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DOE OSTI2015

Extracellular vesicles from Paracoccidioides pathogenic species transport polysaccharide and expose ligands for DC-SIGN receptors

Extracellular vesicles (EVs) mediate non-conventional transport of molecules across the fungal cell wall. We aimed at describing the carbohydrate composition and surface carbohydrate epitopes of EVs isolated from the pathogenic fungi Paracoccidioides brasiliensis and P. lutzii using standard procedures. Total EV carbohydrates were ethanol-precipitated from preparations depleted of lipids and proteins, then analyzed by chemical degradation, gas chromatography-mass spectrometry, nuclear magnetic resonance and size-exclusion chromatography. EV glycosyl residues of Glc, Man, and Gal comprised most probably two major components: a high molecular mass 4,6-α-glucan and a galactofuranosylmannan, possibly an oligomer, bearing a 2-α-Manp main chain linked to β-Galf (1,3) and α-Manp (1,6) end units. The results also suggested the presence of small amounts of a (1→6)- Manp polymer, (1→3)-glucan and (1→6)-glucan. Glycan microarrays allowed identification of EV surface lectin(s), while plant lectin microarray profiling revealed terminal Man and GlcNAc residues exposed at the EVs surface. Mammalian lectin microarray profiling showed that DC-SIGN receptors recognized surface carbohydrate in Paracoccidioides EVs. Our results suggest that oligosaccharides, cytoplasmic storage, and cell wall polysaccharides can be exported in fungal EVs, which also expose surface PAMPs and lectins. As a result, the role of these newly identified components in the interaction with the host remains to be unraveled.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2014

Multiscale Analysis of Structurally-Graded Microstructures Using Molecular Dynamics, Discrete Dislocation Dynamics and Continuum Crystal Plasticity

A multiscale modeling methodology is developed for structurally-graded material microstructures. Molecular dynamic (MD) simulations are performed at the nanoscale to determine fundamental failure mechanisms and quantify material constitutive parameters. These parameters are used to calibrate material processes at the mesoscale using discrete dislocation dynamics (DD). Different grain boundary interactions with dislocations are analyzed using DD to predict grain-size dependent stress-strain behavior. These relationships are mapped into crystal plasticity (CP) parameters to develop a computationally efficient finite element-based DD/CP model for continuum-level simulations and complete the multiscale analysis by predicting the behavior of macroscopic physical specimens. The present analysis is focused on simulating the behavior of a graded microstructure in which grain sizes are on the order of nanometers in the exterior region and transition to larger, multi-micron size in the interior domain. This microstructural configuration has been shown to offer improved mechanical properties over homogeneous coarse-grained materials by increasing yield stress while maintaining ductility. Various mesoscopic polycrystal models of structurally-graded microstructures are generated, analyzed and used as a benchmark for comparison between multiscale DD/CP model and DD predictions. A final series of simulations utilize the DD/CP analysis method exclusively to study macroscopic models that cannot be analyzed by MD or DD methods alone due to the model size.

Saether, Erik↗

DOE OSTI2017

A Search For Weakly Interacting Massive Particles Utilizing A Profile Likelihood Ratio Technique With The Super CDMS Soudan Experiment

Dark matter accounts for ~26.8% of the universe’s mass and ~85% of the matter of the universe. The majority of dark matter is in the form of non-baryonic dark matter. Among all the dark matter particle candidates, the Weakly Interacting Massive Particle (WIMP) is considered the most promising. Tens of experiments around the world are under the searches of WIMPs. The Super Cryogenic Dark Matter Search (SuperCDMS) is one of the leading direct dark matter search experiments. Its latest experiment was located in the Soudan Underground Laboratory in northern Minnesota. By placing its germanium (Ge) detectors deep underground, it aimed at performing a rare-event search in the case that a WIMP would collide with a Ge nucleus and leave a Ge nuclear recoil signal in the detectors. These Ge detectors were operated at a temperature of ~50 mK to reduce the noise from disturbing the ionization and phonon signal collections. A high mass WIMP search analysis is performed on the recent collected data sets at Soudan. It aims at exploring WIMPs with masses from the order of 10 GeV/c 2 and above. With a raw exposure of 1657.54 kg-days, an exclusion limit is set on the spin-independent WIMP-nucleon cross section at 1.32 ×10 -44 cm 2 for a 75 GeV/c2 WIMP at a 90% confidence level by the profile likelihood ratio technique. Neutrons are the most dangerous background in a direct dark matter search experiment. The nuclear recoil signal that a neutron produces in a Ge detector is indistinguishable from vii that a WIMP produces. Protection against them is one of the key aspects for the next generation of SuperCDMS experiment at SNOLAB. An active neutron veto system was proposed to be implemented in this future experiment to make it more robust from neutrons. The feasibility of both the plastic and liquid neutron veto systems was studied.

Qiu, Hang↗

DOE OSTI2017

Metal–Ligand Bifunctional Catalysis: The “Accepted” Mechanism, the Issue of Concertedness, and the Function of the Ligand in Catalytic Cycles Involving Hydrogen Atoms

For years, following the ideas of Shvo and Noyori, the core assumption of metal–ligand bifunctional molecular catalysis has relied on the direct involvement of the chelating ligand in the catalytic reaction via a reversible proton (H + ) transfer through cleavage/formation of one of its X–H bonds (X = O, N, C). A recently revised mechanism of the Noyori asymmetric hydrogenation reaction (Dub, P. A. et al. J. Am. Chem. Soc. 2014, 136, 3505) suggests that the ligand is rather involved in the catalytic reaction via the stabilization of determining transition states through N–H···O hydrogen-bonding interactions (HBIs) and not via a reversible H + transfer, behaving in a chemically intact manner within the productive cycle or predominantly in a chemically intact manner within productive cycles. By reexamining selected examples of computational mechanistic studies involving bifunctional catalysts from the literature in the years between 2012–2017, the purpose of this paper is to point out common misconceptions in modeling concerted reactions and show that the actual stepwise nature of key transition states unveils a more complicated catalytic reaction pool (all conceivable catalytic pathways and their crossovers). Such a realization can not only potentially result in a reconsideration of the “accepted” mechanism but also lead us to a new conceptual understanding of the role that the ligand plays in the reaction. Finally, the ultimate goal of this paper is, therefore, to encourage the reader to reconsider the function of the ligand in catalytic cycles of hydrogenation/dehydrogenation with bifunctional catalysts, which until recently has relied almost exclusively on a chemically noninnocent ligand.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Study of Excited Cascade Baryons and Preliminary Cross-Sections for Ξ(1530) Using Data from the GlueX Experiment

The spectra of predicted particles from elementary quark models (CQMs) are expansive, accurate for the low-lying spectra, but incomplete. The GlueX experiment at Jefferson Lab is a vehicle to study medium energy photoproduction of hadronic states. The primary goal of the GlueX collaboration is to study Quantum Chromodynamics (QCD, also known as the strong nuclear force) and the nature of quark confinement. The GlueX collaboration uses a polarized photon beam incident on a liquid hydrogen target (LH 2 ) to investigate the aftermath of photon-proton interactions. The cascade baryons, denoted by Ξ, are defined by having two, second-generation, strange quarks with an additional first-generation light quark (u or d). Experimentally, few cascades have been discovered, which is the antithesis of what most models expect. The cascades have some favorable attributes but are difficult to detect because the production cross sections are small and direct production is unlikely. Fortunately, in the 12 GeV era of the GlueX experiment, there is sufficient energy, beam time and data analysis tools for the detection of excited cascade states and their properties. From the reaction γ p →Κ + Κ + Ξ - π 0 , the invariant mass spectra of Ξ - π 0 system was surveyed for new possible resonances. The invariant mass spectrum has a strong Ξ(1530) signal with other smaller resonances throughout the spectrum. Preliminary cross sections for the Ξ(1530) that was photoproduced from the proton are presented at energies never before explored. While the Ξ(1530) couples almost exclusively to the Ξπ channel, there is an easily identifiable Ξ(1690) signal decaying Ξπ. Through the use of a simultaneous fitting routing of the Ξ*- mass spectra, I was able to observe the Ξ(1690) decaying to the KΛ, as well as to the Ξ - π 0 branch. With additional statistics, a measurement of the branching ratio should be possible. Lastly, a partial wave analysis (PWA) was completed to verify that the total angular momentum of Ξ(1530) is J = 3/2 and consistent with having positive parity. Additionally, there is evidence of a potentially interesting feature slightly above the mass of the Ξ(1530) that should be more fully explored as new GlueX data becomes available.

Sumner, Brandon↗

DOE OSTI2024

Lambda baryon production in neutrino-nucleus interactions and light signals reconstruction in the Short-Baseline Near Detector

The field of neutrino physics is nowadays entering the era of precision measurements, with new detectors capable of capturing neutrino interactions with unprecedented detail and high intensity neutrino beams. Liquid Argon Time Projection Chambers (LArTPCs) have become one of the main neutrino detection technologies, providing excellent imaging capabilities and particle identification. The Short-Baseline Near Detector (SBND) at Fermilab is a LArTPC experiment designed to capture neutrinos from the Booster Neutrino Beam (BNB). Its proximity to the beam target (110\,m) and large size (112\,ton) enable the recording of millions of neutrino interactions annually. SBND provides the highest statistics worldwide for neutrino-argon cross-section measurements, facilitating the study of rare channels like Cabibbo-suppressed quasielastic hyperon production. Specifically, this thesis focuses on neutral $\Lambda$ baryon production for which only tens of events have been observed up to date. Our work introduces a novel selection strategy leveraging LArTPC imaging capabilities to identify the distinctive decay signatures of $\Lambda$ baryons, enhancing sensitivity to this channel. Besides being a very mature technology, LArTPCs are an evolving technology. Part of the focus of the new developments lies in harnessing the potential of scintillation light signals. The Photon Detection System (PDS) in SBND has been designed to provide an efficient detection of the scintillation light, representing a major R\&D opportunity in the LArTPC community. Its design provides a high and more uniform light yield, an excellent timing resolution and an independent 3D reconstruction of the events, including the drift coordinate, using exclusively the light signals. This work presents the first comprehensive study of the SBND PDS capabilities. The new developments in the simulation and reconstruction of the light signals in SBND are presented. The whole chain is applied to accurately tag neutrino events through timing information, with a predicted resolution $\mathcal{O}$(2\,ns), and ultimately retrieve the pulse structure of the BNB.

43 PARTICLE ACCELERATORS↗

DOE OSTI2021

No evidence of top–down effects by ants on litter decomposition in a temperate grassland

Ants play multiple roles in ecosystems, but their ability to affect decomposition processes in temperate grasslands is relatively unknown. We investigated whether the suppression of ant populations influenced litter decomposition in grasslands via predation of some decomposers (e.g., mites and springtails) and/or microbial activity and composition. We performed two successful ant suppression treatments (seven weeks, 37% suppression, year 1, 10 weeks, 70% suppression, year 2) over the course of a 59-week experiment. We then assayed the effects of ant suppression using coarse- and fine-mesh litterbags and evaluated litter chemistry, microbial and arthropod communities, and microbial enzyme activity. Ant suppression efforts reduced ant abundance and altered ant, arthropod decomposer, and non-ant predator community composition. However, ant suppression did not affect decomposer arthropod abundance, litter mass loss, microbial composition, or enzyme activity in litterbags. Litterbag mesh size did not alter microbial composition, perhaps due to a failure to exclude decomposers, as mites and springtails were more or equally abundant in fine-mesh bags. Nevertheless, mesh size did change litter chemistry, suggesting that mesh size-mediated microenvironments affect decomposition environment regardless of invertebrate exclusion. Coarse-mesh litterbags had higher concentrations of microbial sugars, lignin, and N and lower concentrations of litter C and crystalline cellulose than fine-mesh litterbags. Litterbag mesh size may alter decomposition processes irrespective of invertebrate abundance. We found no evidence that ant predation was an important driver of decomposer populations or decomposition in these systems, and we suspect redundancy at the top of the detrital food web dilutes the role of ants.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Solar Photovoltaic (PV) Manufacturing Expansions in the United States, 2017-2019: Motives, Challenges, Opportunities, and Policy Context

This report analyzes U.S. PV manufacturing announcements from 2017 through July-2019 and explores the potential impact of tariffs on the competitiveness of U.S. PV module manufacturing. First, the fraction of announcements that resulted in established facilities in the time frame specified is analyzed, as well as firm nationality and the existence of any other U.S. facilities for the firm. The prevalence of different PV product types among the announcements was also analyzed, as well as the type of facilities selected for development (greenfield, existing PV factories, or repurposed buildings). The cost to build these facilities was also analyzed in the context of their capacity, the value of incentives received by state and local governments, and the number of jobs created. Case studies of Auxin Solar, First Solar, Hanwha Q Cells, JinkoSolar, LG, Silfab, Solaria, and SunPower were conducted and highlight five factors influencing firms’ decisions to expand their U.S. PV production capacity. These included: 1) proximity to demand, including supply contracts and demand for domestic content 2) tariffs and other incentives. The Section 201 tariffs on PV module imports were often described helpful but tariffs on cell imports (Section 201) or materials (Section 301, Section 232) were often described as counterproductive since U.S. supply chains do not exist for many necessary goods. The corporate tax decrease and local incentives were often mentioned as helpful. 3) the ability to move quickly in order to maximize the benefit of the Section 201 tariffs. This affected decisions to select localities with faster permitting or moving into existing buildings. 4) competition with scale, where competing with Asian PV imports or avoiding imports of material from China was challenging due to the larger scale of Asian manufacturers. Additionally, smaller firms expressed concerns that larger firms may not need their U.S. facilities to profitable. 5) access to capital, which was a particular challenge for smaller firms. Several U.S. tariffs affect the economics of PV cells, modules, and balance-of-module (BOM) materials, some of which are applicable to a long list of countries and others applicable only to China or Taiwan. We analyze how the tariffs interact to affect the prices of c-Si modules sourced under various assumptions about domestic and imported components and assembly. We estimate module prices under a range of baseline scenarios featuring U.S.-assembled modules with Southeast Asian cells (not from China or Taiwan). When all BOM components are sourced from the United States, baseline module prices are $0.37/W (below the 2.5-GW Section 201 cell cap) to $0.42/W (above the 2.5-GW cell cap). If all BOM components are sourced from China, the module price in this baseline U.S.-assembly scenario can reach up to $0.60/W. Imported module prices are lower than or within the range of the U.S.-assembled baseline prices under some conditions. Importing bifacial modules from Southeast Asia is the lowest-priced alternative, at $0.35/W, because bifacial modules are excluded from the Section 201 tariffs. Importing Southeast Asia modules that contain U.S. cells results in a price of $0.38/W, also owing to a Section 201 exclusion. Importing Southeast Asian modules that have Southeast Asian cells yields a price of $0.44/W, and importing Chinese modules that have U.S. cells yields a price of $0.58/W. These results suggest that U.S. tariff policy in 2019 may encourage U.S. assembly of mono-facial c-Si modules if the 2.5-GW cell import cap is not reached and Chinese BOM imports are negligible. However, some imported module options may offer the lowest prices if the 2.5-GW cell import cap is reached and/or U.S. module manufacturers must rely on significant Chinese BOM content. The analysis shows the 2.5-GW cell cap may be exceeded in 2019 and following years. It is also likely that U.S. module manufacturers will need to use at least some Chinese BOM content, since U.S. module manufacturers have stated that U.S. supply chains do not exist (or do not exist at a sufficient scale) for most BOM components, which makes them at least partially reliant on Chinese BOM and thus subject to Section 301 tariffs.

14 SOLAR ENERGY↗

NASA NTRS1986

Soliton turbulence

Theoretical and numerical works in atmospheric turbulence have used the Navier-Stokes fluid equations exclusively for describing large-scale motions. Controversy over the existence of an average temperature gradient for the very large eddies in the atmosphere suggested that a new theoretical basis for describing large-scale turbulence was necessary. A new soliton formalism as a fluid analogue that generalizes the Schrodinger equation and the Zakharov equations has been developed. This formalism, processing all the nonlinearities including those from modulation provided by the density fluctuations and from convection due to the emission of finite sound waves by velocity fluctuations, treats large-scale turbulence as coalescing and colliding solitons. The new soliton system describes large-scale instabilities more explicitly than the Navier-Stokes system because it has a nonlinearity of the gradient type, while the Navier-Stokes has a nonlinearity of the non-gradient type. The forced Schrodinger equation for strong fluctuations describes the micro-hydrodynamical state of soliton turbulence and is valid for large-scale turbulence in fluids and plasmas where internal waves can interact with velocity fluctuations.

Tchen, C. M.↗

DOE OSTI2023

Nuclear-Level Effective Theory of 𝜇 → 𝑒 Conversion

The Mu2e and COMET 𝜇 → 𝑒 conversion experiments are expected to significantly advance limits on new sources of charged lepton flavor violation. Almost all theoretical work in the field has focused on just two operators. However, general symmetry arguments lead to a 𝜇 → 𝑒 conversion rate with six response functions, each of which, in principle, is observable by varying nuclear properties of targets. We construct a nucleon-level nonrelativistic effective theory (NRET) to clarify the microscopic origin of these response functions and to relate rate measurements in different targets. This exercise identifies three operators and their small parameters that control the NRET operator expansion. We note inconsistencies in past treatments of these parameters. The NRET is technically challenging, involving 16 operators, several distorted electron partial waves, bound muon upper and lower components, and an exclusive nuclear matrix element. We introduce a trick for treating the electron Coulomb effects accurately, which enables us to include all of these effects while producing transition densities whose one-body matrix elements can be evaluated analytically, greatly simplifying the nuclear physics. We derive bounds on operator coefficients from existing and anticipated 𝜇 → 𝑒 conversion experiments. We discuss how similar NRET formulations have impacted dark matter phenomenology, noting that the tools this community has developed could be adapted for charged lepton flavor violation studies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2016

Results from the DarkSide-50 Dark Matter Experiment

While there is tremendous astrophysical and cosmological evidence for dark matter, its precise nature is one of the most significant open questions in modern physics. Weakly interacting massive particles (WIMPs) are a particularly compelling class of dark matter candidates with masses of the order 100 GeV and couplings to ordinary matter at the weak scale. Direct detection experiments are aiming to observe the low energy (<100 keV) scattering of dark matter off normal matter. With the liquid noble technology leading the way in WIMP sensitivity, no conclusive signals have been observed yet. The DarkSide experiment is looking for WIMP dark matter using a liquid argon target in a dual-phase time projection chamber located deep underground at Gran Sasso National Laboratory (LNGS) in Italy. Currently filled with argon obtained from underground sources, which is greatly reduced in radioactive 39Ar, DarkSide-50 recently made the most sensitive measurement of the 39Ar activity in underground argon and used it to set the strongest WIMP dark matter limit using liquid argon to date. This work describes the full chain of analysis used to produce the recent dark matter limit, from reconstruction of raw data to evaluation of the final exclusion curve. The DarkSide- 50 apparatus is described in detail, followed by discussion of the low level reconstruction algorithms. The algorithms are then used to arrive at three broad analysis results: The electroluminescence signals in DarkSide-50 are used to perform a precision measurement of ii longitudinal electron diffusion in liquid argon. A search is performed on the underground argon data to identify the delayed coincidence signature of 85Kr decays to the 85mRb state, a crucial ingredient in the measurement of the 39Ar activity in the underground argon. Finally, a full description of the WIMP search is given, including development of cuts, efficiencies, energy scale, and exclusion curve in the WIMP mass vs. spin-independent WIMP-nucleon scattering cross section plane. This work was supervised by Hanguo Wang and was completed in collaboration with members of the DarkSide collaboration.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1995

Modes in Supervisory Control Systems: Structure and Transitions

Mode confusion is becoming a major drawback in operator interaction with systems that allow for multiple levels of automation. This drawback has manifested itself in several mode related accidents and incidents in commercial aviation, military control systems, as well as high technology medical systems. In the domain of commercial aviation, there have been four recent airline accidents, all involving highly automated aircraft, in which mode related problems were present. Mode problems, we argue, stem from three principal factors: (1) mis-identification of the current mode, (2) difficulty in apprehending current mode behavior; and (3) difficulty in predicting the consequences of the next mode transition. This combination of factors may lead to mode confusion and possibly unwanted results. We define in this paper a mode as the system's manner of behavior. Any given system or machine, may have several ways of behaving. A controller, either human or machine, provides the input that triggers the transition from one mode of behavior to another. At any point in time, a machine may be in one mode or another modes are mutually exclusive. Complex systems are typically comprised of several subsystems, or components, each one with its own set of modes. Therefore, the status of the system at any point in time can be described as a vector of all the active modes.

Degani, Asaf↗

DOE OSTI2017

Species-specific Susceptibility to Scale Loss: Using Simulated Shear to Understand Among Species Differences in Turbine Passage Injury

Hydropower is the largest source of utility-scale, renewable electricity (e.g., 44% of all renewable energy) in the USA to date (U.S. Energy Information Administration (USEIA), 2017); however, dam installation and operation have impacted natural upstream and downstream fish passage and altered connectivity of riverine fish communities throughout the USA (Čada, 1998; Čada et al., 2006; Pracheil et al., 2016a). Fish ladders and exclusion devices (among others) allow fish to safely circumvent and avoid passage through the turbines altogether (Čada, 2001), but are rarely 100% effective. At many dams, passage through turbines is unavoidable, and stressors like collision with structures or blade strike, barotrauma or cavitation, turbulence, and exposure to shear forces may cause injury or mortality to entrained fish (Čada, 2001; Neitzel et al., 2004; Pracheil et al., 2016a). Passage injury and mortality may be a consequence of exposure to the entire suite of stressors, while the exact role of each is difficult to ascertain and link to individuals (Colotelo et al., 2017). Contributing complicating factors to understanding mortality include turbine type, variation in fish size (i.e., life stages), and the marked morphological diversity of freshwater fishes (Pracheil et al., 2016a; Colotelo et al., 2017). Laboratory studies aimed to understand the effects of turbine passage have quantified each stressor separately to determine appropriate dose-response relationships based on fish size, species, etc. Establishing dose-response relationships by stressor for priority species that interact with hydropower dams is one of the primary objectives of the Biologicallybased Design and Evaluation (BioDE) project being conducted at Oak Ridge National Laboratory (ORNL) and Pacific Northwest National Laboratory (PNNL). At its core, BioDE is focused on empirically driven research that quantifies fish responses to stressors at exposure levels similar to those experienced during turbine passage so that Biological Performance Assessment (BioPA) models can be developed. The BioPA model informs hydropower turbine design modifications based on predicted injury and mortality in response to various stressor exposures, e.g., blade strike, shear, and barotrauma. Stress exposure is defined by computational fluid dynamics models of the turbine environment. Fish response relationships are determined through laboratory studies like the one reported in this document. The BioPA model will aid turbine manufactures, plant operators, and dam owners with design of lower impact turbines and modify operating procedures to maximize survival of entrained fishes.

13 HYDRO ENERGY↗

NASA NTRS1996

Receptor Expression in Rat Skeletal Muscle Cell Cultures

One on the most persistent problems with long-term space flight is atrophy of skeletal muscles. Skeletal muscle is unique as a tissue in the body in that its ability to undergo atrophy or hypertrophy is controlled exclusively by cues from the extracellular environment. The mechanism of communication between muscle cells and their environment is through a group of membrane-bound and soluble receptors, each of which carries out unique, but often interrelated, functions. The primary receptors include acetyl choline receptors, beta-adrenergic receptors, glucocorticoid receptors, insulin receptors, growth hormone (i.e., somatotropin) receptors, insulin-like growth factor receptors, and steroid receptors. This project has been initiated to develop an integrated approach toward muscle atrophy and hypertrophy that takes into account information on the populations of the entire group of receptors (and their respective hormone concentrations), and it is hypothesized that this information can form the basis for a predictive computer model for muscle atrophy and hypertrophy. The conceptual basis for this project is illustrated in the figure below. The individual receptors are shown as membrane-bound, with the exception of the glucocorticoid receptor which is a soluble intracellular receptor. Each of these receptors has an extracellular signalling component (e.g., innervation, glucocorticoids, epinephrine, etc.), and following the interaction of the extracellular component with the receptor itself, an intracellular signal is generated. Each of these intracellular signals is unique in its own way; however, they are often interrelated.

Young, Ronald B.↗

DOE OSTI2018

CHARACTERIZATION OF DIRECT ADDITIVE MANUFACTURED U3Si2 SURROGATE TO PREDICT U3Si2 MICROSTRUCTURES

The purpose of this research is to perform characterization exclusively on U3Si2 surrogate materials to predict the process envelope for future work with uranium compounds, considering potential microstructural properties. The surrogate material will be synthesized using a laser energy source. This characterization work will provide new property data to aid the concept development stages of fabricating U3Si2 by means of a novel INL-designed direct additive manufacturing methodology. This process not only seeks to potentially reduce production costs, but also to shorten the current silicide fuel fabrication process. U3Si2 has been downselected as a candidate for accident-tolerant fuel for commercial light-water reactors due to its improved thermal conductivity, higher atomic density, and fuel cycle economics when compared with UO2. The research efforts on this work are performed at Idaho National Laboratory (INL) in partnership with Westinghouse Electric. The initial stage of the surrogate research will include a thermodynamic study along with physical and mechanical property analyses to assist in the downselection of surrogate materials for initial experimentation. Initial characterization analyzed the microstructural effects to determine effectiveness of laser interaction on the surrogate materials. Additional characterization via scanning electron microscopy (SEM), transmission electron microscopy (TEM), and x-ray diffraction (XRD) may predict the end product morphology when working with uranium compounds. Complementary comparative studies were performed on the surrogate end products analyzing similarities in microstructural features present on the U3Si2 fuel fabricated by means of alternate methods. This stage provided novel microstructural data on surrogate silicide fuel fabrication by means of an additive manufacturing process (laser synthesis), and was crucial to confirm the formation of surrogate silicide fuels (Hf3Si2 and Zr3Si2) employing a laser synthesis.

42 ENGINEERING↗

DOE OSTI2021

Observation of spatially resolved Rashba states on the surface of CH 3 NH 3 PbBr 3 single crystals

Hybrid organic-inorganic perovskites (HOIPs) are prime candidates for studying Rashba effects due to the heavy metal and halogen atoms in their crystal structure coupled with predicted inversion symmetry breaking. Nevertheless, observation of the Rashba effect in cubic CH 3 NH 3 PbBr 3 single crystals that possess bulk inversion symmetry is the subject of extensive debate due to the lack of conclusive experiments and theoretical explanations. In this work, we provide experimental evidence that Rashba state in cubic CH 3 NH 3 PbBr 3 single crystals at room temperature occurs exclusively on the crystal surface and depends on specific surface termination that results in local symmetry breaking. We demonstrate this using a suite of spatially resolved and depth-sensitive techniques, including circular photogalvanic effect, inverse spin Hall effect, and multiphoton microscopy, that are supported by first principle calculations. Our work suggests using surface Rashba states in these materials for spintronic applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS2014

The Role of Phytoplankton Dynamics in the Seasonal and Interannual Variability of Carbon in the Subpolar North Atlantic - a Modeling Study

We developed an ecosystem/biogeochemical model system, which includes multiple phytoplankton functional groups and carbon cycle dynamics, and applied it to investigate physical-biological interactions in Icelandic waters. Satellite and in situ data were used to evaluate the model. Surface seasonal cycle amplitudes and biases of key parameters (DIC, TA, pCO2, air-sea CO2 flux, and nutrients) are significantly improved when compared to surface observations by prescribing deep water values and trends, based on available data. The seasonality of the coccolithophore and "other phytoplankton" (diatoms and dinoflagellates) blooms is in general agreement with satellite ocean color products. Nutrient supply, biomass and calcite concentrations are modulated by light and mixed layer depth seasonal cycles. Diatoms are the most abundant phytoplankton, with a large bloom in early spring and a secondary bloom in fall. The diatom bloom is followed by blooms of dinoflagellates and coccolithophores. The effect of biological changes on the seasonal variability of the surface ocean pCO2 is nearly twice the temperature effect, in agreement with previous studies. The inclusion of multiple phytoplankton functional groups in the model played a major role in the accurate representation of CO2 uptake by biology. For instance, at the peak of the bloom, the exclusion of coccolithophores causes an increase in alkalinity of up to 4 μmol kg(sup −1) with a corresponding increase in DIC of up to 16 μmol kg(sup −1). During the peak of the bloom in summer, the net effect of the absence of the coccolithophores bloom is an increase in pCO2 of more than 20 μatm and a reduction of atmospheric CO2 uptake of more than 6 mmolm(sup −2) d(sup −1). On average, the impact of coccolithophores is an increase of air-sea CO2 flux of about 27 %. Considering the areal extent of the bloom from satellite images within the Irminger and Icelandic Basins, this reduction translates into an annual mean of nearly 1500 tonnes C yr(sup −1).

Earth Resources↗

DOE OSTI2024

Comprehensive characterization of extracellular vesicles produced by environmental (Neff) and clinical (T4) strains of Acanthamoeba castellanii

We conducted a comprehensive comparative analysis of extracellular vesicles (EVs) from two Acanthamoeba castellanii strains, Neff (environmental) and T4 (clinical). Morphological analysis via transmission electron microscopy revealed slightly larger Neff EVs (average = 194.5 nm) compared to more polydisperse T4 EVs (average = 168.4 nm). Nanoparticle tracking analysis (NTA) and dynamic light scattering validated these differences. Proteomic analysis of the EVs identified 1,352 proteins, with 1,107 common, 161 exclusive in Neff, and 84 exclusively in T4 EVs. Gene ontology and Kyoto Encyclopedia of Genes and Genomes (KEGG) mapping revealed distinct molecular functions and biological processes and notably, the T4 EVs enrichment in serine proteases, aligned with its pathogenicity. Lipidomic analysis revealed a prevalence of unsaturated lipid species in Neff EVs, particularly triacylglycerols, phosphatidylethanolamines (PEs), and phosphatidylserine, while T4 EVs were enriched in diacylglycerols and diacylglyceryl trimethylhomoserine, phosphatidylcholine and less unsaturated PEs, suggesting differences in lipid metabolism and membrane permeability. Metabolomic analysis indicated Neff EVs enrichment in glycerolipid metabolism, glycolysis, and nucleotide synthesis, while T4 EVs, methionine metabolism. Furthermore, RNA-seq of EVs revealed differential transcript between the strains, with Neff EVs enriched in transcripts related to gluconeogenesis and translation, suggesting gene regulation and metabolic shift, while in the T4 EVs transcripts were associated with signal transduction and protein kinase activity, indicating rapid responses to environmental changes. In this novel study, data integration highlighted the differences in enzyme profiles, metabolic processes, and potential origins of EVs in the two strains shedding light on the diversity and complexity of A. castellanii EVs and having implications for understanding host-pathogen interactions and developing targeted interventions for Acanthamoeba-related diseases.

59 BASIC BIOLOGICAL SCIENCES↗