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DOE OSTI2022

Ocean circulation and climate variability in the northern South China Sea during the Greek Minimum derived from coral Δ 14 C and Sr/Ca records

Ocean circulation transports heat, salt and nutrients, and has profound impacts on the marine environment and climate change. However, the seasonal to centennial variations of the paleocirculation of the South China Sea (SCS) and their driving forces are still unclear due to limited records. Here we reconstructed a high-resolution Δ 14 C record of a coral from Sanya to investigate the seasonal variations of the SCS ocean circulation around 2300 cal yr BP during a grand solar minimum (GSM) period. The seasonal Δ 14 C variability shows the influence of coastal upwelling caused by the East Asian Summer Monsoon (EASM) in summer and the effect of water intrusion from the western Pacific Ocean driven by the Kuroshio Intrusion (KI) in winter. Here we compiled the marine radiocarbon reservoir correction (ΔR) records since 2500 cal yr BP, which indicate a gradual decrease of upwelling significantly correlated with the EASM. Comparisons with other climate records suggest that both the EASM and KI may regulate the ocean circulation variability on centennial time scales. As a good index of the sea surface temperature (SST), our Sr/Ca record and spectral analysis results show a low temperature and a low frequency of El Niño-Southern Oscillation (ENSO) events around 2300 cal yr BP. Moreover, the composite coral Sr/Ca-SST and ENSO index records since 2500 cal yr BP show relatively low SST and weak ENSO during GSMs, supporting the modulation of tropical SST and ENSO by solar activity. Our study has provided high-resolution proxy data and revealed the driving forces of ocean circulation and climate change in the SCS at multiple time scales, which should be considered in further modeling work.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2010

Assessment of Aerosol Distributions from GEOS-5 Using the CALIPSO Feature Mask

A-train sensors such as MODIS, MISR, and CALIPSO are used to determine aerosol properties, and in the process a means of estimating aerosol type (e.g. smoke vs. dust). Correct classification of aerosol type is important for climate assessment, air quality applications, and for comparisons and analysis with aerosol transport models. The Aerosols-Clouds-Ecosystems (ACE) satellite mission proposed in the NRC Decadal Survey describes a next generation aerosol and cloud suite similar to the current A-train, including a lidar. The future ACE lidar must be able to determine aerosol type effectively in conjunction with modeling activities to achieve ACE objectives. Here we examine the current capabilities of CALIPSO and the NASA Goddard Earth Observing System general circulation model and data assimilation system (GEOS-5), to place future ACE needs in context. The CALIPSO level 2 feature mask includes vertical profiles of aerosol layers classified by type. GEOS-5 provides global 3D aerosol mass for sulfate, sea salt, dust, and black and organic carbon. A GEOS aerosol scene classification algorithm has been developed to provide estimates of aerosol mixtures and extinction profiles along the CALIPSO orbit track. In previous work, initial comparisons between GEOS-5 derived aerosol mixtures and CALIPSO derived aerosol types were presented for July 2007. In general, the results showed that model and lidar derived aerosol types did not agree well in the boundary layer. Agreement was poor over Europe, where CALIPSO indicated the presence of dust and pollution mixtures yet GEOS-5 was dominated by pollution with little dust. Over the ocean in the tropics, the model appeared to contain less sea salt than detected by CALIPSO, yet at high latitudes the situation was reserved. Agreement between CALIPSO and GEOS-5, aerosol types improved above the boundary layer, primarily in dust and smoke dominated regions. At higher altitudes (> 5 km), the model contained aerosol layers not detected by CALIPSO. Here we present new results for a full year study using the new Version 3 CALIPSO data and most recent GEOS-5 model results.

Welton, Ellsworth↗

DOE OSTI2022

Pitting Propagation Behavior on Low Alloy AISI 4130 (UNS G41300) Steel Exposed to Various Alkali and Alkaline Earth Metal Chlorides

Pit propagation studies were conducted to elucidate whether alkali and alkali earth metal cations such as Na+ and Rb+ present in the form of metal chloride salts such as RbCl affect pitting behavior in distinctly different manner than NaCl. Pit propagation studies were conducted on a low alloy steel using one-dimensional (1-D) pit method over pit depths from 300-1000 µm. LSV and EIS of planar electrodes of 4130 in a range of Cl- solutions were conducted and revealed no detected differences in impedance, open circuit, corrosion potential (Ecorr), passive current density (ipass), and pitting potential (Epit) as a function of salt type. In the case of one-dimensional pits during fast downward scan rates, the saturation potential (Esat) varied as a function of cation identity when pit depths were shallow. Mass transported limited current density also differed with cations in shallow pits when various alkali metal and alkaline metal cations were present. The limiting current density was increased for RbCl relative to NaCl The pit surface potential (Esurf) of activated pit surfaces reached Ecorr prior to establishing a condition where the pit electrolyte surface concentration (Csurf) was less than the critical concentration for active acidified pitting (i.e. Csurf<Ccrit) in this marginally passivating steel. For various Esurf and pit current density (ipit) combinations at constant Csurf where Ccrit< Csurf < Csat, E-log(i) plots were constructed using the method of Tianshu to create IR ohmic voltage corrected Tafel plots for various fixed pit solution concentrations. Under these conditions, the influence of cation identity on charge transfer controlled kinetics indicated slight differences in Tafel behavior where RbCl was slightly more aggressive than NaCl for low alloy steel oxidation. Differences in metal cation identity exert no effect on passive or breakdown on planar electrodes and only effect pit propagation stage in shallow pits.

Demarest, Chalres↗

NASA NTRS2001

A Model for Macromolecular Crystallization

Macromolecular crystallization is a complex process. involving a system which typically has 5 or more components (macromolecule, water, buffer + counter ion, and precipitant). Whereas small molecules have only several well defined contacts in the crystal lattice, macromolecules generally have 10's or even 100's of contacts between molecules. These can range from hydrogen bonds (direct or water-mediated), through van der Waals, hydrophobic, salt bridges, and ion-mediated contacts. The latter interactions are stronger and require some specificity in the molecular alignment, while the others are weaker, more prevalent, and more promiscuous, i.e., can often be readily broken and reformed between other sites. Formation of a consistent, ordered, 3D structure may be impossible in the absence of any or presence of too many strong interactions. Further complicating the process is the inherent structural asymmetry of monomeric single chain macromolecules. The process of crystal nucleation and growth involves the ordered assembly of growth units into a defined 3D lattice. We suggest that for many macromolecules, particularly those that are monomeric, this involves a preliminary solution-phase assembly process into a growth unit having some symmetry prior to addition to the lattice, recapitulating the initial stages of the nucleation process. If this model is correct then fluids and crystal growth models assuming a strictly monodisperse nutrient solution need to be revised. Experimental evidence, based upon face growth rate, AFM, and fluorescence energy transfer data, for a postulated model of the nucleation of tetragonal lysozyme crystals and how it transitions into crystal growth will be presented.

Pusey, Marc L.↗

NASA NTRS2002

A Model for Tetragonal Lysozyme Crystal Nucleation and Growth

Macromolecular crystallization is a complex process, involving a system that typically has 5 or more components (macromolecule, water, buffer + counter ion, and precipitant). Whereas small molecules have only a few contacts in the crystal lattice, macromolecules generally have 10's or even 100's of contacts between molecules. These can range from hydrogen bonds (direct or water-mediated), through van der Waals, hydrophobic, salt bridges, and ion-mediated contacts. The latter interactions are stronger and require some specificity in the molecular alignment, while the others are weaker, more prevalent, and more promiscuous, i.e., can be readily broken and reformed between other sites. Formation of a consistent, ordered, 3D structure may be difficult or impossible in the absence of any or presence of too many strong interactions. Further complicating the process is the inherent structural asymmetry of monomeric (single chain) macromolecules. The process of crystal nucleation and growth involves the ordered assembly of growth units into a defined 3D lattice. We suggest that for many macromolecules, particularly those that are monomeric, this involves a preliminary solution-phase assembly process into a growth unit having some symmetry prior to addition to the lattice, recapitulating the initial stages of the nucleation process. If this model is correct then fluids and crystal growth models assuming a strictly monodisperse nutrient solution need to be revised. This model has been developed from experimental evidence based upon face growth rate, AFM, and fluorescence energy transfer data for the nucleation and growth of tetragonal lysozyme crystals.

Pusey, Marc L.↗

NASA NTRS2007

Initial Verification of GEOS-4 Aerosols Using CALIPSO and MODIS: Scene Classification

A-train sensors such as MODIS and MISR provide column aerosol properties, and in the process a means of estimating aerosol type (e.g. smoke vs. dust). Correct classification of aerosol type is important because retrievals are often dependent upon selection of the right aerosol model. In addition, aerosol scene classification helps place the retrieved products in context for comparisons and analysis with aerosol transport models. The recent addition of CALIPSO to the A-train now provides a means of classifying aerosol distribution with altitude. CALIPSO level 1 products include profiles of attenuated backscatter at 532 and 1064 nm, and depolarization at 532 nm. Backscatter intensity, wavelength ratio, and depolarization provide information on the vertical profile of aerosol concentration, size, and shape. Thus similar estimates of aerosol type using MODIS or MISR are possible with CALIPSO, and the combination of data from all sensors provides a means of 3D aerosol scene classification. The NASA Goddard Earth Observing System general circulation model and data assimilation system (GEOS-4) provides global 3D aerosol mass for sulfate, sea salt, dust, and black and organic carbon. A GEOS-4 aerosol scene classification algorithm has been developed to provide estimates of aerosol mixtures along the flight track for NASA's Geoscience Laser Altimeter System (GLAS) satellite lidar. GLAS launched in 2003 and did not have the benefit of depolarization measurements or other sensors from the A-train. Aerosol typing from GLAS data alone was not possible, and the GEOS-4 aerosol classifier has been used to identify aerosol type and improve the retrieval of GLAS products. Here we compare 3D aerosol scene classification using CALIPSO and MODIS with the GEOS-4 aerosol classifier. Dust, smoke, and pollution examples will be discussed in the context of providing an initial verification of the 3D GEOS-4 aerosol products. Prior model verification has only been attempted with surface mass comparisons and column optical depth from AERONET and MODIS.

Welton, Ellsworth J.↗

DOE OSTI2020

Characterization and CST Batch Contact Equilibrium Testing of Modified Tank 9H Process Supernate Samples in Support of TCCR

The Tank Closure Cesium Removal (TCCR) system uses ion exchange columns filled with crystalline silicotitanate (CST) media to process radioactive waste solutions for the removal of ¹³⁷Cs. TCCR currently focuses on dissolving Savannah River Site (SRS) radioactive tank waste (primarily sodium saltcake solids) within Tank 10H followed by at-tank ion exchange column treatment. Two supernate batches from Tank 10H have been processed through the TCCR unit and processing of a third batch is expected soon. After processing of this supernate batch, plans are to replace the CST columns and process dissolved salt solution from Tank 9H through Tank 10H and then through the new CST columns installed in the TCCR unit. The new columns are expected to contain either a media similar to an archived CST batch (IE-911) or the R9120-B CST media used in the current TCCR columns (the two materials are fundamentally the same; just different specifications, product names, and preconditioning steps). Samples of Tank 9H dissolved saltcake were received at the Savannah River National Laboratory (SRNL) and characterized. The Tank 9H supernate contained a high sodium concentration (~9.6 M Na⁺) and will require dilution to near 6 M [Na⁺] prior to processing through the TCCR unit. The cesium concentration in Tank 9H is currently significantly higher than was observed with Tank 10H. Three dilutions of the Tank 9H supernate were conducted to mimic possible dilutions that could be conducted in the tank farm prior to TCCR processing using inhibited water, sodium hydroxide, and sodium nitrate solutions. Dilution #1 was prepared by diluting the Tank 9H supernate by a factor of 1.6 with inhibited water, Dilution #2 was prepared by diluting the Tank 9H supernate by a factor of 3.7 with a mixed sodium hydroxide/sodium nitrate diluent, and Dilution #3 was prepared by also diluting by a factor of 3.7 but with sodium hydroxide only. All three dilutions have similar Na⁺ concentrations (~6 M), but Dilutions #2 and #3 contain significantly less cesium. Major and key minor components of the diluted Tank 9H supernate samples are provided in Table ES-1. Batch contact equilibrium tests were conducted with the Tank 9H dilutions and the two different CST media batches being considered for use in the new TCCR columns. Results are summarized in Table ES-2 and compared to ZAM model predictions. The highest cesium distribution coefficient and percent removal were observed with Dilution #3. IE-911 CST (an archived CST media batch) was more effective at removing cesium than the more recently prepared R9120-B CST media, though both media samples removed >88% of the cesium and the differences may not be statistically different considering the overall uncertainty. Based on the results, maximum cesium loadings were calculated for each CST media type and Tank 9H dilution. In general, maximum cesium loadings from dilutions of this supernate batch are quite high (approaching 0.1 mmol total Cs⁺/g CST for Dilution #1). The highest calculated maximum ¹³⁷Cs loading for the Tank 9H dilutions using the ZAM model with input of the tank compositions and batch contact results was 207 Ci/kg CST (Dilution #1 with IE-911 CST). In all cases, higher maximum cesium loading values were predicted for IE-911 CST versus R9120-B, although the differences varied considerably between the dilutions. The maximum loading value for IE-911 CST with Tank 9H Dilution #1 was only 7% higher than the maximum loading for R9120-B. The maximum loading value for IE-911 CST with Dilution #3 was 24% higher than the maximum loading for R9120-B. Dilution #2 was intermediate between these values. Note that these maximum loading values are the theoretical calculated values, and actual operating conditions will cause differences. A CST binder dilution (correction) factor near 0.7 (relative to pure powder CST) was required for each batch contact test with IE-911 engineered CST using the three Tank 9H dilutions. Correction factors calculated for R9120-B CST ranged from 0.56 to 0.66 for the three dilutions. Following the batch contact tests, the CST samples were isolated from the Tank 9H solution, washed, dried, and digested in acid following established procedures. The analysis results are provided in Table ES-3. Total cesium loading values determined by CST digestion were similar to the calculated loading values based on solution analysis (Table ES-2) for all samples. In addition, the CST was observed to load calcium (R9120-B sample only), iron, strontium, lead, uranium, and plutonium after contact with the waste supernate, as has been observed previously.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2020

One-Step Ahead Prediction of Thermal Mixing Tee Sensors with Long Short Term Memory (LSTM) Neural Networks

High-temperature advanced reactors under development, such as sodium fast reactors (SFR) and molten salt cooled reactors (MSCR), are expected to offer lower levelized cost of energy (LCOE) compared to existing light water reactor (LWR’s). In the existing light water reactors (LWR’s), operation and maintenance (O&M) expenses constitute the largest fraction of the total operating cost. Some of the O&M costs are related maintenance of sensors which can fail due to exposure to harsh environment in a reactor. The O&M costs of Advanced Reactor (AR)’s are expected to constitute a significant fraction of the total cost as well, because of high temperature and radiation level in AR are likely to cause material fatigue and premature failure of sensors and components. The O&M costs in AR’s could be reduced through integration of advanced informatics of performance-related sensors into a digital twin designed for reactor monitoring. For example, machine learning (ML) could be employed for real-time validation and correction of performance-related sensors, and reducing the number of performance-related physical sensor units through virtual sensing. As part of the effort, we investigate real-time validation of thermal hydraulic sensors through one-step ahead forecasting of sensor values using long short-term memory (LSTM) recurrent neural networks (RNN). The sensors are installed in a flow loop containing a thermal mixing tee, which is a common experimental model to study thermal fatigue in a thermal hydraulic loop. In addition, nonlinear transients generated in a thermal mixing tee constitute a good challenge data set for training and validation of ML algorithms. Sensors in this study include thermocouples, flow meters, and optical fibers for distributed temperature sensing. In one experiment, measurement data sets were obtained for a loop was filled with water, and in another experiment, measurements were performed on a loop filled with liquid metal Galinstan. We have also conducted preliminary investigation of one-step ahead prediction of fiber optics-based distributed temperature sensing with LSTM networks. In predicting fiber-based temperature measurements, we treated each gauge pitch of the fiber as an independent sensor. Accuracy of one-step ahead forecasting was estimated by calculating root mean square error (RMSE) for the test segment of time series of each sensor. RMSE’s for temperature sensors in water loop were, for the most part, lower than for the same sensors in Galinstan loop. The RMSE’s for flow meters were similar for both loops. The RMSE’s for distributed temperature measured with the fiber optic sensor were similar to those of the point sensors. Results of this study demonstrated the capability of LSTM one-step ahead forecasting with RMSE comparable to uncertainty in sensor measurements.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS2022

Structural and chemical complexity of minerals: An update

The complexities of chemical composition and crystal structure are fundamental characteristics of minerals that have high relevance to the understanding of their stability, occurrence and evolution. This review summarises recent developments in the field of mineral complexity and outlines possible directions for its future elaboration. The database of structural and chemical complexity parameters of minerals is updated by H-correction of structures with unknown H positions and the inclusion of new data. The revised average complexity values (arithmetic means) for all minerals are 3.54(2) bits/atom and 345(10) bits/cell (based upon 4443 structure reports). The distributions of atomic information amounts, chemIG and strIG, versus the number of mineral species fit the normal modes, whereas the distributions of total complexities, chemIG,total and strIG,total, along with numbers of atoms per formula and per unit cell are log normal. The three most complex mineral species known today are ewingite, morrisonite and ilmajokite, all either discovered or structurally characterised within the last five years. The most important complexity-generating mechanisms in minerals are: (1) the presence of isolated large clusters; (2) the presence of large clusters linked together to form three-dimensional frameworks; (3) formation of complex three-dimensional modular frameworks; (4) formation of complex modular layers; (5) high hydration state in salts with complex heteropolyhedral units; and (6) formation of ordered superstructures of relatively simple structure types. The relations between symmetry and complexity are considered. The analysis of temporal dynamics of mineralogical discoveries since 1875 with the step of 25 years show the increasing chemical and structural complexities of human knowledge of the mineral kingdom in the history of mineralogy. In the Earth’s history, both diversity and complexity of minerals experience dramatic increases associated with the formation of Earth’s continental crust, initiation of plate tectonics and the Great Oxidation event.

complexity↗

DOE OSTI2020

Challenges and Solutions in Operation and Lay-Up of the Modular Caustic- Side Solvent Extraction Unit - 20078

The Modular Caustic-Side Solvent Extraction (CSSX) Unit (MCU) was designed and constructed to provide interim salt waste processing so that the Liquid Waste Disposition Program (LWDP) could continue waste removal and tank closure until start-up of the Salt Waste Processing Facility (SWPF). MCU processes Clarified Salt Solution (CSS), or salt solution (SS) that has undergone actinide removal/filtration, to produce two waste streams: the cesium laden Strip Effluent (SE), which is incorporated into glass at the Defense Waste Processing Facility (DWPF), and the cesium depleted Decontaminated SS (DSS), which is incorporated into grout at the Saltstone Production Facility (SPF). MCU completed start-up in 2008 with an initial operating life of 3 years and design life of 5 years. Prior to reaching the end of the design life, multiple critical components were upgraded and/or replaced to mitigate risks associated with any delays in SWPF start-up. During the remainder of operation (until June 2019), MCU was challenged to maximize processing with minimal additional modifications to repair/improve aging infrastructure, while maintaining low levels of risk to workers and the environment. Notable challenges during the extended operating life of the facility involved both mechanical and operational issues. Two of the most significant issues were the increased frequency of Process Vessel Ventilation (PVV) High Efficiency Particulate Air (HEPA) filter change-outs and the biofouling of the SE coalescer (SEC). The major impacts of both issues were that replacement of these components 1) resulted in high exposure to workers, and 2) required substantial downtime, thus hindering achievement of processing goals. PVV HEPA filter replacements are required based on dose rate and differential pressure (dP) limits. After introducing a higher-curie feed to MCU, the operating time between change outs was reduced by approximately half. SEC replacements are required based on dP limits. After restarting from an extended outage, the operating life of the SEC was significantly reduced by more than half due to biofouling. As a result of extensive troubleshooting and process improvements, the facility was able to recover performance and extend the operating life of the PVV HEPA filters and the SEC media. Through troubleshooting both of these issues, the facility was also able to learn from prior experience and adapt in order to minimize down time and maintain throughput. Although the facility took advantage of short periods of downtime to perform nonintrusive troubleshooting and minor corrective/preventative maintenance activities, longer outages were periodically required for corrective maintenance involving process cell entry. During these outages, remote tools and specialized shield plates were employed to minimize dose to workers. Mock-ups of non-routine maintenance activities were critical to early identification of potential issues and improvements, which shortened outage duration. Consistent with the facility's operational strategy, evolutions needed for MCU layup were identified and sequenced to ensure safe conditions within the facility, meet pre-defined criteria for lay-up configuration, and protect workers, while minimizing the impact to SWPF integration. De-inventory and flushing of process areas was prioritized so that the total residual inventory was reduced as efficiently as possible. This paper discusses lessons learned and best practices from troubleshooting unique issues, performing complex maintenance activities, and implementing a layup strategy that best supports the overall system mission. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NASA NTRSDate not supplied

Predicting the Seawater Chemistry of an Ocean World Using Machine Learning on Isotopic Measurements of Volatile CO2

Introduction: Given the long time intervals required for data transmission to and from ocean worlds targets, low bandwidth for data transmission, time required for data processing and analysis, and potentially extreme radiation environments (e.g., Europa), it is clear that ocean worlds missions will need more autonomous flight instruments and software in order to achieve established science goals. Protracted time intervals for data analysis (e.g., Europa Lander) strongly motivates the development of rapid, consistent and streamlined methods for interpreting data from flight mass spectrometers to e.g., determine how mass spectra from a plume or surface liquid/ice relates to the surface/subsurface. Since mass spectrometry also has the potential to correctly identify biosignatures[1], it is imperative that such methods for interpreting data are consistent and accurate. We used 848 isotope ratio mass spectra from laboratory analyses of CO2 that interacted with ocean worlds-relevant seawaters as a ‘training’ dataset for ‘unsupervised’ machine learning. In unsupervised learning, characteristics of the data are not labeled or linked, and any similarities found only result from the neural network. CO2 isotopologues analyzed for this dataset mimic the remote measurements of CO2 by a flight mass spectrometer, and are detailed in Theiling [2]. From this dataset, we used measured features of the spectra, such as retention time, intensity, and (isotopologue) mass ratios as inputs for our autoencoder neural network. Our neural network was trained to find similarities in these and other spectral features for seawaters of a particular composition and amount of initial CO2. Successful training then created an output of these similarities for various seawaters, which included MgSO4, Na2SO4, NaCl, MgCl2, KCl, and NaHCO3, and combinations of these salts. We then applied dimensionality reduction techniques such as Principal Component Analysis (PCA), T-Distributed Stochastic Neighbor Embedding (TSNE), and Uniform Manifold Approximation and Projection (UMAP) to demonstrate latent data features as a two-dimensional projection in a unitless, high-dimensional space. In this projection, a data point represents the combined effect of spectral features such as intensity, retention time, and isotope ratio. Our initial UMAP demonstrates data clustering (organization of the data by the neural network) based on the amount of CO2 that had initially interacted with each seawater. Further training using more ‘supervised’ learning techniques demonstrate strong clustering of preliminary data based on initial CO2 concentration, seawater chemical composition, and ionic strength (salinity). Our preliminary work therefore suggests that machine learning has the potential to identify compositional variants of an ocean world seawater based on mass spectra from volatile CO2 measurements. Acknowledgments: This work was funded through a Strategic Task Group at NASA Goddard Space Flight Center. The training dataset was collected through funding from the Oklahoma Space Grant Consortium. References: [1] Pappalardo, R. et al. (2013) Astrobiology, 13, 740–773. [2] Theiling (2020) Icarus, 114216.

Europa↗

DOE OSTI2025

Bayesian Calibration of Nuclear Graphite Property Models Accounting for Model Inadequacy and Impacts on Component Performance

Nuclear-grade structural graphite is extensively utilized in the core designs of various advanced nuclear reactors. In the reactor environment, graphite is subjected to prolonged exposure to extreme conditions, including high temperatures, radiation, and potentially molten salt and oxygen. Such exposure can induce several degradation mechanisms in graphite, including nonuniform volumetric strains caused by irradiation and thermal expansion, leading to stresses that may compromise the performance of graphite components. Assessing component integrity requires accurate models of graphite's thermomechanical response. This report documents the Bayesian calibration of thermomechanical properties for nuclear-grade graphite and their application to graphite component modeling and simulation using the Grizzly code. As part of this work, uncertainty-quantified models were developed for the elastic modulus, coefficient of thermal expansion, irradiation-induced dimensional change, and irradiation-induced creep for graphite grades IG-110, NBG-18, NBG-17, PCEA, and 2114. Using a hierarchical Bayesian approach, multiple experimental data sources were combined to develop Gaussian process models for the properties. Using the Kennedy O'Hagan framework, the uncertainties due to inadequacies in the model and the inherent spread in the experimental data were quantified for three different models. These uncertainty-quantified models, with a model-form correction, were subsequently applied to a coupled-physics simulation of representative graphite components, revealing that the uncertainties have a large impact on the components' deformation.

36 - MATERIALS SCIENCE↗

NASA NTRS2024

Machine Learning Based Aerosol and Ocean Color Joint Retrieval Algorithm for Multiangle Polarimeters over Coastal Waters

NASA’s Plankton, Aerosol, Cloud, ocean Ecosystem (PACE) mission, recently launched in February 2024, carries two multiangle polarimeters (MAPs): the UMBC Hyper-Angular Rainbow Polarimeter (HARP2) and SRON Spectropolarimeter for Planetary Exploration One (SPEXone). Measurements from these MAPs will greatly advance ocean ecosystem and aerosol studies as their measurements contain rich information on microphysical properties of aerosols and hydrosols. The Multi-Angular Polarimetric Ocean coLor (MAPOL) joint retrieval algorithm has been developed to retrieve aerosol and ocean color information, which uses a vector radiative transfer (RT) model as the forward model. The RT model is computationally expensive, which makes processing a large amount of data challenging. FastMAPOL was developed to expedite retrieval using neural networks to replace the RT forward models. As a prototype study, FastMAPOL was initially limited to open ocean applications where the ocean Inherent Optical Properties (IOPs) were parameterized in terms of one parameter: chlorophyll-a concentration (Chla). In this study we further expand the FastMAPOL joint retrieval algorithm to incorporate NN based forward models for coastal waters, which use multi-parameter bio-optical models. In addition, aerosols are represented by six components, i.e., fine mode non absorbing insoluble (FNAI), brown carbon (BrC), black carbon (BC), fine mode non absorbing soluble (FNAS), sea salt (SS) and non-spherical dust (Dust). Sea salt and dust are coarse mode aerosols, while the other components are in the fine mode. The sizes and spectral refractive indices are fixed for each aerosol component, while their abundances are retrievable. The multi-parameter bio-optical model and aerosol components are chosen to represent the coastal marine environment. The retrieval algorithm is applied to synthetic measurements in three different configurations ofMAPs in the PACE mission: HARP2 observations only, SPEXone observations only and combined HARP2 and SPEXone observations. The retrieval results from synthetic measurements show that for aerosol retrieval the SPEXone-only configuration works equally well with the HAPR2-only configuration. On the other hand, for ocean color retrieval the SPEXone instrument provides better information due to its larger spectral coverage. For the surface parameters (wind speed), HARP2 measurements provide better information due to its wide field of view. Combined measurement configuration HARP2+SPEXone performed the best to retrieve all aerosol, ocean color and surface parameters. We also studied the impact of sun glint to aerosol and ocean color retrievals. The retrieval test revealed that wind speed and absorbing aerosol retrieval improves significantly when including measurements at glint geometries. Furthermore, the retrieval algorithm is equipped with modules for atmospheric correction and bidirectional reflectance distribution (BRDF) correction to obtain the remote sensing reflectance, which enables ocean biogeochemistry studies using the PACE polarimeter data.

PACE↗

DOE OSTI2026

Investigating trends in actinide covalency and magnetism with 35/37 Cl SSNMR spectroscopy and first-principles calculations

Solid-state NMR (SSNMR) spectroscopy is a powerful technique for studying actinide chemistry but has been significantly limited due to the complex paramagnetism, and radiological hazards presented by these materials. Lanthanide and actinide salts often feature magnetic ordering and can be paramagnetic, ferromagnetic, or antiferromagnetic depending on temperature and electronic structure. Paramagnetic interactions can manifest in SSNMR both as secular spectral shifts and/or couplings as well as contributions from non-secular relaxation. Both effects can be directly measured with NMR and used to extrapolate rich chemical information such as coordination environments, bonding characteristics, local molecular dynamics, and correlation times. Typically, these studies are carried out on high-γ and highly abundant NMR-active isotopes (e.g., 1 H, 6/7 Li, 19 F, 23 Na, etc.) or on enriched rare isotopes (e.g., 2 H and 17 O), which can be expensive. Herein, we present a facile methodology to measure the 35/37 Cl electric-field gradient (EFG) and paramagnetic shift anisotropy (SA) tensor components using static wideline SSNMR measurements of LaCl 3 , NdCl 3 , UCl 3 , and UCl 4 . The static powder spectra were measured with both 35 Cl and 37 Cl SSNMR to increase the fidelity of the extracted tensor parameters. Variable temperature NMR of a select case confirms the Curie–Weiss paramagnetism. Relaxation measurements of both nuclei further corroborate observations owing to the paramagnetic relaxation enhancement and reveal simultaneous quadrupolar relaxation mechanisms. Density functional theory (DFT) calculations using Hubbard U corrections to the uranium valence orbitals show excellent agreement with experimental EFG tensor parameters and help describe the bonding characteristics in these lanthanide and actinide systems.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2025

Specific conductivity and salinity of the Parker River, PIE LTER, Plum Island Sound MA, August-November 2022

This dataset contains specific conductivity and calculated salinity data of Parker River water at a tidal brackish wetland dominated by Typha angustifolia at the upper estuary of the Plum Island Sound in Newbury, Massachusetts (MA) within the Plum Island Ecosystems Long Term Ecological Research site (PIE LTER). Measurements were taken to evaluate temporal changes in surface water salinity in high frequency to characterize boundary conditions of soil and plant responses to changes in salinity. A PVC pipe was installed in a low elevation spot in the creek bank so that the bottom of the pipe sat on the sediment surface allowing flushing with water during flooding. Raw measurements were collected using an Onset HOBO U24-002 Saltwater Conductivity/Salinity data logger. The specific conductance and salinity measurements were corrected and calculated respectively using Onset’s HOBOware software and reference specific conductivity measurements taken in tandem with the first and last points recorded by the HOBO sensor. These reference measurements were taken using a HACH HQ14D Portable Conductivity Meter. Because of the installation design, only data one hour before and after high tide are used. Metadata files Typha_ctd_salinity_dd.csv and Typha_ctd_salinity_flmd.csv contain detailed information on data variables, sampling and QA/QC methods, and site location.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Specific conductivity and salinity of the Parker River, PIE LTER, Plum Island Sound MA, March-November 2023

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2021

Machine Learning the COSMO Model for Predicting Thermodynamics of Electrolyte Mixtures

Bottom-up design of electrolyte mixtures for battery systems requires predicting macro thermodynamic properties from molecular constituents. For instance, molten salt electrolyte batteries require conditions far above room temperature to operate. Therefore, discovering mixtures with increasingly lower eutectic melting points is desirable. A model that can approximate chemical activity is a valuable tool to search through the vast compositional design space. Machine learning can predict properties of materials such as vibrational free energies, electronic energy gaps, and thermal conductivities. Moreover, they can learn physical models such as interatomic potentials. The COSMO-SAC model uses theory and empirical parameterization to predict liquid-vapor and liquid-solid properties using first-principles calculations. However, obtaining activity coefficients required for parameterizing the COSMO-SAC model is costly and limited to a select chemical space. In this work, we explored if machine learning methods could improve the COSMO-SAC model and bridge density functional theory calculations to liquid phase thermodynamic properties. Our data-driven approach uses existing databases for sigma-profiles of organic solvents and reconciles their methodological differences via ensemble averaging. First, an optimal machine learning model is constructed for each dataset. Our machine learning algorithms use the sigma-profile as an input feature to predict binary mixtures' activity coefficients using multi-output regression. Each dataset uses different choices of functionals, methods, and basis sets. Therefore, our ensemble model attempts to predict corrected activity coefficients given the combination of all the model outputs. The activity coefficients used for training are generated using the COSMO-SAC model. This approach enables the extraction of meaningful information from the existing datasets to improve the COSMO-SAC model for obtaining thermodynamic properties of electrolyte mixtures. With the liquid phase activities, we can identify electrolyte mixtures that meet desired phase equilibria conditions.

Thermodynamics↗

DOE OSTI2021

Comparison of Irradiated TRISO Fuel Radioactivity from Multiple Advanced Reactor Designs

The SCALE code system was used to model, deplete, and compare several different TRISO-fueled reactor designs: a helium-cooled prismatic reactor, a helium-cooled pebble-bed reactor (PBR), and a Fluoride-Lithium-Beryllium (FLIBE) molten-salt-cooled PBR. The purpose of this comparison was to understand how differences in the reactor designs affect the radioactivity of the fuel after discharge and whether those differences are significant. First, the various reactor designs were build and depleted in the TRITON module for each design and fuel enrichment. Then, the TRITON outputs were used to create burn-up dependent reactor libraries. These libraries were then used by ORIGEN to determine the activities of discharged fuel for each reactor, which were compared to generic Westinghouse 17x17 fuel. Overall, the results showed that short term decays are dominated by reactors with higher operating powers, and the reactor type, initial fuel enrichment, and maximum burn-up are of only secondary importance. Although this analysis only focuses on activities in becquerels, these dependencies are consistent with the expected behavior of decay heat. However, analysis of long- term time periods post-irradiation shows that the reactor type and maximum burn-up have strong impacts on the activities; initial fuel enrichment has a secondary impact while operating power is inconsequential. These results would be useful for analyses, such as dose assessment and modeling in post- release scenarios; normal fuel handling operations; and spent fuel transport, storage and disposal. Of particular interest, the results in this report show that analyses that focus on spent nuclear fuel of advanced reactors need to consider each parameter carefully. Unsurprisingly, if the correct operating power is not used in short term analyses, the results will not be correct. Perhaps unexpectedly, however, if the correct reactor type is not used, then the long term results will also be incorrect, especially for areas such as permanent disposal. Even though this report focuses on the total activity of nuclear fuel, it provides initial results on the effects of various input parameters and also provides a framework to extend the work into other analyses of spent fuel from advanced reactors, especially those employing TRISO fuel.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗