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Risk of Performance Decrement and Crew Illness Due to an Inadequate Food System

NASA is preparing for long duration manned missions beyond low-Earth orbit that will be challenged in several ways, including long-term exposure to the space environment, impacts to crew physiological and psychological health, limited resources, and no resupply. The food system is one of the most significant daily factors that can be altered to improve human health, and performance during space exploration. Therefore, the paramount importance of determining the methods, technologies, and requirements to provide a safe, nutritious, and acceptable food system that promotes crew health and performance cannot be underestimated. The processed and prepackaged food system is the main source of nutrition to the crew, therefore significant losses in nutrition, either through degradation of nutrients during processing and storage or inadequate food intake due to low acceptability, variety, or usability, may significantly compromise the crew's health and performance. Shelf life studies indicate that key nutrients and quality factors in many space foods degrade to concerning levels within three years, suggesting that food system will not meet the nutrition and acceptability requirements of a long duration mission beyond low-Earth orbit. Likewise, mass and volume evaluations indicate that the current food system is a significant resource burden. Alternative provisioning strategies, such as inclusion of bioregenerative foods, are challenged with resource requirements, and food safety and scarcity concerns. Ensuring provisioning of an adequate food system relies not only upon determining technologies, and requirements for nutrition, quality, and safety, but upon establishing a food system that will support nutritional adequacy, even with individual crew preference and self-selection. In short, the space food system is challenged to maintain safety, nutrition, and acceptability for all phases of an exploration mission within resource constraints. This document presents the evidence for the Risk of Performance Decrement and Crew Illness Due to an Inadequate Food System and the gaps in relation to exploration, as identified by the NASA Human Research Program (HRP). The research reviewed here indicates strategies to establish methods, technologies, and requirements that increase food stability, support adequate nutrition, quality, and variety, enable supplementation with grow-pick-and-eat salad crops, ensure safety, and reduce resource use. Obtaining the evidence to establish an adequate food system is essential, as the resources allocated to the food system may be defined based on the data relating nutritional stability and food quality requirements to crew performance and health.

Douglas, Grace L.↗

Combining Astrometry and Elemental Abundances: The Case of the Candidate Pre-Gaia Halo Moving Groups G03-37, G18-39, and G21-22

While most moving groups are young and nearby, a small number have been identified in the Galactic halo. Understanding the origin and evolution of these groups is an important piece of reconstructing the formation history of the halo. Here we report on our analysis of three putative halo moving groups: G03-37, G18-39, and G21-22. Based on Gaia EDR3 data, the stars associated with each group show some scatter in velocity (e.g., Toomre diagram) and integrals of motion (energy, angular momentum) spaces, counter to expectations of moving-group stars. We choose the best candidate of the three groups, G21-22, for follow-up chemical analysis based on high-resolution spectroscopy of six presumptive members. Using a new Python code that uses a Bayesian method to self-consistently propagate uncertainties from stellar atmosphere solutions in calculating individual abundances and spectral synthesis, we derive the abundances of α- (Mg, Si, Ca, Ti), Fe-peak (Cr, Sc, Mn, Fe, Ni), odd-Z (Na, Al, V), and neutron-capture (Ba, Eu) elements for each star. We find that the G21-22 stars are not chemically homogeneous. Based on the kinematic analysis for all three groups and the chemical analysis for G21-22, we conclude the three are not genuine moving groups. The case for G21-22 demonstrates the benefit of combining kinematic and chemical information in identifying conatal populations when either alone may be insufficient. Comparing the integrals of motion and velocities of the six G21-22 stars with those of known structures in the halo, we tentatively associate them with the Gaia-Enceladus accretion event.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Process Sensitivity, Performance, and Direct Verification Testing of Adhesive Locking Features

Phase I: The use of adhesive locking features or liquid locking compounds (LLCs) (e.g., Loctite) as a means of providing a secondary locking feature has been used on NASA programs since the Apollo program. In many cases Loctite was used as a last resort when (a) self-locking fasteners were no longer functioning per their respective drawing specification, (b) access was limited for removal & replacement, or (c) replacement could not be accomplished without severe impact to schedule. Long-term use of Loctite became inevitable in cases where removal and replacement of worn hardware was not cost effective and Loctite was assumed to be fully cured and working. The NASA Engineering & Safety Center (NESC) and United Space Alliance (USA) recognized the need for more extensive testing of Loctite grades to better understand their capabilities and limitations as a secondary locking feature. These tests, identified as Phase I, were designed to identify processing sensitivities, to determine proper cure time, the correct primer to use on aerospace nutplate, insert and bolt materials such as A286 and MP35N, and the minimum amount of Loctite that is required to achieve optimum breakaway torque values. The .1900-32 was the fastener size tested, due to wide usage in the aerospace industry. Three different grades of Loctite were tested. Results indicate that, with proper controls, adhesive locking features can be successfully used in the repair of locking features and should be considered for design. Phase II: Threaded fastening systems used in aerospace programs typically have a requirement for a redundant locking feature. The primary locking method is the fastener preload and the traditional redundant locking feature is a self-locking mechanical device that may include deformed threads, non-metallic inserts, split beam features, or other methods that impede movement between threaded members. The self-locking resistance of traditional locking features can be directly verified during assembly by measuring the dynamic prevailing torque. Adhesive locking features or LLCs are another method of providing redundant locking, but a direct verification method has not been used in aerospace applications to verify proper installation when using LLCs because of concern for damage to the adhesive bond. The reliability of LLCs has also been questioned due to failures observed during testing with coupons for process verification, although the coupon failures have often been attributed to a lack of proper procedures. It is highly desirable to have a direct method of verifying the LLC cure or bond integrity. The purpose of the Phase II test program was to determine if the torque applied during direct verification of an adhesive locking feature degrades that locking feature. This report documents the test program used to investigate the viability of such a direct verification method. Results of the Phase II testing were positive, and additional investigation of direct verification of adhesive locking features is merited.

Golden, Johnny L.↗

Locating Methyl-Etherified and Methyl-Esterified Uronic Acids in the Plant Cell Wall Pectic Polysaccharide Rhamnogalacturonan II

Rhamnogalacturonan II (RG-II) is a structurally complex pectic polysaccharide that exists as a borate ester cross-linked dimer in the cell walls of all vascular plants. The glycosyl sequence of RG-II is largely conserved, but there is evidence that galacturonic acid (GalA) methyl etherification and glucuronic acid (GlcA) methyl esterification vary in the A sidechain across plant species. Methyl esterification of the galacturonan backbone has also been reported but not confirmed. Here we describe a new procedure, utilizing aq. sodium borodeuteride (NaBD4)-reduced RG-II, to identify the methyl esterification status of backbone GalAs. Our data suggest that up to two different GalAs are esterified in the RG-II backbone. We also adapted a procedure based on methanolysis and NaBD4 reduction to identify 3-, 4-, and 3,4-O-methyl GalA in RG-II. These data, together with matrix-assisted laser desorption/ionization–time-of-flight mass spectrometry (MALDI-TOF) MS analysis of sidechain A generated from selected RG-IIs and their NaBD4-reduced counterparts, suggest that methyl etherification of the ß-linked GalA and methyl esterification of the GlcA are widespread. Nevertheless, the extent of these modifications varies between plant species. Our analysis of the sidechain B glycoforms in RG-II from different dicots and nonpoalean monocots suggests that this sidechain has a minimum structure of an O-acetylated hexasaccharide (Ara-[MeFuc]-Gal-AceA-Rha-Api-). To complement these studies, we provide further evidence showing that dimer formation and stability in vitro is cation and borate dependent. Taken together, our data further refine the primary sequence and sequence variation of RG-II and provide additional insight into dimer stability and factors controlling dimer self-assembly.

BASIC BIOLOGICAL SCIENCES↗

Effects of non-thermal termolecular reactions on detonation development in hydrogen (H 2 )/methane (CH 4 ) - air mixtures

The binary fuel blend of H 2 /CH 4 is one of the most promising hydrogen-enriched hydrocarbon fuels in spark-ignition (SI) engines. Yet, the undesirable phenomenon of super-knock, which can severely and in-stantaneously damage an SI engine, limits its widespread adoption. Moreover, there is still a lack of con-sensus on the precise mechanism by which this phenomenon occurs i.e. via flame acceleration or spon-taneous ignition, despite numerous previous investigations. At the same time, recent studies [M. P. Burke, S. J. Klippenstein, Nat. Chem. 9 (2017) 1078 -1082, Y. Tao, A. W. Jasper, Y. Georgievskii, S. J. Klippenstein, R. Sivaramakrishnan, Proc. Combust. Inst. 38 (2021) 515-522] have demonstrated a high probability of occurrence of non-thermal reactions in premixed flames of such H 2 /CH 4 fuel blends with air due to the presence of non-trivial amounts of highly reactive radicals including H, O and OH apart from O 2 . The present study focuses on the evolution of an initial deflagration front to a detonation wave in H 2 /CH 4 - air mixtures under SI engine relevant conditions through fully resolved, constant volume 1D simulations with and without non-thermal reactivity. Non-thermal reactions were included in the macroscopic kinetics model as chemically termolecular reactions facilitated by the H + CH 3 and H + OH radical-radical recombination and the H + O 2 radical-molecule association reactions. Further, the nonthermal reactions result in a corresponding decrease in the reaction fluxes of the incipient recombination/association reactions. Therefore, an additional set of simulations were performed by applying corrections to the respective incipient recombination/association rate constants using the methodology demonstrated by Tao et al. [Y. Tao, A. W. Jasper, Y. Georgievskii, S. J. Klippenstein, R. Sivaramakrishnan, Proc. Combust. Inst. 38 (2021) 515-522]. Compared to the baseline case, the onset of spontaneous ignition in the end-gas region was observed to be delayed in the presence of non-thermal termolecular reactions. Concurrently, the developing detonation was observed to be significantly stronger. In contrast, applying corrections to the recombi-nation/association rate constants resulted in a completely different behavior. Specifically, detonation was observed to occur due to self acceleration of the primary flame in the absence of spontaneous ignition in the end-gas region. Sensitivity analysis was performed to quantify the effects of non-thermal reactions on the duration of heat release rate and thereby the mechanism of detonation formation. In addition, chemical explosive mode analysis (CEMA) was performed to identify the dominant species/reactions re-sponsible for the observed results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Tierra del Fuego Case Study Capacity Expansion Analysis

This case study, developed by Net Zero World Initiative and the Government of Argentina, examines least-cost decarbonization pathways for Tierra del Fuego, Argentina, utilizing renewable energy, energy storage, hydrogen, and other decarbonization technologies. Being the second largest natural gas producing province in Argentina, Tierra del Fuego has historically relied on natural gas for their energy sector needs. As they look at possible decarbonization pathways, they face challenges due to extreme weather conditions, isolation from the mainland, and low population density. The study utilizes the Engage web application for capacity expansion modeling, addressing both business-as-usual (BAU) and accelerated decarbonization scenarios, with varying degrees of electrification and carbon emission constraints. Key findings reveal that an interconnection with the mainland, high contribution of wind energy development on Tierra del Fuego, energy storage, and hydrogen, coupled with energy-efficient electrification technologies (such as heat pumps and electric vehicles), emerge as the most cost-effective solutions to decarbonize, significantly reducing carbon emissions and total system energy costs. The study explores self-generation and interconnection alternatives, demonstrating the economic advantage of an interconnection of Tierra del Fuego with the mainland, as an alternative to 100% local generation. Sensitivity analyses on wind data sources and temporal resolutions, as well as projected natural gas prices, highlight the influence of external factors on the feasibility of decarbonization pathways. Challenges identified include the practicality of phasing out natural gas, economic uncertainty, cost implications of long-term storage technologies as wind energy increases, and geographical limitations for wind generation. The case study concludes that while substantial emissions reductions can be achieved by 2050, and be competitive with conventional pathways, achieving a full 100% decarbonization by 2050 would entail higher costs, particularly due to the significant reliance on storage solutions with higher contribution of wind energy. The analysis offers valuable insights for policymakers and stakeholders in Argentina's energy sector, emphasizing the importance of strategic planning, investment in renewable energy and storage technologies, and careful consideration of local conditions in the transition towards Net Zero targets.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Investigation of Scale-Dependent Groundwater/Surface-water Exchange in Rivers by Gradient Self-Potential Logging: Numerical Modeling and Field Experiments

Exchanges of groundwater and surface-water are fundamental to a wide range of water-supply and water-quality management issues but challenging to map beyond the reach scale. Waterborne gradient self-potential (SP) measurements are directly sensitive to water flow through riverbed sediments and can be used to infer exchange locations, direction (gain versus loss), scale, and relative changes, but to date applications to river corridor hydrology are limited. Numerical modeling and field experiments were therefore performed herein, each emphasizing waterborne gradient SP logging for identifying and locating focused vertical groundwater discharge (surface-water gain) and recharge (surface-water loss) in a river. Two and three-dimensional numerical models were constructed to simulate the polarities, appearances, and peak amplitudes of streaming-potential and electric-field anomalies on a riverbed and in the surface-water that were attributable to steady-state vertical fluxes of groundwater through high-permeability conduits in the riverbed. Effects of varied hydraulic length-scale of exchange and surface-water depth were tested through numerical modeling. Modeling results aided in data acquisition and interpretation for three repeated field experiments performed along a 1.5–2.0 km reach of the Quashnet River in Cape Cod, Massachusetts, where focused, meter-scale groundwater discharges occur at discrete locations within otherwise ubiquitous and more diffuse groundwater upwelling conditions. Strong gradient SP anomalies were repeatedly measured in the Quashnet River at previously confirmed locations of focused groundwater discharge, showing the efficacy of waterborne gradient SP logging in identifying and characterizing groundwater/surface water exchange dynamics at multiple river network scales.

Engineering↗

Photovoltaic tests and applications project

The activities and accomplishments of the Photovoltaic Tests and Applications Project during the period April 1976 through June 1977 are summarized. Results of efforts to identify potential near-term photovoltaic applications and users are discussed, including the outcome of an extensive survey of Federal government agencies. The status of application experiments is presented. Various general engineering efforts are reported, including the design and construction of a photovoltaic Systems Test Facility. Efforts to develop a high efficiency 10 kVA self-commutated inverter and controller specifically designed for photovoltaic systems are also discussed. The results of a wide variety of activities in the area of photovoltaic measurements and standards are related. Documents generated by the Project during the reporting period are listed in an Appendix.

Source record↗

The interaction of T-Tauri stars with molecular clouds

Winds from T-Tauri stars may provide an important dynamical input into cold molecular clouds. If the frequency of T-Tauri stars exceeds 20/cu pc, wind-driven shells collide and form ram-pressure-confined clumps. The supersonic clump motions can account for cloud line widths. Clumps collide inelastically, coalescing and eventually becoming Jeans unstable. For characteristic dark cloud temperatures low-mass stars form, and it is speculated that in this manner clouds can be self-sustaining for 10 million to 100 million yr. Only when either the gas supply is exhausted or an external trigger stimulates massive star formation (for example, by heating the cloud or enhancing the clump collision rate), will the cloud eventually be disrupted. A natural consequence of this model is that dark cloud lifetimes are identified with the duration of low-mass star formation, inferred to exceed 10 million yr from studies of nearby star clusters. Other implications include the prediction of the existence of embedded low-mass stars in turbulent cloud cores, the presence of an internal source of radiation in dark clouds, and a clumpy structure for cold molecular clouds.

Silk, J.↗

Robot tracking system improvements and visual calibration of orbiter position for radiator inspection

The following separate topics are addressed: (1) improving a robotic tracking system; and (2) providing insights into orbiter position calibration for radiator inspection. The objective of the tracking system project was to provide the capability to track moving targets more accurately by adjusting parameters in the control system and implementing a predictive algorithm. A computer model was developed to emulate the tracking system. Using this model as a test bed, a self-tuning algorithm was developed to tune the system gains. The model yielded important findings concerning factors that affect the gains. The self-tuning algorithms will provide the concepts to write a program to automatically tune the gains in the real system. The section concerning orbiter position calibration provides a comparison to previous work that had been performed for plant growth. It provided the conceptualized routines required to visually determine the orbiter position and orientation. Furthermore, it identified the types of information which are required to flow between the robot controller and the vision system.

Tonkay, Gregory↗

Modifying Frank–Kasper Mesophases by Modulating Chain Configuration in PDMS- b -PTFEA Copolymers

The common spherical mesophases observed from chemically distinct compounds have promoted extensive studies of packing structures in soft-matter self-assemblies. In this report we present a new approach for controlling sphere-packing phases by modulating homologous copolymer chain configurations. To this end, three sets of sample pairs, compositionally asymmetric polydimethylsiloxane-b-poly(2,2,2-trifluoroethyl acrylate) (PDMS-b-PTFEA) diblock copolymers (diBCPs) and their homologues containing the corresponding triblock copolymer (triBCP), are synthesized via atom transfer radical polymerization and designed with the consistent volume fractions of the core-forming PTFEA block, f PTFEA = 0.20, 0.18, and 0.15. We identify the formation of C15 and hexagonally close-packed (HCP) phases in the triBCP-containing PDMS-b-PTFEAs, whereas the sigma and C14 phases are formed in their diBCP analogues, respectively. These phase shifts into C15 and HCP, due to molecular configuration differences, reveal a significant yet unrealized role of chain configurations and the associated chain size effects in determining the stable sphere-packing phases in BCP systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Changing Degree of Convective Organization as a Mechanism for Dynamic Changes in Extreme Precipitation

Purpose of Review: What does recent work say about how changes in convective organization could lead to changes in extreme precipitation? Recent Findings: Changing convective organization is one mechanism that could explain variation in extreme precipitation increase through dynamics. In models, the effects of convective self-aggregation on extreme precipitation are sensitive to parameterization, among other factors. In both models and observations, whether or not convective organization influences extreme precipitation is sensitive to the time and space scales analyzed, affecting extreme precipitation on some scales but not others. While trends in observations in convective organization associated with mean precipitation have been identified, it has not yet been established whether these trends are robust or relevant for events associated with extreme precipitation. Summary: Recent work has documented a somewhat view of how changes in convective organization could affect extreme precipitation with warming, and it remains unclear whether or not they do.

54 ENVIRONMENTAL SCIENCES↗

β-Delayed One and Two Neutron Emission Probabilities Southeast of 132 Sn and the Odd-Even Systematics in r-Process Nuclide Abundances

Here, the β-delayed one- and two-neutron emission probabilities (P 1n and P 2n ) of 20 neutron-rich nuclei with N≥82 have been measured at the RIBF facility of the RIKEN Nishina Center. P 1n of 130,131 Ag, 133,134 Cd, 135,136 In, and 138,139 Sn were determined for the first time, and stringent upper limits were placed on P2n for nearly all cases. β-delayed two-neutron emission (β2n) was unambiguously identified in 133 Cd and 135,136 In, and their P 2n were measured. Weak β2n was also detected from 137,138 Sn. Our results highlight the effect of the N=82 and Z=50 shell closures on β-delayed neutron emission probability and provide stringent benchmarks for newly developed macroscopic-microscopic and self-consistent global models with the inclusion of a statistical treatment of neutron and γ emission. The impact of our measurements on r-process nucleosynthesis was studied in a neutron star merger scenario. Our P 1n and P 2n have a direct impact on the odd-even staggering of the final abundance, improving the agreement between calculated and observed Solar System abundances. The odd isotope fraction of Ba in r-process-enhanced (r-II) stars is also better reproduced using our new data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Superionic conduction using ion aggregates

Project objective: Engineer solid polymeric electrolytes with an optimized, self-assembled, ion network that conducts independently of polymer segmental dynamics. The goal of this project is to engineer an optimized, self-assembled ion aggregate network, by which we can incorporate an aggregate assisted, collective, superionic conduction paradigm into polymeric electrolytes. We do not seek to improve conductivity, although this is a likely result of our approach, but to propose systems in which collective motion is the main conduction mechanism. We believe that once such materials are identified, they will quickly become a subject of research in the solid polymer electrolyte community. With this in mind, we pursue three design strategies: increase ion content in PEG single ion conductors, use mixed anions (including divalent ions as crosslinkers), and introduce swelled polyanion/polycation complexes as a potential ion conducting material.

36 MATERIALS SCIENCE↗

Income Verification Strategies for Income-Based Solar Programs

The Inflation Reduction Act has created substantial new programs that support adoption of solar power by low-income households, including the $7 billion Solar For All program and the Low-Income Communities Bonus Credit Program, which increases the investment tax credit for certain types of deployment. In addition, a growing number of states are using solar programs to reduce energy burdens and create energy justice opportunities for low-income households and disadvantaged communities. Verifying the income of participating customers is an important component of these programs. Program managers are seeking strategies to verify a large number of subscribing customers in an accurate, timely, and cost-efficient manner. To help inform program managers, Berkeley Lab investigated how a number of energy and non-energy programs manage income verification. The most common approach is to require proof through tax documents, pay stubs, or other formal income documentation, which can pose an impediment to enrolling eligible customers and create a paperwork burden for administrators. In order to reduce the burden for both the applicant and the program manager, some programs use alternative methods. We identify three common alternative verification methods: -Categorical eligibility: Customers enrolled in other, similar income-verified assistance programs are automatically eligible for enrollment in other income-qualified programs. -Geographic eligibility: Eligibility is based on the customer’s location within a specified area, typically a low-income or disadvantaged community or census tract, and; -“Self-attestation”: The participant claims eligibility with or without further documentation. We describe these options, their pros and cons, give examples of how they are used, and explore how some low-income programs address administrative issues, audits, or other quality control measures. Finally, we explore the risk of mistaken verifications (finding a participant eligible when they are not) in the different strategies. While this memo was initiated by a request relating to income-based community solar programs, the methods are applicable to any program with income eligibility requirements in the energy or non-energy sector. Funding was provided for this research by the Solar Energy Technologies Office of the US Department of Energy, through the National Community Solar Partnership.

14 SOLAR ENERGY↗

The HD 163296 Circumstellar Disk in Scattered Light: Evidence of Time-Variable Self-Shadowing

We present the first multi-color view of the scattered light disk of the Herbig Ae star HD 163296, based on coronagraphic observations from the Hubble Space Telescope Advanced Camera for Surveys (ACS). Radial profile fits of the surface brightness along the disk's semi-major axis indicates that the disk is not continuously flared, and extends to approx.540 AU. The disk's color (V-I)=1.1 at a radial distance of 3.5" is redder than the observed stellar color (V-I)=0.15. This red disk color might be indicative of either an evolution in the grain size distribution (i.e. grain growth) and/or composition, both of which would be consistent with the observed non-flared geometry of the outer disk. We also identify a single ansa morphological structure in our F435W ACS data, which is absent from earlier epoch F606W and F814W ACS data, but corresponds to one of the two ansa observed in archival HST STIS coronagraphic data. Following transformation to similar band-passes, we find that the scattered light disk of HD 163296 is 1 mag arcsec(sup -2) fainter at 3.5" in the STIS data than in the ACS data. Moreover, variations are seen in (i) the visibility of the ansa(e) structures, in (ii) the relative surface brightness of the ansa(e) structures, and in (iii) the (known) intrinsic polarization of the system. These results indicate that the scattered light from the HD 163296 disk is variable. We speculate that the inner disk wall, which Sitko et al. suggests has a variable scale height as diagnosed by near-IR SED variability, induces variable self-shadowing of the outer disk. We further speculate that the observed surface brightness variability of the ansa(e) structures may indicate that the inner disk wall is azimuthally asymmetric. Subject headings: circumstellar matter - stars: individual (HD 163296) - planetary systems: formation - planetary systems: protoplanetary disks

Wisniewski, John P.↗

Improving an Acoustic Vehicle Detector Using an Iterative Self-Supervision Procedure

In many non-canonical data science scenarios, obtaining, detecting, attributing, and annotating enough high-quality training data is the primary barrier to developing highly effective models. Moreover, in many problems that are not sufficiently defined or constrained, manually developing a training dataset can often overlook interesting phenomena that should be included. To this end, we have developed and demonstrated an iterative self-supervised learning procedure, whereby models are successfully trained and applied to new data to extract new training examples that are added to the corpus of training data. Successive generations of classifiers are then trained on this augmented corpus. Using low-frequency acoustic data collected by a network of infrasound sensors deployed around the High Flux Isotope Reactor and Radiochemical Engineering Development Center at Oak Ridge National Laboratory, we test the viability of our proposed approach to develop a powerful classifier with the goal of identifying vehicles from continuously streamed data and differentiating these from other sources of noise such as tools, people, airplanes, and wind. Using a small collection of exhaustively manually labeled data, we test several implementation details of the procedure and demonstrate its success regardless of the fidelity of the initial model used to seed the iterative procedure. Finally, we demonstrate the method’s ability to update a model to accommodate changes in the data-generating distribution encountered during long-term persistent data collection.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

A comparison between the one- and two-step spin-orbit coupling approaches based on the ab initio Density Matrix Renormalization Group

The efficient and reliable treatment of both spin-orbit coupling (SOC) and electron correlation is essential for understanding f-element chemistry. Here, we analyze two approaches to the problem, the one-step approach where both effects are treated simultaneously, and the two-step state interaction approach. We report an implementation of the ab initio density matrix renormalization group(DMRG) with a one-step treatment of the SOC effect which can be compared to prior two-step treatments on an equal footing. Using a dysprosium octahedral complex and bridged dimer as benchmark systems, we identify characteristics of problems where the one-step approach is beneficial for obtaining the low-energy spectrum.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗