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NASA NTRS2022

Un-Numbered Operational Areas PRL 229 Railroad Tie Disposal Area Pond Confirmation Sampling Report

This Confirmatory Sampling (CS) Report (CSR) was prepared for the National Aeronautics and Space Administration (NASA), Kennedy Space Center (KSC), Florida in accordance with the CS Work Plan (CSWP) (HGL, 2022a). The CSR summarizes investigation activities performed on the Railroad Tie Disposal Area (RTDA) of the Un-Numbered Operational Areas (UNOA), Potential Release Location (PRL) 229 located at KSC. HydroGeoLogic, Inc. (HGL) prepared this report under Contract Number 80KSC019D0012. The purpose of the CSR is to provide information to evaluate the level of potential contamination in surface water and sediment samples collected from the RTDA PRL 229 Pond and determine if contaminants pose unacceptable risks to ecological receptors. The CSR provides analytical data of 10 sets of surface water and sediment samples collected in 2021. Surface water samples were analyzed for volatile organic compounds (VOCs), semi-volatile organic compounds (SVOCs), polynuclear aromatic hydrocarbon (PAHs), metals, hardness, and salinity, while sediment samples were analyzed for metals, total organic carbon (TOC), SVOCs, PAHs, and total petroleum hydrocarbons (TPH). The CSR includes a Screening Level Ecological Risk Assessment (SLERA) conducted under KSC’s Resource Conservation and Recovery Act (RCRA) Corrective Action Program to determine if unacceptable risks to ecological receptors exist at PRL 229 Pond. Metals and PAHs were detected in surface water samples, including detections of antimony, arsenic, barium, calcium, copper, lead, magnesium, thallium, zinc, anthracene, benzo(a)anthracene, benzo(a)pyrene, benzo(b)fluoranthene, benzo(g,h,i)perylene, benzo(k)fluoranthene, chrysene, dibenzo(a,h)anthracene, fluoranthene, indeno(1,2,3-c,d)pyrene and pyrene. Based on measured salinity (1.03 to 1.21 parts per thousand), the pond was identified as freshwater. Sediment analytical results also contained detections of metals and PAHs, including antimony, arsenic, barium, beryllium, cadmium, chromium, copper, lead, mercury, nickel, selenium, thallium, zinc, anthracene benzo(a)anthracene, benzo(a)pyrene, benzo(b)fluoranthene, benzo(g,h,i)perylene, benzo(k)fluoranthene, chrysene, dibenzo(a,h)anthracene, fluoranthene, indeno(1,2,3-c,d)pyrene and pyrene. Potential risks to ecological receptors were evaluated in accordance with the SLERA Work Plan and the Decision Process Document for the Resource Conservation and Recovery Act (RCRA) Corrective Action Program at KSC (DPD) (Geosyntec, 2019), and using the 2021 sediment and surface water analytical results. Potential ecological receptors evaluated in the SLERA include the aquatic community, benthic invertebrates, aquatic birds, and aquatic mammals. The SLERA included Steps 2a through 2c of the Ecological Risk Assessment (ERA) process in accordance with the DPD. Using multiple lines of evidence, the SLERA concluded that many of the detected analytes are present at concentrations similar to those in background or reference locations at KSC, and/or at concentrations that would not pose a significant risk to ecological communities. There are no screening values available for the avian community, and PAHs are bioaccumulative compounds. For this reason, food web modeling was completed as a supplement to Step 2c to provide a quantitative evaluation of this exposure pathway. Food web modeling indicates that PAHs are unlikely to pose a risk to birds exposed to site sediment and surface water. Based on the results of the SLERA, the contaminants in sediment and surface water pose no to minimal risk to the ecological communities that could live or forage at the site. Based on the results of the SLERA, no further study is recommended for the RTDA Pond at PRL 229.

Confirmation Sampling↗
DOE OSTI2025

The short-term comprehensive impact of the phase-out of global coal combustion on air pollution and climate change

With the continuous intensification of global warming, the reduction and ultimate phase-out of coal combustion is an inevitable trend in the future global energy transformation. This study comprehensively analyzed the impact of phasing out coal combustion on global emissions and concentrations of air pollutants, radiative fluxes, meteorology and climate using Community Earth System Model 2 (CESM2). The results indicate that after the global phase-out of coal combustion, there is a marked decrease in the concentrations of sulfur dioxide (SO 2 ), nitrogen oxides (NO x ) and fine particulate matter (PM 2.5 ), with some regions experiencing a reduction of exceeding 50%. There is no significant change in global ozone (O 3 ) concentration. There are decreasing AOD and positive radiative fluxes globally in the short term, though the cloud contributes minor negative radiative fluxes. The global air temperature may increase by approximately (0.02 ± 0.15) °C on average with regional and seasonal variations, and the precipitation may potentially increase by approximately (2.7 ± 40.6) mm yr −1 globally and over 20% in equatorial regions in the short term. But combined with the decreasing trend of cloud water content in the Northern Hemisphere, it indicates a potential increase in the extremity of precipitation events. In conclusion, this study provides references for global control of air pollution, mitigation strategies of climate change, and transformation of energy structures under the objective of “carbon neutrality”, such as focusing on the negative climate impacts of exacerbating regional warming and increasing extreme precipitation resulting from the rapid reduction of aerosols in the short term.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2016

Rationalizing the suitability of rhodamines as chromophores in dye-sensitized solar cells: A systematic molecular design study

Here, rhodamines are chromophores that are employed in many dye applications. Their strong optical absorption in the visible region of the electromagnetic spectrum renders them attractive dye candidates for dye-sensitized solar cells (DSCs). However, they have not yet been systematically tested in DSCs as single- or co-sensitizers. Recent advances in concerted experimental and computational workflows involving molecular design protocols can afford a better understanding of the molecular origins of the optoelectronic properties in these sensitizers. Herein, we examine the suitability of rhodamines R560 (1), R575 (2), R590 (3), R610 (4), R620 (5), R640 (6), and R3B (7) as chromophores in co-sensitized DSCs. Our study follows a stepwise approach. Initially, structural and optical properties of the dyes are investigated by experimental and computational methods to reveal structure-property relationships and other useful features for DSC applications. Subsequently, 1-7 are investigated at the dye···TiO 2 interface, both by calculations of dye-adsorption onto the surface of a modeled (TiO 2 ) 9 cluster, and by experimental studies of dye-adsorption on TiO 2 . For that purpose, a selection of rhodamine dyes are paired together (1 and 5) and (1 and 7) for co-sensitization, among which 5 is also co-adsorbed with a fluorescein dye in order to explore chemical compatibility factors. The best dye candidates are identified from the findings of these adsorption studies in terms of dye aggregation, anchoring modes, and panchromatic response. Despite their promising dye…TiO 2 adsorption and optical prospects, our results show that rhodamines lack a suitable intramolecular charge transfer pathway for dye-to-TiO 2 electron injection to occur, thus precluding their photovoltaic function as DSC dyes. Our results are then assessed against ostensibly disparate reports of rhodamines performing successfully in DSC devices; this comparison necessitated the internal reproduction of previously reported co-sensitization experiments on 2 with the industrial standard reference dye, N3. We achieve reconciliation between our results and those in the literature by reasoning that while rhodamines cannot deliver photovoltaic function in DSCs in their own right, they can either act to facilitate or deplete the photovoltaic output of a DSC indirectly by affecting the TiO 2 adsorption prospects of a photovoltaic-active dye with which a rhodamine is co-sensitized.

14 SOLAR ENERGY↗
DOE OSTI2019

An Accurate Fast Fluid Dynamics Model for Data Center Applications

Traditional CFD is broadly useful in the design and operation of reliable and efficient data centers. It is nevertheless computationally expensive, particularly when employed for design optimization, which usually requires multiple simulations. To speed-up calculations while retaining essential airflow physics, several researchers have turned to an alternative CFD methodology, namely, fast fluid dynamics (FFD). FFD has been reported to be much faster than traditional CFD, but at an assumed (acceptable) trade-off of reduced accuracy. However, a recent comparison of FFD and traditional CFD for data center plenum applications produced nearly indistinguishable results and suggested that previously-reported FFD/traditional-CFD differences were due primarily to inconsistent: 1) advection schemes, 2) computational grids, and 3) turbulence models. The present paper extends this FFD/traditional-CFD comparison to the data center whitespace and confirms the finding that a true like-for-like comparison produces nearly identical predictions. Our FFD implementation utilizes a first-order upwind finite-volume scheme for advection like traditional CFD, so alternative advection schemes (e.g., semi-Lagrangian) are not considered further here. Likewise, the effect of grid choice on traditional-CFD predictions is well known. However, the effect of turbulence model for data center applications has not been reported extensively so we do consider this topic further here. We compare the standard k-e and a simpler algebraic model to benchmark experimental data from a real data center. We find that the algebraic turbulence model predicts rack-inlet temperatures at a similar level-of-accuracy as the k-e model for our fairly-simple-airflow reference data center.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Comparing simulated demand flexibility against actual performance in commercial office buildings

Commercial building energy benchmarking has been used as a mechanism to evaluate energy use of a single building over time, relative to other similar buildings, or to simulations of a reference building conforming to various energy standards. Lack of empirical demand flexibility data and consistent flexibility metrics has limited the ability to compare demand flexibility performance with estimated demand flexibility in buildings. In this study, we collected demand response performance data for a total of 831 demand response events from 192 sites as a first step to build such a building demand flexibility dataset, and propose a standard core data schema to consolidate field data from different sources. We also performed parametric simulations of a control strategy called “global temperature adjustment” using commercial office prototype building models. We then compared the simulated demand flexibility performance against the actual data for offices with global temperature adjustment strategy implemented. During demand response events with an average outside air temperature of 34 °C (range 23 °C–42 °C), the measured demand decrease intensity of the demand flexibility metrics were 6.1 watts per square meter (W/m 2 ), 10.0 W/m 2 , 11.1 W/m 2 , 7.1 W/m 2 , and 4.7 W/m 2 for small, small–medium, medium, medium–large, and large office buildings, respectively. Compared to the measured data in medium- and large-size buildings, the simulated demand decrease intensity was 0.7 W/m 2 (17%) lower on average. The discrepancy between simulated and measured peak demand intensities fell within one standard deviation of the mean measured data. Here, the comparison results validate the credibility of simulations in capturing real building data for assessing the technical potential of building demand flexibility.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2019

Adiabatic Heating in Modular Plasticity Models

Plastic deformations in metals are dissipative. Some fraction of the dissipated mechanical energy (plastic work) is converted into thermal energy and serves as a heat source. In cases where the heat cannot be readily transferred to the environment, the local temperature will increase thereby producing variations in mechanical behaviors associated with temperature-dependent properties (e.g. thermal softening due to decreasing yield strengths). This issue is often referred to as "adiabatic heating as an adiabatic temperature condition corresponds to the limiting case where no heat transfer takes place. The impact of converting plastic work into heat on the mechanical response of metals has been long studied. Nonetheless, it still remains an issue. For instance, with respect to ductile failure, the second Sandia Fracture Challenge noted that accounting for plastic heat generation was necessary for predictions under dynamic loading conditions. Furthermore, both experimental and modeling efforts continue to be pursued to better describe and understand the effect of plastic work conversion into heat on structural responses. Noting the need for capturing plastic work conversion into heat in structural analyses, a simple and fairly traditional representation of these responses has been added into existing modular plasticity models in the Library of Advanced Materials for Engineering (LAME). Here, these capabilities are briefly described with the underlying theory and numerical implementation discussed in Sections 2 and 3, respectively. Examples of syntax are given in Section 4 and some verification exercises are found in Section 5. Simple structural analyses are presented in Section 6 to briefly highlight the impact of these features and concluding thoughts are given.

36 MATERIALS SCIENCE↗
NASA NTRS2012

Laboratory Studies of Charging Properties of Dust Grains in Astrophysical/Planetary Environments

Dust grains in various astrophysical environments are generally charged electrostatically by photoelectric emissions with UV/X-ray radiation, as well as by electron/ion impact. Knowledge of physical and optical properties of individual dust grains is required for understanding of the physical and dynamical processes in space environments and the role of dust in formation of stellar and planetary systems. In this paper we focus on charging of individual micron/submicron dust grains by processes that include: (a) UV photoelectric emissions involving incident photon energies higher than the work function of the material and b) electron impact, where low energy electrons are scattered or stick to the dust grains, thereby charging the dust grains negatively, and at sufficiently high energies the incident electrons penetrate the grain leading to excitation and emission of electrons referred to as secondary electron emission (SEE). It is well accepted that the charging properties of individual micron/submicron size dust grains are expected to be substantially different from the bulk materials. However, no viable models for calculation of the charging properties of individual micron size dust grains are available at the present time. Therefore, the photoelectric yields, and secondary electron emission yields of micron-size dust grains have to be obtained by experimental methods. Currently, very limited experimental data are available for charging of individual micron-size dust grains. Our experimental results, obtained on individual, micron-size dust grains levitated in an electrodynamic balance facility (at NASA-MSFC), show that: (1) The measured photoelectric yields are substantially higher than the bulk values given in the literature and indicate a particle size dependence with larger particles having order-of-magnitude higher values than for submicron-size grains; (2) dust charging by low energy electron impact is a complex process. Also, our measurements indicate that the electron impact may lead to charging or discharging of dust grains depending upon the grain size, surface potential, electron energy, electron flux, grain composition, and configuration (e.g. Abbas et al, 2010). Laboratory measurements on charging of analogs of the interstellar dust as well as Apollo 11 dust grains conducted at the NASA-MSFC Dusty Plasma Lab. are presented here

Tankosic, D.↗
DOE OSTI2023

2022 LANL Radionuclide Air Emissions Report (Rev. 2)

This report describes the emissions of airborne radionuclides from operations at Los Alamos National Laboratory (LANL) for calendar year 2022 and the resulting off-site dose from these emissions. This document fulfills the requirements established by the National Emissions Standards for Hazardous Air Pollutants in 40 CFR 61, Subpart H – Emissions of Radionuclides other than Radon from Department of Energy Facilities, commonly referred to as the Radionuclide NESHAP or Rad-NESHAP. Compliance with this regulation and preparation of this document is the responsibility of LANL’s Rad NESHAP compliance program, which is part of the Environmental Protection and Compliance (EPC) Division. The information in this report is required under the Clean Air Act and is being submitted to the U.S. Environmental Protection Agency (EPA) Headquarters and EPA Region 6. The highest effective dose equivalent (EDE) to an off-site member of the public was calculated using procedures specified by the EPA and described in this report. LANL’s EDE was 0.45 for 2022. The annual limit is 10 millirem per year, established by the EPA in 40 CFR 61 Subpart H. All measured air emissions are modeled to a single location, known as the Maximally Exposed Individual (MEI). During calendar year 2022, LANL continuously monitored radionuclide emissions at 27 “major” release points, or stacks. The Laboratory estimates emissions from an additional 34 “minor” release points using radionuclide usage source terms in lieu of stack monitoring. Also, LANL uses an EPA approved network of air samplers around the Laboratory perimeter to monitor ambient airborne levels of radionuclides. To provide data for dispersion modeling and dose assessment, LANL maintains and operates several meteorological monitoring towers. From these various systems, a comprehensive evaluation is conducted to calculate the MEI dose for the Laboratory. The MEI can be any member of the public at any off-site location where there is a residence, school, business, or office. In 2022, this MEI location was a business at 95 Entrada Drive, located in the eastern end of Los Alamos town site. The primary contributors to the off-site dose at this location are the ambient air data at that location combined with radioactive gas emissions from the LANSCE facility and the collected potential emissions from unmonitored (minor) sources. Overall, the MEI dose in 2022 is similar to that which has been observed in recent years, and it remains well below the EPA’s 10 millirem per year limit. Doses reported to the EPA for the past 10 years are shown in Table E1.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Negative Cooperativity in the Nitrogenase Fe Protein Electron Delivery Cycle

Nitrogenase catalyzes the ATP-dependent reduction of dinitrogen (N2) to two ammonia (NH3) molecules. Catalysis involves the participation of two protein components designated the MoFe and Fe proteins. Electron transfer (ET) from the Fe protein to the catalytic MoFe protein involves a series of synchronized events requiring the transient association of one Fe protein with each aß half of the MoFe protein. This process is referred to as the Fe protein cycle and includes: binding of two ATP to an Fe protein, association of an Fe protein with the MoFe protein, ET from the Fe protein to the MoFe protein, hydrolysis of two ATP to two ADP and two Pi for each ET, Pi release, and dissociation of oxidized Fe protein-(ADP)2 from the MoFe protein. Because the MoFe protein tetramer has two separate aß active units, it has the capacity to participate in two independent Fe protein cycles. The present work examines whether the two catalytic halves of an individual MoFe protein function independently or, instead, communicate with each other during catalysis. Kinetic analyses of ET, ATP hydrolysis, and Pi release during the pre-steady state phase indicate that the two halves of the complex in fact cooperate. A global fit of the data is consistent with a two-branch negative-cooperativity kinetic model. A possible mechanism for communication between the two halves of nitrogenase is suggested by normal-mode calculations suggesting correlated and anti-correlated motions between the two nitrogenase halves.

Danyal, Karamatullah↗
DOE OSTI2017

Theory of the spin-Seebeck effect at a topological-insulator/ferromagnetic-insulator interface

The spin-Seebeck effect refers to voltage signals induced in metals by thermally driven spin currents in adjacent magnetic systems. We present a theory of the spin-Seebeck signal in the case where the conductor that supports the voltage signal is the topologically protected two-dimensional surface-state system at the interface between a ferromagnetic insulator (FI) and a topological insulator (TI). Our theory uses a Dirac model for the TI surface states and assumes Heisenberg exchange coupling between the TI quasiparticles and the FI magnetization. The spin-Seebeck voltage is induced by the TI surface states scattering off the nonequilibrium magnon population at the surface of the semi-infinite thermally driven FI. Our theory is readily generalized to spin-Seebeck voltages in any two-dimensional conductor that is exchange-coupled to the surface of a FI. Surface-state carrier-density-dependent signal strengths calculated using Bi 2 Te 3 and yttrium iron garnet material parameters are consistent with recent experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

SU-E-J-85: Leave-One-Out Perturbation (LOOP) Fitting Algorithm for Absolute Dose Film Calibration

Purpose: To introduce an outliers-recognition fitting routine for film dosimetry. It cannot only be flexible with any linear and non-linear regression but also can provide information for the minimal number of sampling points, critical sampling distributions and evaluating analytical functions for absolute film-dose calibration. Methods: The technique, leave-one-out (LOO) cross validation, is often used for statistical analyses on model performance. We used LOO analyses with perturbed bootstrap fitting called leave-one-out perturbation (LOOP) for film-dose calibration . Given a threshold, the LOO process detects unfit points (“outliers”) compared to other cohorts, and a bootstrap fitting process follows to seek any possibilities of using perturbations for further improvement. After that outliers were reconfirmed by a traditional t-test statistics and eliminated, then another LOOP feedback resulted in the final. An over-sampled film-dose- calibration dataset was collected as a reference (dose range: 0-800cGy), and various simulated conditions for outliers and sampling distributions were derived from the reference. Comparisons over the various conditions were made, and the performance of fitting functions, polynomial and rational functions, were evaluated. Results: (1) LOOP can prove its sensitive outlier-recognition by its statistical correlation to an exceptional better goodness-of-fit as outliers being left-out. (2) With sufficient statistical information, the LOOP can correct outliers under some low-sampling conditions that other “robust fits”, e.g. Least Absolute Residuals, cannot. (3) Complete cross-validated analyses of LOOP indicate that the function of rational type demonstrates a much superior performance compared to the polynomial. Even with 5 data points including one outlier, using LOOP with rational function can restore more than a 95% value back to its reference values, while the polynomial fitting completely failed under the same conditions. Conclusion: LOOP can cooperate with any fitting routine functioning as a “robust fit”. In addition, it can be set as a benchmark for film-dose calibration fitting performance.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

WE-G-18C-02: Estimation of Optimal B-Value Set for Obtaining Apparent Diffusion Coefficient Free From Perfusion in Non-Small Cell Lung Cancer

Purpose: Diffusion-weighted MRI (DW-MRI) is increasingly being investigated for radiotherapy planning and response assessment. Selection of a limited number of b-values in DW-MRI is important to keep geometrical variations low and imaging time short. We investigated various b-value sets to determine an optimal set for obtaining monoexponential apparent diffusion coefficient (ADC) close to perfusion-insensitive intravoxel incoherent motion (IVIM) model ADC (ADC IVIM ) in nonsmall cell lung cancer. Methods: Seven patients had 27 DW-MRI scans before and during radiotherapy in a 1.5T scanner. Respiratory triggering was applied to the echo-planar DW-MRI with TR=4500ms approximately, TE=74ms, pixel size=1.98X1.98mm{sub 2}, slice thickness=4–6mm and 7 axial slices. Diffusion gradients were applied to all three axes producing traceweighted images with eight b-values of 0–1000μs/μm{sup 2}. Monoexponential model ADC values using various b-value sets were compared to ADC IVIM using all b-values. To compare the relative noise in ADC maps, intra-scan coefficient of variation (CV) of active tumor volumes was computed. Results: ADC IVIM , perfusion coefficient and perfusion fraction for tumor volumes were in the range of 880-1622 μm{sup 2}/s, 8119-33834 μm{sup 2}/s and 0.104–0.349, respectively. ADC values using sets of 250, 800 and 1000; 250, 650 and 1000; and 250–1000μs/μm{sup 2} only were not significantly different from ADC IVIM (p>0.05, paired t-test). Error in ADC values for 0–1000, 50–1000, 100–1000, 250–1000, 500–1000, and three b-value sets- 250, 500 and 1000; 250, 650 and 1000; and 250, 800 and 1000μs/μm{sup 2} were 15.0, 9.4, 5.6, 1.4, 11.7, 3.7, 2.0 and 0.2% relative to the reference-standard ADC IVIM , respectively. Mean intrascan CV was 20.2, 20.9, 21.9, 24.9, 32.6, 25.8, 25.4 and 24.8%, respectively, whereas that for ADC IVIM was 23.3%. Conclusion: ADC values of two 3 b-value sets (250, 650 and 1000; and 250, 800 and 1000μs/μm{sup 2}) approached ADC IVIM , with relative noise comparable to that of ADC IVIM . These sets may be used to obtain perfusion-insensitive ADC values in lung tumors. E. Weiss: Funding through Varian Medical Systems and Philips Oncology Systems, UpToDate royalties. G. Hugo: NIH R01CA166119, P01 CA116602, NHMRC Project Grant.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

A prototype, glassless densitometer traceable to primary optical standards for quantitative radiochromic film dosimetry

Purpose: To evaluate a prototype densitometer traceable to primary optical standards and compare its performance to an EPSON Expression{sup ®} 10000XL flatbed scanner (the Epson) for quantitative radiochromic film (RCF) dosimetry. Methods: A prototype traceable laser densitometry system (LDS) was developed to mitigate common film scanning artifacts, such as positional scan dependence and high noise in low-dose regions, by performing point-based measurements of RCF suspended in free-space using coherent light. The LDS and the Epson optical absorbance scales were calibrated up to 3 AU, using reference materials calibrated at a primary standards laboratory and a scanner calibration factor (SCF). Calibrated optical density (OD) was determined for 96 Gafchromic{sup ®} EBT3 film segments before and after irradiation to one of 16 dose levels between 0 and 10 Gy, exposed to {sup 60}Co in a polymethyl-methacrylate (PMMA) phantom. The sensitivity was determined at each dose level and at two rotationally orthogonal readout orientations to obtain the sensitometric response of each RCF dosimetry system. LDS rotational scanning dependence was measured at nine angles between 0°and 180°, due to the expected interference between coherent light and polarizing EBT3 material. The response curves were fit to the analytic functions predicted by two physical response models: the two-parameter single-hit model and the four-parameter percolation model. Results: The LDS and the Epson absorbance measurements were linear to primary optical standards to within 0.2% and 0.3% up to 2 and 1 AU, respectively. At higher densities, the LDS had an over-response (2.5% at 3 AU) and the Epson an under-response (3.1% and 9.8% at 2 and 3 AU, respectively). The LDS and the Epson SCF over the applicable range were 0.968% ± 0.2% and 1.561% ± 0.3%, respectively. The positional scan dependence was evaluated on each digitizer and shown to be mitigated on the LDS, as compared to the Epson. Maximum EBT3 rotational dependence was found to have a strong dependence on dose (0.1% and 34% at 30 mGy and 5 Gy, respectively). The preferred EBT3 polymerization axis angle was constant within experimental uncertainties. In its most sensitive orientation, the LDS-measured EBT3 sensitivity was 7.13 × 10{sup −4} ± 9.2 × 10{sup −6} AU/mGy, which represented a 4.5 fold increase over the Epson of 1.58 × 10{sup −4} ± 9.8 × 10{sup −6} AU/mGy. To first order approximations, EBT3 response was linear up to 500 mGy to within 0.80% and to within 7.5% for the most sensitive LDS and the Epson orientations, respectively. The corresponding single-hit and percolation model relative residual norms were 0.082 and 0.074 for LDS as compared to 0.29 and 0.18 for the Epson, which represented a significant increase in LDS-measured agreement with the simple physical model. Less sensitive LDS and the Epson orientations showed a marked decrease in the physical model agreement, which suggested that suboptimal readout device characteristics may be the origin of the complex sensitometric functional forms currently required for accurate RCF dosimetry. Conclusions: The prototype densitometer was shown to be superior to a conventional scanner for quantitative RCF dosimetry based on physical models of film response. The Epson was shown to be a reliable tool for routine RCF dosimetry in a clinical setting, yet calibration to primary optical standards did not mitigate the necessity for complex, empirical functional form fitting.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Accounting for Training Data Error in Machine Learning Applied to Earth Observations

Remote sensing, or Earth Observation (EO), is increasingly used to understand Earth system dynamics and create continuous and categorical maps of biophysical properties and land cover, especially based on recent advances in machine learning (ML). ML models typically require large, spatially explicit training datasets to make accurate predictions. Training data (TD) are typically generated by digitizing polygons on high spatial-resolution imagery, by collecting in situ data, or by using pre-existing datasets. TD are often assumed to accurately represent the truth, but in practice almost always have error, stemming from (1) sample design, and (2) sample collection errors. The latter is particularly relevant for image-interpreted TD, an increasingly commonly used method due to its practicality and the increasing training sample size requirements of modern ML algorithms. TD errors can cause substantial errors in the maps created using ML algorithms, which may impact map use and interpretation. Despite these potential errors and their real-world consequences for map-based decisions, TD error is often not accounted for or reported in EO research. Here we review the current practices for collecting and handling TD. We identify the sources of TD error, and illustrate their impacts using several case studies representing different EO applications (infrastructure mapping, global surface flux estimates, and agricultural monitoring), and provide guidelines for minimizing and accounting for TD errors. To harmonize terminology, we distinguish TD from three other classes of data that should be used to create and assess ML models: training reference data, used to assess the quality of TD during data generation; validation data, used to iteratively improve models; and map reference data, used only for final accuracy assessment. We focus primarily on TD, but our advice is generally applicable to all four classes, and we ground our review in established best practices for map accuracy assessment literature. EO researchers should start by determining the tolerable levels of map error and appropriate error metrics. Next, TD error should be minimized during sample design by choosing a representative spatio-temporal collection strategy, by using spatially and temporally relevant imagery and ancillary data sources during TD creation, and by selecting a set of legend definitions supported by the data. Furthermore, TD error can be minimized during the collection of individual samples by using consensus-based collection strategies, by directly comparing interpreted training observations against expert-generated training reference data to derive TD error metrics, and by providing image interpreters with thorough application-specific training. We strongly advise that TD error is incorporated in model outputs, either directly in bias and variance estimates or, at a minimum, by documenting the sources and implications of error. TD should be fully documented and made available via an open TD repository, allowing others to replicate and assess its use. To guide researchers in this process, we propose three tiers of TD error accounting standards. Finally, we advise researchers to clearly communicate the magnitude and impacts of TD error on map outputs, with specific consideration given to the likely map audience.

58 GEOSCIENCES↗
NASA NTRS1992

Atmospheric correction of remotely sensed image data by a simplified model

The interaction of radiation with the atmosphere is complex and has proved difficult to calculate without reference to measurements made at or close to the time and location of interest. In this paper we describe the use of data from an airborne-tracking sunphotometer mounted on a NASA C-130 aircraft to derive optical properties of the atmospheric aerosols above the aircraft when it is on the ground as well as when the aircraft is at altitude collecting remote sensing data. Furthermore, we describe the use of these optical properties for quantitative atmospheric correction of Landsat Thematic Mapper (TM) and NS001 TM simulator radiances in a simplified radiative transfer model appropriate for each pixel of entire images. Both qualitative and quantitative comparisons of results from use of the model show it provides good to excellent correction for atmospheric effects in TM and NS001 TM simulator data. Quantitative comparisons with measurements of surface radiances measured near the time of the TM overpass showed agreement within a few percent for bands 2, 3, and 4. Band 1 yielded radiances within 15 percent of the surface radiances. We think the simplified atmospheric correction model shows great promise for applying atmospheric corrections to entire images instead of individual points within images to yield surface radiances within a few percent in a computationally efficient manner.

Wrigley, R. C.↗
NASA NTRS2022

Multi-Frequency Radiometer-Based Soil Moisture Retrieval and Algorithm Parameterization Using In Situ Sites

L-band brightness temperature (TB) has been shown to provide the best sensitivity to soil moisture (SM) although C- and X-band based products offer a longer time-series from satellite-based measurements. Currently, global coverage SM is routinely produced from spaceborne measurements using all three frequency bands, but despite continued validation efforts of the products, the relative characteristics and performance of these observations have not been fully established. Therefore, this study focused on the parametrization of SM retrieval algorithms at L-, C- and X-bands using TB observations from the L-band radiometer on NASA's SM Active Passive (SMAP) mission and the C- and X-band channels of JAXA's Advanced Microwave Scanning Radiometer 2 (AMSR2) onboard the GCOM-W satellite. These can be applied in global SM retrieval algorithms using either one of the frequencies or a combination of them. The reference in situ SM data was obtained from 12 core validation sites across various land cover types around the world. The investigation highlighted the known challenges of retrieving SM from C- and X-band data compared to the higher sensitivity of the L-band data. Even with a site-specific retrieval algorithm parameterization, the mean correlation of the C- and X-band retrievals for the core validation site SM measurement were much lower than that for L-band, being 0.52 (0.54) and 0.45 (0.47) for vertical (horizontal) polarization, respectively, while for the L-band retrieval the corresponding values were 0.81 (0.77). The parameterization exercise showed that matching the C- and X-band TB measurements with an emission model was not difficult; the problem was relating the observations to SM under the influence of large roughness and vegetation effects. As a result, parameter optimization produced values for some sites that were not realistic or did not allow any practical sensitivity to SM at C- and X-band. Considering the L-band observations, the parameter optimization resulted in superior bias performance as compared to the operational SMAP product parameterization, but the sensitivity to SM changes (R and unbiased root mean square difference) did not improve markedly, or in some cases degraded at the expense of a smaller bias.

passive microwave↗
DOE OSTI2023

Temporal Ni K-Edge X-ray Absorption Spectroscopy Study Reveals the Kinetics of the Ni Redox Behavior of the Iron-Nickel Oxide Bimetallic OER Catalyst

Operando X-ray absorption spectroscopy (XAS) can be utilized to probe the phase and structural changes of FeNiOx and similar transition metal oxide electrocatalysts during electrocatalytic reactions. However, capturing the temporal changes occurring in the operando chemistry of electrocatalysts has been little studied. Here, in this work, we successfully capture the time-resolved changes at the Ni K-edge for both the X-ray absorption near-edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) regions of an aqueous phase synthesized FeNiO x bimetallic nanoparticle electrocatalyst. During a stepped voltage experiment, the temporal change in the Ni K-edge was observed as the applied voltage was stepped from 0.7 to 0.8 V versus the silver/silver chloride reference electrode, and the change observed is associated with the Ni redox transition from the 2+ to 3+/4+ oxidation state. Individual XAS spectra were obtained in 90 s, and a total of 9 scans post voltage step showed a unique transition from a hydroxide to an oxyhydroxide phase. The shift in absorption edge energy position and the changes in spectral shape for individual scans explain the typically observed broadening of the Ni K-edge XANES spectrum during time-averaged operando XAS, and a kinetic analysis revealed a first-order observed rate constant, |k obs |, of 0.00426 s –1 and a half-life (t 1/2 ) of 163 s. Multivariate curve resolution-alternating least squares analysis followed by linear combination fitting analysis for time-averaged versus time-resolved Ni K-edge changes upon voltage step show distinct differences in estimated contributions from Ni 2+ oxide/hydroxide phases. Detailed EXAFS modeling shows the phase transition from hydroxide to oxyhydroxide on top of the unchanged metallic core.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Advanced Newton methods for geodynamical models of Stokes flow with viscoplastic rheologies

Strain localization and resulting plasticity and failure play an important role in the evolution of the lithosphere. These phenomena are commonly modeled by Stokes flows with viscoplastic rheologies. The nonlinearities of these rheologies make the numerical solution of the resulting systems challenging, and iterative methods often converge slowly or not at all. Yet accurate solutions are critical for representing the physics. Moreover, for some rheology laws, aspects of solvability are still unknown. We study a basic but representative viscoplastic rheology law. The law involves a yield stress that is independent of the dynamic pressure, referred to as von Mises yield criterion. Two commonly used variants, perfect/ideal and composite viscoplasticity, are compared. We derive both variants from energy minimization principles, and we use this perspective to argue when solutions are unique. We propose a new stress-velocity Newton solution algorithm that treats the stress as an independent variable during the Newton linearization but requires solution only of Stokes systems that are of the usual velocity-pressure form. To study different solution algorithms, we implement 2-D and 3-D finite element discretizations, and we generate Stokes problems with up to 7 orders of magnitude viscosity contrasts, in which compression or tension results in significant nonlinear localization effects. Comparing the performance of the proposed Newton method with the standard Newton method and the Picard fixed-point method, we observe a significant reduction in the number of iterations and improved stability with respect to problem nonlinearity, mesh refinement, and the polynomial order of the discretization.

Rudi, Johann↗