data library modifications. The code can seamlessly switch between production of prompt and decay photons based on a user input parameter, and the decay data needed for decay photon generation are made available through a depletion chain file, which is already used for OpenMC’s built-in depletion/activation solver. A set of Python functions significantly eases the burden of computing and applying time correction factors needed to properly account for the time dependence of radionuclide activity. To assess the accuracy of the D1S implementation, SDR calculations have been carried out for three problems: a prism of iron irradiated by 14-MeV neutrons, the ITER port plug computational benchmark, and the Frascati Neutron Generator (FNG) ITER dose rate benchmark problem from the Shielding INtegral Benchmark Archive and Database (SINBAD). For each of these problems, comparisons were made to calculations using the rigorous two-step (R2S) method. The results on the iron prism problem illustrate how the D1S method achieves superior spatial resolution compared to the R2S method without the need for spatial discretization of the activation regions. The D1S and R2S results for the ITER port plug benchmark agree well with previously reported results in the literature. While the D1S results are 10% to 15% lower than the R2S results, this may be due to stochastic uncertainty and/or spatial discretization in the R2S calculations. On the FNG dose rate benchmark problem, the D1S method produces dose rate estimates that are within 4% of the dose rates predicted using a cell-based R2S workflow. The D1S estimates of the SDR are also in reasonable agreement with the experimental measurements and show the same basic trends that have been observed in previous works. A qualitative analysis of the execution time and uncertainty for the R2S and D1S workflows suggests that the D1S method would attain a higher figure of merit.

D1S method↗
NASA NTRS1994

Equations for Estimating the Strength of TV Signals Scattered by Wind Turbines

During the late 1970's and early 1980's, concerns about the potential interference of wind turbine generators with electromagnetic communication signals led to a series of research studies, both in the laboratory and in the field, conducted by the staff of the University of Michigan Radiation Laboratory. These studies were sponsored by organizations such as the U.S. Department of Energy, the Solar Energy Research Institute, and private developers of wind power stations. Research objectives were to identify the mechanisms by which wind turbines might adversely affect communication signals, estimate the severity of these effects for different types of signals (e.g. television, radio, microwave, and navigation), and formulate mathematical models with which to predict the sizes of potential interference zones around wind turbines and wind power plants. This work formed the basis for preliminary standards on assessing electromagnetic interference (EMI) by wind turbines. With the current renewal of interest in wind energy projects, it is appropriate that the many experimental and analytical aspects of this pioneering work be reviewed and correlated. The purpose of this study is to combine test data and theory from previously published and unpublished research reports into a unified and consistent set of equations which are useful for estimating potential levels of television interference from wind turbines. To be comprehensive, these equations will include both horizontal-axis and vertical-axis wind turbines (HAWT's and VAWT's), blade configuration parameters (e.g. number, size, material, twist, and coning), signal frequency and power, and directional characteristics of the receiving antenna. The approach that is followed in this report is as follows. First, some basic equations that describe electromagnetic signals with interference are presented without detailed derivations, since the latter are available in the references. Minor changes in terminology are made for purposes of consistency. Next, the concept of a signal scatter ratio is introduced, which defines the fraction of the signal impinging on a wind turbine that is scattered by its blades onto a nearby receiver. Equations from references are modified for the calculation of experimental scatter ratios (from measured signals containing interference) and idealized scatter ratios (from rotor characteristics and relative locations of the transmitter, the turbine, and the receiver). Experimental and idealized scatter ratios are then calculated and compared for 75 cases from the literature, in which TVI measurements were made around a variety of wind turbines. An empirical equation is then defined for estimating the probability that an actual scatter ratio will differ from an idealized ratio by a given amount. Finally a sample calculation of the size of a potential TV interference zone around a hypothetical wind power station is presented.

Spera, David A.↗
DOE OSTI2018

Large-Time Behavior of Solutions to Vlasov-Poisson-Fokker-Planck Equations: From Evanescent Collisions to Diffusive Limit

The present contribution investigates the dynamics generated by the two-dimensional Vlasov-Poisson-Fokker-Planck equation for charged particles in a steady inhomogeneous background of opposite charges. We provide global in time estimates that are uniform with respect to initial data taken in a bounded set of a weighted L{sup 2} space, and where dependencies on the mean-free path τ and the Debye length δ are made explicit. In our analysis the mean free path covers the full range of possible values: from the regime of evanescent collisions τ→∞ to the strongly collisional regime τ→0. As a counterpart, the largeness of the Debye length, that enforces a weakly nonlinear regime, is used to close our nonlinear estimates. Accordingly we pay a special attention to relax as much as possible the τ-dependent constraint on δ ensuring exponential decay with explicit τ-dependent rates towards the stationary solution. In the strongly collisional limit τ→0, we also examine all possible asymptotic regimes selected by a choice of observation time scale. Here also, our emphasis is on strong convergence, uniformity with respect to time and to initial data in bounded sets of a L{sup 2} space. Our proofs rely on a detailed study of the nonlinear elliptic equation defining stationary solutions and a careful tracking and optimization of parameter dependencies of hypocoercive/hypoelliptic estimates.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Atomistic and cluster dynamics modeling of fission gas (Xe) diffusivity in TRISO fuel kernels

TRISO fuel particles are candidates for use in next generation reactors including gas reactors, fluoride salt-cooled high temperature reactors, and micro-reactors. The UCO fuel kernel consists of a uranium dioxide (UO) and uranium carbide mixture. The addition of UC helps suppress the formation of carbon monoxide gas, which led to failures during initial TRISO development. The addition of uranium carbide alters the chemistry of the UO kernel, which is known to influence performance parameters such as fission gas diffusivity, although the impact has not been quantified and no models exist that take the change in chemistry into account. Therefore, better understanding and more accurate models of the impact of chemistry on fuel performance are of high priority. In this paper, a first-principles density functional theory (DFT) and empirical potential based multi-scale study has been carried out to model the diffusivity of fission gas xenon (Xe) in UCO TRISO fuel kernels. The focus is on the UO component in the UCO fuel kernels, as that represents the largest volume fraction of the fuel kernels. The study relies on DFT and empirical potential calculations to determine Xe and point defect properties, which are then used in thermodynamic and kinetic models to predict diffusion for intrinsic conditions. In addition, the information is utilized in cluster dynamics simulations using the Centipede code to estimate the impact of irradiation on defect transport. Additionally, the presence of UC or UC in the UCO fuel kernels is shown to have a substantial impact on the UO non-stoichiometry by inducing oxygen vacancies and driving UO sub-stoichiometric, which causes much slower Xe diffusion in UCO compared to light water reactor UO fuel. The application of this model in fuel performance simulations using the Bison code is also demonstrated.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2018

Thermodynamics of Restricted Boltzmann Machines and Related Learning Dynamics

We investigate the thermodynamic properties of a restricted Boltzmann machine (RBM), a simple energy-based generative model used in the context of unsupervised learning. Assuming the information content of this model to be mainly reflected by the spectral properties of its weight matrix W, we try to make a realistic analysis by averaging over an appropriate statistical ensemble of RBMs. First, a phase diagram is derived. Otherwise similar to that of the Sherrington–Kirkpatrick (SK) model with ferromagnetic couplings, the RBM’s phase diagram presents a ferromagnetic phase which may or may not be of compositional type depending on the kurtosis of the distribution of the components of the singular vectors of W. Subsequently, the learning dynamics of the RBM is studied in the thermodynamic limit. A “typical” learning trajectory is shown to solve an effective dynamical equation, based on the aforementioned ensemble average and explicitly involving order parameters obtained from the thermodynamic analysis. In particular, this let us show how the evolution of the dominant singular values of W, and thus of the unstable modes, is driven by the input data. At the beginning of the training, in which the RBM is found to operate in the linear regime, the unstable modes reflect the dominant covariance modes of the data. In the non-linear regime, instead, the selected modes interact and eventually impose a matching of the order parameters to their empirical counterparts estimated from the data. Finally, we illustrate our considerations by performing experiments on both artificial and real data, showing in particular how the RBM operates in the ferromagnetic compositional phase.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Full-Field Strain Measurement Integrated with Two Dimension Regression Analysis to Evaluate the Bi-Modulus Elastic Properties of Isotropic and Transversely Isotropic Materials

Background: Measuring the physical properties of shale is critical for optimizing engineering activities such as geothermal energy generation and hydraulic fracturing. Shale is a transversely isotropic material. Furthermore, this material can also include micro and macro cracks at different locations and orientations that cause it to behave differently under tensile or compressive loading. Objective: In this work, a combined experimental–numerical approach is proposed to evaluate the bi-modulus elastic properties of isotropic and transversely isotropic materials. Methods: Full-field strain measurements for a circular disk under diametral compression are integrated with a regression analysis technique to evaluate the elastic properties of bi-modulus materials subjected to tensile and compressive loads using two loading configurations on the same specimen. Digital Image Correlation (DIC) is used to measure the full-field strains. Subsequently, in the case of an isotropic material, a linear least-squares approach is utilized to process the experimentally determined strains in conjunction with analytical expressions of the stress fields (in terms of far-field loading) to determine the elastic modulus E, the shear modulus G, and the Poisson’s ratio $v$. In the case of a transversely isotopic material, such as shale, a finite element model is implemented to determine the stress fields (again in terms of far-field loading), which is followed by repeating the previous regression analysis in an iterative process to estimate the elastic parameters. Results: The results show that the proposed technique successfully provides a complete set of elastic properties as a function of both the loading condition and the principal material directions. The technique is validated by measurements on a known isotropic material and then applied to determine the properties of shale. Conclusion: In this work, the proposed approach is successfully used to calculate the bi-modulus elastic response of poly(methyl meth- acrylate) (PMMA) and shale. As expected, PMMA exhibits an isotropic response with no bi-modulus effect, however, shale exhibits both transverse isotropy and a bi-modulus effect. Therefore, this approach holds promise for investigating the elastic properties of materials like rocks and fiber-reinforced composite laminates as functions of the principal material directions and the loading conditions.

42 ENGINEERING↗
DOE OSTI2016

Genotype × environment interaction analysis of North American shrub willow yield trials confirms superior performance of triploid hybrids

Abstract Development of dedicated bioenergy crop production systems will require accurate yield estimates, which will be important for determining many of the associated environmental and economic impacts of their production. Shrub willow ( Salix spp) is being promoted in areas of the USA and Canada due to its adaption to cool climates and wide genetic diversity available for breeding improvement. Willow breeding in North America is in an early stage, and selection of elite genotypes for commercialization will require testing across broad geographic regions to gain an understanding of how shrub willow interacts with the environment. We analyzed a dataset of first‐rotation shrub willow yields of 16 genotypes across 10 trial environments in the USA and Canada for genotype‐by‐environment interactions using the additive main effects and multiplicative interactions ( AMMI ) model. Mean genotype yields ranged from 5.22 to 8.58 oven‐dry Mg ha −1 yr −1 . Analysis of the main effect of genotype showed that one round of breeding improved yields by as much as 20% over check cultivars and that triploid hybrids, most notably Salix viminalis × S. miyabeana , exhibited superior yields. We also found important variability in genotypic response to environments, which suggests specific adaptability could be exploited among 16 genotypes for yield gains. Strong positive correlations were found between environment main effects and AMMI parameters and growing environment temperatures. These findings demonstrate yield improvements are possible in one generation and will be important for developing cultivar recommendations and for future breeding efforts.

09 BIOMASS FUELS↗
NASA NTRSDate not supplied

Validation of CrIS Ozone and Carbon Oxide Products from CrIS Single-Field-of-View Retrievals

Single Field-of-view Sounder Atmospheric Products (SiFSAP) from Cross-track Infrared Sounder (CrIS) on S-NPP have been developed at NASA Langley Research center, and recently a significant improvement in its trace gases products has been made. These products are derived based on the Principal Component (PC)-based Radiative Transfer Model (PCRTM) and an optimal estimation retrieval method (PCRTM-RA). Use of the PCRTM in this method allows for fast and accurate calculations for thousands of spectral channels under clear and cloudy sky conditions. The use of principal component to compress information from all spectral channels into the PC domain enables to reduce the observational noise and use the information from all hyperspectral infrared channels. The retrieval is made on PC-domain, and temperature, water vapor, trace gases, cloud and surface parameters are retrieved simultaneously. This presentation will present some validation to the SiFSAP ozone (O3) and carbon monoxide (CO) products. Since the SiFSAP has a spatial resolution of about 14 km at nadir, which is better than most global weather and climate models and enables to make process-oriented analysis of the transport of these gases, this study will focus on validation of CO and O3 products under some extreme weather and/or climate events, such as CO emission and transport from large biomass burning, and O3 variation impacted by fire emission, stratospheric intrusion, and tropical cyclones. Data used in our validation include CO and O3 from NASA aircraft campaigns, plus other satellite products such as CO and O3 from AIRS, IASI and TROPOMI, MOPPIT CO and OMPS O3. Some comparison of SiFSAP O3 with the O3 from the fifth-generation ECMWF reanalysis (ERA5) data the NASA Modern-Era Retrospective Analysis for Research and Applications, Version 2 (MERRA-2) will also present. Such a validation not only helps to quantify the performance of the retrievals in these extreme conditions, but also displays the capability of satellite observation to capture the fine-scale spatial pattern of CO and O3 variation.

Xiaozhen Xiong↗
NASA NTRS1997

Particle Scattering in the Resonance Regime: Full-Wave Solution for Axisymmetric Particles with Large Aspect Ratios

Reliable descriptions of the optical properties of clouds and aerosols are essential for studies of radiative transfer in planetary atmospheres. The scattering algorithms provide accurate estimates of these properties for spherical particles with a wide range of sizes and refractive indices, but these methods are not valid for non-spherical particles (e.g., ice crystals, mineral dust, and smoke). Even though a host of methods exist for deriving the optical properties of nonspherical particles that are very small or very large compared with the wavelength, only a few methods are valid in the resonance regime, where the particle dimensions are comparable with the wavelength. Most such methods are not ideal for particles with sharp edges or large axial ratios. We explore the utility of an integral equation approach for deriving the single-scattering optical properties of axisymmetric particles with large axial ratios. The accuracy of this technique is shown for spheres of increasing size parameters and an ensemble of randomly oriented prolate spheroids of size parameter equal to 10.079368. In this last case our results are compared with published results obtained with the T-matrix approach. Next we derive cross sections, single-scattering albedos, and phase functions for cylinders, disks, and spheroids of ice with dimensions extending from the Rayleigh to the geometric optics regime. Compared with those for a standard surface integral equation method, the storage requirement and the computer time needed by this method are reduced, thus making it attractive for generating databases to be used in multiple-scattering calculations. Our results show that water ice disks and cylinders are more strongly absorbing than equivalent volume spheres at most infrared wavelengths. The geometry of these particles also affects the angular dependence of the scattering. Disks and columns with maximum linear dimensions larger than the wavelength scatter much more radiation in the forward and backward directions and much less radiation at intermediate phase angles than equivalent volume spheres.

Zuffada, Cinzia↗
DOE OSTI2016

Electron transfer reactivity of the aqueous iron(IV)–oxo complex. Outer-sphere vs proton-coupled electron transfer

Here, the kinetics of oxidation of organic and inorganic reductants by aqueous iron(IV) ions, Fe IV (H 2 O) 5 O 2+ (hereafter Fe IV aq O 2+ ), are reported. The substrates examined include several water-soluble ferrocenes, hexachloroiridate(III), polypyridyl complexes M(NN) 3 2+ (M = Os, Fe and Ru; NN = phenanthroline, bipyridine and derivatives), HABTS–/ABTS 2– , phenothiazines, Co II (dmgBF 2 ) 2 , macrocyclic nickel(II) complexes, and aqueous cerium(III). Most of the reductants were oxidized cleanly to the corresponding one-electron oxidation products, with the exception of phenothiazines which produced the corresponding oxides in a single-step reaction, and polypyridyl complexes of Fe(II) and Ru(II) that generated ligand-modified products. Fe IV aq O 2+ oxidizes even Ce(III) (E 0 in 1 M HClO 4 = 1.7 V) with a rate constant greater than 10 4 M –1 s –1 . In 0.10 M aqueous HClO 4 at 25 °C, the reactions of Os(phen) 3 2+ (k = 2.5 × 10 5 M –1 s –1 ), IrCl 6 3– (1.6 × 10 6 ), ABTS 2– (4.7 × 10 7 ), and Fe(cp)(C 5 H 4 CH 2 OH) (6.4 × 10 7 ) appear to take place by outer sphere electron transfer (OSET). The rate constants for the oxidation of Os(phen) 3 2+ and of ferrocenes remained unchanged in the acidity range 0.05 < [H+] < 0.10 M, ruling out prior protonation of Fe IV aq O 2+ and further supporting the OSET assignment. A fit to Marcus cross-relation yielded a composite parameter (log k 22 + E 0 Fe /0.059) = 17.2 ± 0.8, where k 22 and E 0 Fe are the self-exchange rate constant and reduction potential, respectively, for the Fe IV aq O 2+ /Fe III aq O + couple. Comparison with literature work suggests k 22 < 10 –5 M –1 s –1 and thus E 0 (Fe IV aq O 2+ /Fe III aq O + ) > 1.3 V. For proton-coupled electron transfer, the reduction potential is estimated at E 0 (Fe IV aq O 2+ , H + /Fe III aq OH 2+ ) ≥ 1.95 V.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2011

Automation of PCXMC and ImPACT for NASA Astronaut Medical Imaging Dose and Risk Tracking

To automate astronaut organ and effective dose calculations from occupational X-ray and computed tomography (CT) examinations incorporating PCXMC and ImPACT tools and to estimate the associated lifetime cancer risk per the National Council on Radiation Protection & Measurements (NCRP) using MATLAB(R). Methods: NASA follows guidance from the NCRP on its operational radiation safety program for astronauts. NCRP Report 142 recommends that astronauts be informed of the cancer risks from reported exposures to ionizing radiation from medical imaging. MATLAB(R) code was written to retrieve exam parameters for medical imaging procedures from a NASA database, calculate associated dose and risk, and return results to the database, using the Microsoft .NET Framework. This code interfaces with the PCXMC executable and emulates the ImPACT Excel spreadsheet to calculate organ doses from X-rays and CTs, respectively, eliminating the need to utilize the PCXMC graphical user interface (except for a few special cases) and the ImPACT spreadsheet. Results: Using MATLAB(R) code to interface with PCXMC and replicate ImPACT dose calculation allowed for rapid evaluation of multiple medical imaging exams. The user inputs the exam parameter data into the database and runs the code. Based on the imaging modality and input parameters, the organ doses are calculated. Output files are created for record, and organ doses, effective dose, and cancer risks associated with each exam are written to the database. Annual and post-flight exposure reports, which are used by the flight surgeon to brief the astronaut, are generated from the database. Conclusions: Automating PCXMC and ImPACT for evaluation of NASA astronaut medical imaging radiation procedures allowed for a traceable and rapid method for tracking projected cancer risks associated with over 12,000 exposures. This code will be used to evaluate future medical radiation exposures, and can easily be modified to accommodate changes to the risk calculation procedure.

Bahadori, Amir↗