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738 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Molecular Architecture of Early Dissemination and Massive Second Wave of the SARS-CoV-2 Virus in a Major Metropolitan Area

We sequenced the genomes of 5,085 severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) strains causing two coronavirus disease 2019 (COVID-19) disease waves in metropolitan Houston, TX, an ethnically diverse region with 7 million residents. The genomes were from viruses recovered in the earliest recognized phase of the pandemic in Houston and from viruses recovered in an ongoing massive second wave of infections. The virus was originally introduced into Houston many times independently. Virtually all strains in the second wave have a Gly614 amino acid replacement in the spike protein, a polymorphism that has been linked to increased transmission and infectivity. Patients infected with the Gly614 variant strains had significantly higher virus loads in the nasopharynx on initial diagnosis. We found little evidence of a significant relationship between virus genotype and altered virulence, stressing the linkage between disease severity, underlying medical conditions, and host genetics. Some regions of the spike protein—the primary target of global vaccine efforts—are replete with amino acid replacements, perhaps indicating the action of selection. We exploited the genomic data to generate defined single amino acid replacements in the receptor binding domain of spike protein that, importantly, produced decreased recognition by the neutralizing monoclonal antibody CR3022. Our report represents the first analysis of the molecular architecture of SARS-CoV-2 in two infection waves in a major metropolitan region. The findings will help us to understand the origin, composition, and trajectory of future infection waves and the potential effect of the host immune response and therapeutic maneuvers on SARS-CoV-2 evolution.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Size, shade, or shape? The contribution of galaxies of different types to the star formation history of the Universe from SDSS-IV MaNGA

ABSTRACT By fitting stellar populations to the fourth generation of the Sloan Digital Sky Survey (SDSS-IV) Mapping Nearby Galaxies at Apache Point Observatory (MaNGA) survey observations of ∼7000 suitably weighted individual galaxies, we reconstruct the star formation history of the Universe, which we find to be in reasonable agreement with previous studies. Dividing the galaxies by their present-day stellar mass, we demonstrate the downsizing phenomenon, whereby the more massive galaxies hosted the most star formation at earlier times. Further dividing the galaxy sample by colour and morphology, we find that a galaxy’s present-day colour tells us more about its historical contribution to the cosmic star formation history than its current morphology. We show that downsizing effects are greatest among galaxies currently in the blue cloud, but that the level of downsizing in galaxies of different morphologies depends quite sensitively on the morphological classification used, due largely to the difficulty in classifying the smaller low-mass galaxies from their ground-based images. Nevertheless, we find agreement that among galaxies with stellar masses $M_{\star } \gt 6\times 10^{9}\, \mathrm{ M}_{\odot }$, downsizing is most significant in spirals. However, there are complicating factors. For example, for more massive galaxies, we find that colour and morphology are predictors of the past star formation over a longer time-scale than in less massive systems. Presumably this effect is reflecting the longer period of evolution required to alter these larger galaxies’ physical properties, but shows that conclusions based on any single property do not tell the full story.

Peterken, Thomas↗
DOE OSTI2025

Particle signal considerations for isotope ratio analysis with single particle multi-collector inductively coupled plasma mass spectrometry

Particle analysis has benefitted from the advent of single particle inductively coupled plasma-mass spectrometry (spICP-MS) due to its robustness, sensitivity, and high-throughput nature. Previous methods of spICP-MS have typically utilized quadrupole or time-of-flight mass analyzers and therefore employ electron multiplier-based detectors (such as secondary electron multipliers or microchannel plates). However, to obtain precise measurements on elemental or isotopic ratios within individual particles, multi-collector ICP-MS (MC-ICP-MS) can be used. Here, we investigate Ce isotope ratios, specifically 142 Ce/ 140 Ce, by spMC-ICP-MS using an all-Faraday cup collector array. Using 1 μm (diameter) cerium dioxide particles, integration times of the Faraday cup detectors were varied from 50–500 ms. The signal from the cerium isotopes in the particles was used to determine isotope ratios, which closely matched the expected natural isotopic abundances. Due to the signal decay response from the Faraday cups, the signal from particles lasts much longer than the expected 1–2 ms (up to 100 s of ms). To explore this effect on isotope ratio analysis, multiple ratio analysis methods were used to determine how to obtain optimal precision and accuracy. Relative differences were around 2% for methods that calculated isotope ratios from summing the total signal of an individual particle before calculating the ratio (rather than using every data point individually). It was found that summing all data points per particle, or integrating under the signal peak, yielded both accurate and precise isotope ratios within the particle population. Particles were also sampled off a solid substrate via microextraction, and isotope ratios were determined with relative differences of 0.13% to 9%. This demonstrates the ability to use spMC-ICP-MS to obtain isotope ratios on particles, with little to no relative difference in comparison to the expected ratio, even when operating Faraday detectors at fast 50 ms integration times.

Szakas, Sarah E. [Oak Ridge National Laboratory (O↗
DOE OSTI2022

Pan-Arctic seasonal cycles and long-term trends of aerosol properties from 10 observatories

Even though the Arctic is remote, aerosol properties observed there are strongly influenced by anthropogenic emissions from outside the Arctic. This is particularly true for the so-called Arctic haze season (January through April). In summer (June through September), when atmospheric transport patterns change, and precipitation is more frequent, local Arctic sources, i.e., natural sources of aerosols and precursors, play an important role. Over the last few decades, significant reductions in anthropogenic emissions have taken place. At the same time a large body of literature shows evidence that the Arctic is undergoing fundamental environmental changes due to climate forcing, leading to enhanced emissions by natural processes that may impact aerosol properties. In this study, we analyze 9 aerosol chemical species and 4 particle optical properties from 10 Arctic observatories (Alert, Kevo, Pallas, Summit, Thule, Tiksi, Barrow/Utgiavik, Villum, and Gruvebadet and Zeppelin Observatory – both at Ny-Ålesund Research Station) to understand changes in anthropogenic and natural aerosol contributions. Variables include equivalent black carbon, particulate sulfate, nitrate, ammonium, methanesulfonic acid, sodium, iron, calcium and potassium, as well as scattering and absorption coefficients, single scattering albedo and scattering Ångström exponent. First, annual cycles are investigated, which despite anthropogenic emission reductions still show the Arctic haze phenomenon. Second, long-term trends are studied using the Mann–Kendall Theil–Sen slope method. We find in total 41 significant trends over full station records, i.e., spanning more than a decade, compared to 26 significant decadal trends. The majority of significantly declining trends is from anthropogenic tracers and occurred during the haze period, driven by emission changes between 1990 and 2000. For the summer period, no uniform picture of trends has emerged. Twenty-six percent of trends, i.e., 19 out of 73, are significant, and of those 5 are positive and 14 are negative. Negative trends include not only anthropogenic tracers such as equivalent black carbon at Kevo, but also natural indicators such as methanesulfonic acid and non-sea-salt calcium at Alert. Positive trends are observed for sulfate at Gruvebadet. No clear evidence of a significant change in the natural aerosol contribution can be observed yet. However, testing the sensitivity of the Mann–Kendall Theil–Sen method, we find that monotonic changes of around 5 % yr –1 in an aerosol property are needed to detect a significant trend within one decade. This highlights that long-term efforts well beyond a decade are needed to capture smaller changes. It is particularly important to understand the ongoing natural changes in the Arctic, where interannual variability can be high, such as with forest fire emissions and their influence on the aerosol population. To investigate the climate-change-induced influence on the aerosol population and the resulting climate feedback, long-term observations of tracers more specific to natural sources are needed, as well as of particle microphysical properties such as size distributions, which can be used to identify changes in particle populations which are not well captured by mass-oriented methods such as bulk chemical composition.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Using aircraft measurements to characterize subgrid-scale variability of aerosol properties near the Atmospheric Radiation Measurement Southern Great Plains site

Abstract. Complex distributions of aerosol properties evolve in space and time as a function of emissions, new particle formation, coagulation, condensational growth, chemical transformation, phase changes, turbulent mixing and transport, removal processes, and ambient meteorological conditions. The ability of chemical transport models to represent the multi-scale processes affecting the life cycle of aerosols depends on their spatial resolution since aerosol properties are assumed to be constant within a grid cell. Subgrid-scale-dependent processes that affect aerosol populations could have a significant impact on the formation of particles, their growth to cloud condensation nuclei (CCN) sizes, aerosol–cloud interactions, dry deposition and rainout and hence their burdens, lifetimes, and radiative forcing. To address this issue, we characterize subgrid-scale variability in terms of measured aerosol number, size, composition, hygroscopicity, and CCN concentrations made by repeated aircraft flight paths over the Atmospheric Radiation Measurement (ARM) program's Southern Great Plains (SGP) site during the Holistic Interactions of Shallow Clouds, Aerosols and Land Ecosystem (HI-SCALE) campaign. Subgrid variability is quantified in terms of both normalized frequency distributions and percentage difference percentiles using grid spacings of 3, 9, 27, and 81 km that represent those typically used by cloud-system-resolving models as well as the current and next-generation climate models. Even though the SGP site is a rural location, surprisingly large horizontal gradients in aerosol properties were frequently observed. For example, 90 % of the 3, 9, and 27 km cell mean organic matter concentrations differed from the 81 km cell around the SGP site by as much as ∼ 46 %, large spatial variability in aerosol number concentrations and size distributions were found during new particle formation events, and consequently 90 % of the 3, 9, and 27 km cell mean CCN number concentrations differed from the 81 km cell mean by as much as ∼ 38 %. The spatial variability varied seasonally for some aerosol properties, with some having larger spatial variability during the spring and others having larger variability during the late summer. While measurements at a single surface site cannot reflect the surrounding variability of aerosol properties at a given time, aircraft measurements that are averaged within an 81 km cell were found to be similar to many, but not all, aerosol properties measured at the ground SGP site. This analysis suggests that it is reasonable to directly compare most ground SGP site aerosol measurements with coarse global climate model predictions. In addition, the variability quantified by the aircraft can be used as an uncertainty range when comparing the surface point measurements with model predictions that use coarse grid spacings.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Hole Polaron Transport in Bismuth Vanadate BiVO 4 from Hybrid Density Functional Theory

In this paper, we address the chemical character and the mobility of hole polarons in BiVO 4 (BVO). Two distinct structures for hole polarons in BVO have been reported in the literature to date. “Standard” hybrid density functional theory (DFT) calculations have predicted hole polarons to be (BiO 8 ) dodecahedron-centered polarons, while Hubbard U-DFT (DFT + U) calculations have predicted single oxygen atom-centered polarons. Resolving these contrasting findings is critical to validate theory in materials research. We investigated the structure of hole polarons in BVO using hybrid DFT with varying fractions (α) of the exact exchange interaction that enters hybrid functionals. For values of the fraction α, from α = 0.25 to α = 0.45, we obtained both structures, the h + (BiO 8 ) hole structure and the h + (O) hole structure. For the smaller values of α, the h + (BiO 8 ) structure is lower in energy, while for the larger values of α, the h+(O) structure is more stable. The piece-wise linearity of DFT energies E(q) with respect to a point defect charge q is maintained satisfactorily in all cases, although the deviation is the smallest for hybrid DFT with a small exact exchange fraction. For α = 0.25, we determined the diffusivity of h + (BiO 8 ) holes from the Marcus/Holstein two-state model. The activation barrier for Bi-to-Bi hops (ΔG # ~76 meV) and mobility (μ ~0.029 cm2 V –1 s –1 ) are found to be in close agreement with the published THz experimental data (ΔG # ~90 meV and μ exp ~0.02 cm2 V –1 s –1 , respectively). In h + (BiO 8 ) structures, nearly 25% of the hole charge and unpaired spin reside on the Bi atom and the rest is divided among the eight O atoms. The hole is best described as a Bi-centered hole, rather than a Bi 6s hole. In contrast, in h + (O) structures, about 75% of the unpaired spin population resides on the O atom. These findings suggest that if one wishes to resolve this theoretical dichotomy, there remains a need for further experimental characterization of hole polarons in BVO with techniques that could identify the oxidation state of Bi and O atoms in operando conditions and help validate theoretical results of structure and transport.

14 SOLAR ENERGY↗
DOE OSTI2021

Synergistic epistasis enhances the co-operativity of mutualistic interspecies interactions

Abstract Early evolution of mutualism is characterized by big and predictable adaptive changes, including the specialization of interacting partners, such as through deleterious mutations in genes not required for metabolic cross-feeding. We sought to investigate whether these early mutations improve cooperativity by manifesting in synergistic epistasis between genomes of the mutually interacting species. Specifically, we have characterized evolutionary trajectories of syntrophic interactions of Desulfovibrio vulgaris (Dv) with Methanococcus maripaludis (Mm) by longitudinally monitoring mutations accumulated over 1000 generations of nine independently evolved communities with analysis of the genotypic structure of one community down to the single-cell level. We discovered extensive parallelism across communities despite considerable variance in their evolutionary trajectories and the perseverance within many evolution lines of a rare lineage of Dv that retained sulfate-respiration (SR+) capability, which is not required for metabolic cross-feeding. An in-depth investigation revealed that synergistic epistasis across pairings of Dv and Mm genotypes had enhanced cooperativity within SR− and SR+ assemblages, enabling their coexistence within the same community. Thus, our findings demonstrate that cooperativity of a mutualism can improve through synergistic epistasis between genomes of the interacting species, enabling the coexistence of mutualistic assemblages of generalists and their specialized variants.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Dirty bomb source term characterization and downwind dispersion: Review of experimental evidence

Dirty bombs are considered one of the easiest forms of radiological terrorism, a form of terrorism based on the deliberate use of radiological material to cause adverse effects in a target population. One U.S. Government official has even described a dirty bomb attack as “all but inevitable”. While people in the vicinity of the blast may experience acute radiation effects, people downwind may unknowingly be contaminated by the radioactive airborne particulate and face increased long-term cancer risk. The likelihood of increased cancer risk depends on the radionuclide used and its specific activity, its aerosolization potential, the particle sizes generated in the blast, and where a person is with respect to the detonation. Different studies have reported that plausible radionuclides for dirty bomb include 60 Co, 90 Sr, 137 Cs, 192 Ir, 241 Am based on their availability in commercial sources as well as safeguards, the amount needed for adverse health effects, previous mishandling of radionuclides and malicious uses. In order to have increased long-term cancer risk, the radionuclide would have to deposit inside the body by entering the respiratory tract and then possibly migrate to other organs or bones (ground shine is not considered in this paper because areas affected by the event will likely become inaccessible). This implies that the particles will have to be smaller than 10 μm to be inhaled. Experiments involving the detonation of dirty bombs have shown that particles or droplets smaller than 10 μm are generated, independently from the initial radionuclide or its state (e.g., powder, solution). Atmospheric tests have shown that in unobstructed terrain, the radionuclide laden cloud can travel kilometers downwind even for relatively small amounts of explosives. Furthermore, buildings in the path of the cloud can change the dose rate. For instance, in one experiment with a single building, the dose rate was 1–2 orders of magnitude lower behind the obstacle compared to its front face. For people walking around, the amount of particulate deposited on them and inhaled will depend on their path relative to the cloud, resulting in the counterintuitive result that the closer people may actually not be the ones more at risk because they could simply miss the bulk of the cloud in their wandering. In summary, the long-term cancer risk for people caught in a dirty bomb cloud away from the detonation requires considering where and when the people are, which radionuclide was used, and the layout of the obstacles (e.g., buildings, vegetation) in the path of the cloud.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗
DOE OSTI2023

Biomass yield in a genetically diverse Miscanthus sacchariflorus germplasm panel phenotyped at five locations in Asia, North America, and Europe

Abstract Miscanthus is a high‐yielding bioenergy crop that is broadly adapted to temperate and tropical environments. Commercial cultivation of Miscanthus is predominantly limited to a single sterile triploid clone of Miscanthus × giganteus , a hybrid between Miscanthus sacchariflorus and M. sinensis. To expand the genetic base of M. × giganteus , the substantial diversity within its progenitor species should be used for cultivar improvement and diversification. Here, we phenotyped a diversity panel of 605 M. sacchariflorus from six previously described genetic groups and 27 M. × giganteus genotypes for dry biomass yield and 16 yield‐component traits, in field trials grown over 3 years at one subtropical location (Zhuji, China) and four temperate locations (Foulum, Denmark; Sapporo, Japan; Urbana, Illinois; and Chuncheon, South Korea). There was considerable diversity in yield and yield‐component traits among and within genetic groups of M. sacchariflorus , and across the five locations. Biomass yield of M. sacchariflorus ranged from 0.003 to 34.0 Mg ha −1 in year 3. Variation among the genetic groups was typically greater than within, so selection of genetic group should be an important first step for breeding with M. sacchariflorus . The Yangtze 2x genetic group (=ssp. lutarioriparius ) of M. sacchariflorus had the tallest and thickest culms at all locations tested. Notably, the Yangtze 2x genetic group's exceptional culm length and yield potential were driven primarily by a large number of nodes (>29 nodes culm −1 average over all locations), which was consistent with the especially late flowering of this group. The S Japan 4x, the N China/Korea/Russia 4x, and the N China 2x genetic groups were also promising genetic resources for biomass yield, culm length, and culm thickness, especially for temperate environments. Culm length was the best indicator of yield potential in M. sacchariflorus . These results will inform breeders' selection of M. sacchariflorus genotypes for population improvement and adaptation to target production environments.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Computer-aided classification of suspicious pigmented lesions using wide-field images

Early identification of melanoma is conducted through whole-body visual examinations to detect suspicious pigmented lesions, a situation that fluctuates in accuracy depending on the experience and time of the examiner. Computer-aided diagnosis tools for skin lesions are typically trained using pre-selected single-lesion images, taken under controlled conditions, which limits their use in wide-field scenes. Here, we propose a computer-aided classifier system with such input conditions to aid in the rapid identification of suspicious pigmented lesions at the primary care level. 133 patients with a multitude of skin lesions were recruited for this study. All lesions were examined by a board-certified dermatologist and classified into “suspicious” and “non-suspicious”. A new clinical database was acquired and created by taking Wide-Field images of all major body parts with a consumer-grade camera under natural illumination condition and with a consistent source of image variability. 3–8 images were acquired per patient on different sites of the body, and a total of 1759 pigmented lesions were extracted. A machine learning classifier was optimized and build into a computer aided classification system to binary classify each lesion using a suspiciousness score. In a testing set, our computer-aided classification system achieved a sensitivity of 100% for suspicious pigmented lesions that were later confirmed by dermoscopy examination (“SPL_A”) and 83.2% for suspicious pigmented lesions that were not confirmed after examination (“SPL_B”). Sensitivity for non-suspicious lesions was 72.1%, and accuracy was 75.9%. With these results we defined a suspiciousness score that is aligned with common macro-screening (naked eye) practices. This work demonstrates that wide-field photography combined with computer-aided classification systems can distinguish suspicious from non-suspicious pigmented lesions, and might be effective to assess the severity of a suspicious pigmented lesions. We believe this approach could be useful to support skin screenings at a population-level.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Improved evaluation of safeguards parameters from spent fuel measurements with the Differential Die-Away (DDA) instrument

The Differential Die-Away (DDA) technique is a highly sensitive non-destructive assay method for characterizing and detecting the presence of fissile material within an item of interest. DDA utilizes a series of pulses from a neutron generator (NG) to actively interrogate an item of interest. The die-away time of the neutron population induced by this active interrogation and the integral of the total differential die-away signal can be used to characterize items such as nuclear waste drums and spent nuclear fuel assemblies. In this work, Los Alamos National Laboratory (LANL) conceptualized, designed, and fabricated a DDA instrument that was deployed for field test measurements at the Central Interim Storage Facility for Spent Nuclear Fuel (Clab) in Oskarshamn, Sweden. The instrument performed multiple static measurements at fixed locations and dynamic axial scans of 15 pressurized water reactor (PWR) and 10 boiling water reactor (BWR) spent fuel assemblies, collecting both passive and active measurement data. The static assays of the assemblies measured the differential die-away signal, die-away time, and total passive neutron emission rate to create calibration curves for the evaluation of assembly multiplication, burnup, initial enrichment, effective fissile mass, and total elemental plutonium mass. Each calibration curve was optimized by minimizing the relative root mean square error (RRMSE) of assembly assay results compared to declared assembly parameters. The same quantities were also measured with the axial scans, and the resulting data were applied in two ways: (1) in the creation of calibration curves to improve evaluation of the same safeguards parameters as static assays, and (2) for comparison to simulation. In most cases, across both PWR and BWR assemblies, axial scan data improved the estimation of the above parameters, quantified by decreasing the calibration curve RRMSE. These axial scan results demonstrate the ability of the DDA instrument and analysis method to characterize spent PWR and BWR fuel as well as, or better than, a static assay of the same assembly. Furthermore, the DDA instrument’s unique ability to obtain both active and passive data in a single, axial scan of an entire spent fuel assembly represents a more efficient and accurate way of assaying spent fuel for verification purposes. These results represent a significant advancement for characterizing spent nuclear fuel compared to current technologies.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Cancer Incidence Trends in Successive Social Generations in the US

Importance: The incidence of some cancers in the US is increasing in younger age groups, but underlying trends in cancer patterns by birth year remain unclear. Objective: To estimate cancer incidence trends in successive social generations. Design, Setting, and Participants: In this cohort study, incident invasive cancers were ascertained from the Surveillance, Epidemiology, and End Results (SEER) program’s 13-registry database (November 2020 submission, accessed August 14, 2023). Invasive cancers diagnosed at ages 35 to 84 years during 1992 to 2018 within 152 strata were defined by cancer site, sex, and race and ethnicity. Exposure: Invasive cancer. Main Outcome and Measures: Stratum-specific semiparametric age-period-cohort (SAGE) models were fitted and incidence per 100 000 person-years at the reference age of 60 years was calculated for single-year birth cohorts from 1908 through 1983 (fitted cohort patterns [FCPs]). The FCPs and FCP incidence rate ratios (IRRs) were compared by site for Generation X (born between 1965 and 1980) and Baby Boomers (born between 1946 and 1964). Results: A total of 3.8 million individuals with invasive cancer (51.0% male; 8.6% Asian or Pacific Islander, 9.5% Hispanic, 10.4% non-Hispanic Black, and 71.5% non-Hispanic White) were included in the analysis. In Generation X vs Baby Boomers, FCP IRRs among women increased significantly for thyroid (2.76; 95% CI, 2.41-3.15), kidney (1.99; 95% CI, 1.70-2.32), rectal (1.84; 95% CI, 1.52-2.22), corpus uterine (1.75; 95% CI, 1.40-2.18), colon (1.56; 95% CI, 1.27-1.92), and pancreatic (1.39; 95% CI, 1.07-1.80) cancers; non-Hodgkins lymphoma (1.40; 95% CI, 1.08-1.82); and leukemia (1.27; 95% CI, 1.03-1.58). Among men, IRRs increased for thyroid (2.16; 95% CI, 1.87-2.50), kidney (2.14; 95% CI, 1.86-2.46), rectal (1.80; 95% CI, 1.52-2.12), colon (1.60; 95% CI, 1.32-1.94), and prostate (1.25; 95% CI, 1.03-1.52) cancers and leukemia (1.34; 95% CI, 1.08-1.66). Lung (IRR, 0.60; 95% CI, 0.50-0.72) and cervical (IRR, 0.71; 95% CI, 0.57-0.89) cancer incidence decreased among women, and lung (IRR, 0.51; 95% CI, 0.43-0.60), liver (IRR, 0.76; 95% CI, 0.63-0.91), and gallbladder (IRR, 0.85; 95% CI, 0.72-1.00) cancer and non-Hodgkins lymphoma (IRR, 0.75; 95% CI, 0.61-0.93) incidence decreased among men. For all cancers combined, FCPs were higher in Generation X than for Baby Boomers because gaining cancers numerically overtook falling cancers in all groups except Asian or Pacific Islander men. Conclusions and Relevance: In this model-based cohort analysis of incident invasive cancer in the general population, decreases in lung and cervical cancers in Generation X may be offset by gains at other sites. Generation X may be experiencing larger per-capita increases in the incidence of leading cancers than any prior generation born in 1908 through 1964. On current trajectories, cancer incidence could remain high for decades.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Geographically Dependent Sustainability Indicators for Comparison of Conventional Vegetable Production to Controlled-Environment Agriculture

Many food system lifecycle analyses distill agricultural production and supply chain impacts into single-value sustainability metrics for various food categories. These studies provide an overview of the food supply system that highlight striking results such as the GHG impacts of meat production. The supply chain impacts of vegetable production occupy the middle ground; higher than average food loss and waste, lower than average overall energy use, etc. However, aggregated results obscure the sustainability implications of the location of food production, especially for vegetables. Moreover, the increasing instability of food production systems are not captured, as illustrated by a recent Washington Post article. According to a UC Merced study conducted for the state, California farmers left nearly 400,000 acres of agricultural land unplanted last year because of a lack of water. The result, the study found, was a direct economic cost to farmers of $1.1 billion and the loss of nearly 9,000 agricultural jobs. (The Washington Post, March 21, 2022.) Previous work quantified the food-energy-water nexus implications of transitioning vegetable production from large, centralized agricultural operations to smaller distributed production in controlled-environment farms (CEA). The importance of location-specific data is especially evident for water use. Water impacts of the food system are primarily local to the region where food is produced, water impacts vary significantly between locations, and water stress is a major concern in locations that currently host large agricultural operations. Location-specific data is needed to accurately assess the water impacts of transitioning to CEA. The location of farms in relation to consumers impacts transportation energy use, food loss and waste, and requirements for food processing (e.g., to reduce weight, preserve foods for long storage, and package foods to reduce damage and loss) Reducing transport is particularly relevant for agricultural products that could be grown in CEAs (fruits, vegetables, protein). Access to nutritious food is not evenly distributed in the population. Remote communities, communities in harsh environments, and economically-disadvantaged communities often have poor access to healthy foods. CEA is ideally suited to these environments. However, the energy and water use of CEA, while in many respects lower overall than conventional supply chains, are concentrated within communities and could have significant local impacts. This paper reports on development of sustainability metrics that seek to capture the tradeoffs between the current supply chain and a CEA supply chain for vegetables; focusing on the location-dependent implications of water use, the transition from largely fossil fuel based energy use to electricity, and the food access, resilience and wellbeing implications of urban versus rural food production.

controlled-environment agriculture↗
DOE OSTI2023

Crowded supported metal atoms on catalytically active supports may compromise intrinsic activity: A case study of dual-site Pt/α-MoC catalysts

Increasing the surface population of supported catalytic sites, assuming these sites are stable, is considered a straightforward approach to improving the overall catalytic performance. Here, we report an exception represented by the Pt/α-MoC catalysts featuring atomically dispersed Pt. The Pt/α-MoC catalysts display very high activity for the reverse water gas shift reaction with near 100% CO selectivity for CO 2 :H 2 ratios from 0.25 to 4 and from 250 to 400 °C. Despite the excellent performance, the intrinsic activity per Pt-centric catalytic center declines as the Pt loading increases from 0.1 to 1.0 wt%. With the dispersed Pt evolving from isolated atoms to fully exposed ensembles, the shrinking inter-Pt-atom space impedes CO 2 activation at the critical Pt-Mo interfaces, where the Pt shall temporarily take the -O intermediates. The Pt, even as atomically dispersed without noticeable sintering, is underutilized in such a crowded state. This caution for high-loading catalyst design is translational to other systems where the direct catalytic roles of the supports are crucial.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Tutorial: Langevin Dynamics methods for aerosol particle trajectory simulations and collision rate constant modeling

The Langevin Dynamics (LD) method (also known in the literature as Brownian Dynamics) is routinely used to simulate aerosol particle trajectories for transport rate constant calculations as well as to understand aerosol particle transport in internal and external fluid flows. This tutorial intends to explain the methodological details of setting up a LD simulation of a population of aerosol particles and to deduce rate constants from an ensemble of classical trajectories. We discuss the applicability and limitations of the translational Langevin equation to model the combined stochastic and deterministic motion of particles in fields of force or fluid flow. The drag force and stochastic “diffusion” force terms that appear in the Langevin equation are discussed elaborately, along with a summary of common forces relevant to aerosol systems (electrostatic, gravity, van der Waals, …); a commonly used first order and a fourth order Runge-Kutta time stepping schemes for linear stochastic ordinary differential equations are presented. A MATLAB® implementation of a LD code for simulating particle settling under gravity using the first order scheme is included for illustration. Scaling analysis of aerosol transport processes and the selection of timestep and domain size for trajectory simulations are demonstrated through two specific aerosol processes: particle diffusion charging and coagulation. Fortran® implementations of the first order and fourth order time-stepping schemes are included for simulating the 3D motion of a particle in a periodic domain. Lastly, potential applications and caveats to the usage of LD are included as a summary.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Population genomics of the pathogenic yeast Candida tropicalis identifies hybrid isolates in environmental samples

Candida tropicalis is a human pathogen that primarily infects the immunocompromised. Whereas the genome of one isolate, C. tropicalis MYA-3404, was originally sequenced in 2009, there have been no large-scale, multi-isolate studies of the genetic and phenotypic diversity of this species. Here, we used whole genome sequencing and phenotyping to characterize 77 isolates of C. tropicalis from clinical and environmental sources from a variety of locations. We show that most C. tropicalis isolates are diploids with approximately 2–6 heterozygous variants per kilobase. The genomes are relatively stable, with few aneuploidies. However, we identified one highly homozygous isolate and six isolates of C. tropicalis with much higher heterozygosity levels ranging from 36–49 heterozygous variants per kilobase. Our analyses show that the heterozygous isolates represent two different hybrid lineages, where the hybrids share one parent (A) with most other C. tropicalis isolates, but the second parent (B or C) differs by at least 4% at the genome level. Four of the sequenced isolates descend from an AB hybridization, and two from an AC hybridization. The hybrids are MTLa/α heterozygotes. Hybridization, or mating, between different parents is therefore common in the evolutionary history of C. tropicalis. The new hybrids were predominantly found in environmental niches, including from soil. Hybridization is therefore unlikely to be associated with virulence. In addition, we used genotype-phenotype correlation and CRISPR-Cas9 editing to identify a genome variant that results in the inability of one isolate to utilize certain branched-chain amino acids as a sole nitrogen source.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

The J-elongated conformation of β 2 -glycoprotein I predominates in solution: Implications for our understanding of antiphospholipid syndrome

β 2 -Glycoprotein I (β 2 GPI) is an abundant plasma protein displaying phospholipid-binding properties. Because it binds phospholipids, it is a target of antiphospholipid antibodies (aPLs) in antiphospholipid syndrome (APS), a life-threatening autoimmune thrombotic disease. Indeed, aPLs prefer membrane-bound β 2 GPI to that in solution. β 2 GPI exists in two almost equally populated redox states: oxidized, in which all the disulfide bonds are formed, and reduced, in which one or more disulfide bonds are broken. Furthermore, β 2 GPI can adopt multiple conformations (i.e. J-elongated, S-twisted, and O-circular). While strong evidence indicates that the J-form is the structure bound to aPLs, which conformation exists and predominates in solution remains controversial, and so is the conformational pathway leading to the bound state. Here, we report that human recombinant β 2 GPI purified under native conditions is oxidized. Moreover, under physiological pH and salt concentrations, this oxidized form adopts a J-elongated, flexible conformation, not circular or twisted, in which the N-terminal domain I (DI) and the C-terminal domain V (DV) are exposed to the solvent. Consistent with this model, binding kinetics and mutagenesis experiments revealed that in solution the J-form interacts with negatively charged liposomes and with MBB2, a monoclonal anti-DI antibody that recapitulates most of the features of pathogenic aPLs. We conclude that the preferential binding of aPLs to phospholipid-bound β 2 GPI arises from the ability of its preexisting J-form to accumulate on the membranes, thereby offering an ideal environment for aPL binding. We propose that targeting the J-form of β 2 GPI provides a strategy to block pathogenic aPLs in APS.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Chemical Composition and Mixing State of Wintertime Aerosol from the European Arctic Site of Ny-Ålesund, Svalbard

The Arctic is rapidly warming, and aerosols play an increasingly important role by scattering and absorbing sunlight and by participating in cloud formation. Their optical and cloud-forming properties depend on the mixing state and chemical composition, but observations of these features remain limited. This study comprehensively characterizes 25,254 individual particles collected at Ny-Ålesund, Svalbard (November −December 2020), using microspectroscopy techniques to investigate their size, morphology, mixing state, and chemical composition. Fresh sea salt aerosols (SSA) were identified as the most abundant (∼85%), of the total observed aerosol population, with potential sources from sea spray and blowing snow. Air masses originating from the Arctic Ocean surrounding Svalbard likely contribute to increased concentrations of sub-micrometer “Fresh SSA” particles. “Aged SSA” particles (7.4%) are enriched in sulfur and nitrogen, compared to “Fresh SSA”. These elevated ratios may result from various atmospheric aging processes including the uptake of sulfuric and nitric acids. Here, our results suggest that aged SSA, with sizes larger than 300 nm, likely underwent chlorine depletion by sulfuric and nitric acids during transport. Additionally, elemental analysis reveals that both fresh and aged SSA can mix with dust particles, regardless of the SSA size (49.9% in sub-micrometer size and 50.1% in super-micrometer size, respectively). Dust particles are efficient ice-nucleating particles (INPs), and SSA is known to act as cloud condensation nuclei (CCN), and therefore, their mixtures may inherit both properties. The non-negligible number (4.4%) of SSA-dust mixtures underscores the importance of these particles as potential sources of CCN and INP in the Arctic atmosphere.

Arctic↗