Search NASA⌕ Search

SEARCH · Search NASA

Results for “Open Source Open Science”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,549 records · Page 86
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Data from: "Warming and provenance limit tree recruitment across and beyond the elevation range of subalpine forest"

This data package contains data used to support conclusions drawn in “Warming and provenance limit tree recruitment across and beyond the elevation range of subalpine forest”, by Kueppers et al. 2017. Data were collected in field sites within the Alpine Treeline Warming Experiment (ATWE), located on Niwot Ridge, on the eastern slope of the Colorado Rocky Mountains, USA. Files containing geospatial data are also included, to provide additional locational context.There are four document formats associated with this archive: three comma-separated values (.csv) files, three Microsoft Excel (.xlsx) files, one .pdf data user’s guide, four keyhole markup language (.kml) files, and a compressed folder containing seven ESRI shapefiles (.shp). The .csv files can be opened using any simple text-editor software, R, or Microsoft Excel. The .xlsx files can only be opened using Microsoft Excel. The .kml file can be opened by Google Earth and Google Maps, and the shapefiles can be opened with any GIS application compatible with the file type, such as ESRI’s ArcGIS, and QGIS.We provide two versions of the seedling data file: “PIEN_PIFLseedlings20150522_20150525rev12222020.csv/.xlsx” (hereafter PIEN_PIFLseedlings2015) and “PIEN_PIFLseedlings20160408rev12222020.csv/.xlsx” (hereafter PIEN_PIFLseedlings2016). PIEN_PIFLseedlings2015 contains the data we used in the paper. PIEN_PIFLseedlings2016 contains an updated version of these data that includes sampling from later years. The main differences between the two files lie in the columns titled “k[YEAR],” which describe the number of seedlings that were killed in a particular year. In PIEN_PIFLseedlings2016, there also is an additional year of data for k2015, and k2014 also has additional data input for the 2014 cohort. Additionally, in years 2010-2014, there are minor differences in the number of seedlings killed -- in as few as 0 plots (in 2011) to as many as 5 plots (in 2014) -- due to errors in data input that were rectified in later years.------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------Upslope range shifts by subalpine tree species are a widely anticipated effect of climate change. Climate niche models predict subalpine forests to expand upslope, given more suitable growing conditions for adult trees. However, these models do not take into account climates required for successful seedling recruitment and establishment, an essential element for expansion. Further, localized upper treeline populations are hypothesized to contain favorable traits for colonizing the alpine. To test these expectations and to expand our knowledge of seedling recruitment under climate change, we designed a common garden, climate-warming experiment spread across an elevation gradient at Niwot Ridge in the Colorado Rocky Mountains. We focus on two widespread Western North American species, Engelmann spruce (Picea engelmannii Parry ex. Engelm) and limber pine (Pinus flexilis James), which occur at treeline. While the former is considered a late-seral species more tolerant of shade, limber pine is a shade-intolerant pioneer species able to establish on infertile sites.Every autumn, seeds of the two species were collected from high- (3370 m–3570 m) and low-provenance (2910–3240 m) sources close to the experimental sites and sown in our plots. A subset of plots were heated and another subset watered over the summer months to offset the effects of warming. Across five years, we found that seeds originating from low elevation recruited more strongly for both species, although this provenance difference diminished by the fourth year for Engelmann spruce, likely due to small sample sizes. Despite the recruitment of low-provenance seed, warming treatments decreased recruitment at all elevations. Combining this with the likeliness and availability of lower-quality, high provenance seed moving upslope at the treeline, tree migration into the alpine may be slowed. Overall, our findings suggest that the hardier limber pine is likely to become a more significant species in subalpine forest communities in the future, while the more sensitive Engelmann spruce may experience range contraction.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Numerical Simulations of Geologic Storage Reservoir Management to Support Risk Mitigation Evaluation

This report provides a detailed description of a set of numerical simulations that represent reservoir behavior over time in response to different operational decision scenarios for detection of potential leakage and reduction or avoidance of leakage impact at a hypothetical geological carbon storage (GCS) site. These simulations serve as the basis for a series of GCS leakage risk forecasts that are to be developed using the National Risk Assessment Partnership’s Open-Source Integrated Assessment Model (NRAP-Open-IAM), and a demonstration of a simple decision support workflow for evaluation of mitigation strategies based on results of those system model forecasts. This risk assessment and decision support study is forthcoming. Four injection scenarios were considered: a constant rate carbon dioxide (CO 2 ) injection case (base case), a case with CO 2 injection rate adjustment, a case with early termination of injection operations, and a case with brine extraction. CO 2 injection operations were controlled to ensure that the pressure transient remains below the defined manageable reservoir fracture pressure, with consideration shown to hypothetical locations within the modeled spatial domain where the overburden was weaker and lower transient pressure increases were allowable. Additionally, a brine extraction alternative was considered as a reservoir management and risk mitigation option to reduce reservoir pressure, steer the plume away from any hypothetical geohazard such as fault as needed, and enhance storage capacity. Such operational actions contribute to risk management overtime. This study explores the potential utility of reservoir management for risk reduction at GCS sites. This study shows that the injection design may modify the time to CO 2 breakthrough at a legacy well; in particular, these results show that brine extraction can add value for mitigating risk both by delaying leakage and reducing pressure build-up. For the scenario considered, both pressure plots and pressure distributions demonstrate that pressure build-up was decreased by 3% with brine extraction. Additionally, extraction of brine afforded enhancement of CO 2 storage capacity by 5% compared to the base case. These findings suggest that brine extraction has substantial potential to steer the risk-related reservoir effects away from known geohazards (e.g., faults and legacy wells) by conducting pressure transient effects and CO 2 plume movement toward the production well. Injection rate adjustment scenarios considered in this study show potential value for managing both reservoir pressure transients and CO 2 plume behavior. Operational actions for reducing injection and/or early termination of injection (as compared to the base case), however, require careful design; tailoring both the extent and timing of injection rate adjustment over the injection and post-injection operational period must be thoroughly planned to balance maximizing storage and minimizing subsurface environmental risk. The study also gives preliminary consideration to the effectiveness that monitoring strategy may play in providing useful information to inform reservoir management decisions for risk reduction. Two types of monitoring were considered: 1) pressure build-up or pressure transient; and 2) potential leakage detection from a CO 2 mass or plume. Four hypothetical legacy wells, two plugged and two abandoned, were placed in the model domain. Monitoring along these wells was measured over time in individual stacked reservoir formations and shale formations to support risk mitigation decisions, especially operational decisions that assisted in risk reduction. These simulations will serve as the basis for a series of GCS leakage risk forecasts that are to be developed using NRAP’s Open-IAM, and demonstration of a simple decision support workflow for comparative assessment of mitigation alternatives based on results of those system model forecasts. This risk assessment and decision support study is forthcoming.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Expanding the Breeder’s Toolbox for Perennial Grasses

With the increase in world energy demand and the environmental impacts associated with continued fossil fuel use, there is a great need for the development of alternative and sustainable fuel sources. Switchgrass (Panicum virgatum L.), a perennial grass native to North America, is poised to become one of the first dedicated biomass crops deployed on a large scale in the United States in large part due to its inherent high yield, adaptability and perennial nature. Current ‘cultivars’ of switchgrass are essentially undomesticated wild selections from natural populations. Thus, there is considerable potential for improvement of this emerging energy crop. Traditional breeding approaches in switchgrass have been hampered by its self-incompatibility and sensitivity to inbreeding, therefore there is a significant need to develop new tools for improved switchgrass breeding. The proposed research uses a systems biology approach to accelerate switchgrass breeding, to develop its biotechnological improvement through the generation of stress-tolerant varieties, and to establish ways to minimize the potential impact of transgenes on ecosystems. In this proposal, we will develop new breeding tools for perennial grasses and apply these tools toward improving switchgrass. Specifically, we will employ two complementary approaches to overcome the difficulty of breeding a large, polyploid, self-incompatible plant. The first approach will accelerate conventional breeding by developing a method to rapidly create doubled haploid (homozygous) lines for breeding. This approach is based on altering CENH3, a centromere-specific histone, leading to the production of haploid offspring when the centromere mutant is crossed to wild type plants. Subsequent genome doubling results in fully homozygous individuals and overcomes one of the major limitations in breeding self-incompatibile crops. These homozygous lines would allow switchgrass breeders to apply a variety of breeding approaches that have been previously impossible. The second approach is to develop tools and reagents to accelerate the biotechnological improvement of switchgrass including: modules for improved stress tolerance, a test bed to evaluate transgenes in a perennial model grass and a robust gene containment system. In order to maintain a favorable energy balance and avoid competition with food crops, dedicated biomass crops must be grown with minimal inputs (fertilizer and water) on marginal lands that are unsuited to the traditional high input agriculture necessary to produce food. Thus, abiotic stress tolerance and efficient water and nutrient use are of paramount importance. Considerable basic research has been directed at these areas and this knowledge has been used to develop transgenic approaches to greatly improve water and nutrient use efficiency. By applying these approaches to switchgrass we will rapidly increase drought tolerance and nutrient use efficiency. This approach can rapidly introduce these traits in different cultivars allowing breeders to add these traits to their elite germplasm. Since biotechnologically improved switchgrass must ultimately be grown in open fields, they must be designed to minimize the potential impact of the transgenes on non-target ecosystems. The best way to do this is to minimize gene flow from the transgenic plants. Thus, we will develop technology to introduce sterility into the transgenic plants. We will then combine this technology with the stress resistance modules to create switchgrass lines with enhanced resistance to abiotic stresses.

09 BIOMASS FUELS↗
DOE OSTI2021

A trait-based framework for linking microbial communities with carbon transformations under precipitation change

Droughts are common throughout the world. As the climate changes, droughts may become more frequent and intense. Still, scientists are uncertain about how drought will affect the natural world, particularly the bacteria, fungi, and other microbes that live in soils. These tiny life forms are crucial because they control the Earth’s flows of carbon and essential nutrients. Researchers at the University of California, Irvine, and Lawrence Berkeley National Laboratory teamed up to study how the microbiome, or collection of bacteria and fungi in the soil, deals with drought. Since 2007, the researchers have used shelters with retractable roofs to prevent nearly half of normal rainfall from reaching grass and shrub ecosystems, and their soil microbiomes, in Southern California. The study team discovered that microbes have some clever tricks up their sleeve for surviving drought. When growing on dead grass as a food source, microbes ramp up production of specialized chemicals called osmolytes that keep their cells from drying out. But microbes growing on dead shrubs face another problem. Unlike grass, shrub leaves are a lousy food source. To digest and consume shrub leaves, microbes have to exude more enzymes, which act like biochemical chef knives that chop complex leaf molecules into bite-sized pieces. Carbon is the coin of the microbial realm, earned via enzyme action or slurping up dead plant juices. Microbes growing under normal conditions on tasty dead grass have it easy: they can spend most of their carbon currency on growth. With drought, life gets harder as microbes need to pay up for osmolytes and ramp down their growth. It gets worse with shrub leaves because microbes have to multi-task among growth, enzyme secretion, and osmolyte production. When drought hits, microbes on shrub leaves forgo the osmolytes, probably because losing the carbon revenue from enzyme investment would be a deal-breaker for survival. The next question tackled by the researchers asked how the genes controlling microbial lifestyles sort out across the tree of life. Most microbiologists thought these lifestyles would correspond to rather large branches on the tree. But the study team found that in fact, very closely related microbes differ in important and interesting ways. For example, bacteria that have nearly identical housekeeping genes respond distinctively to warming, rainfall, and plant chemistry. As a result, soil microbiomes are much richer in diversity than originally thought. And studying microbial diversity in much greater detail could open up many more possibilities for how microbial life deals with changing environmental conditions. Trying to understand microbial life without the fine details of genetic diversity is like trying to stream Netflix on a dial-up connection. By looking across the landscape, the researchers revealed that microbial diversity is absolutely critical for maintaining the planet’s flows of carbon and nutrients. The study team designed a new technology—microbial cages—for transplanting intact microbiomes. With the cages, the researchers could move microbiomes to novel environments and compare their ability to cycle carbon and nutrients. In some cases, performance tailed off when microbiomes found themselves in a new environment, but in other cases, performance rivaled or even exceeded that of the resident microbiome. And even the low performers eventually caught up to the native microbiomes if given sufficient time. These findings mean that microbiomes—at least in Southern California—may be resilient to climate shifts due to a high diversity of microbial lifestyles. Coping with heat and drought may literally be in their DNA. The last piece of the research puzzle, and a “Holy Grail” for microbial ecologists, is to forecast the behavior of diverse microbiomes. To meet this challenge, the study team developed new theory and computer models. For the first time, these models account for hundreds of different microbes and how their intricate lifestyles cope with drought. The models are starting to connect the tiniest microbes with the global cycles that sustain Earth’s farms, fields, and forests. With that connection, it will be easier for society to plan for a world with more droughts and other climate disruptions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

The Uranium-Containing and Thorium-Containing Anions Studied by Photoelectron Spectroscopy

An in-depth knowledge of actinide chemistry is fundamental to many aspects of nuclear science and technology, including the synthesis and processing of materials and the remediation of waste disposal sites. Among the actinides, the chemical bonding behaviors of actinium and thorium resemble those of the transition metals; the 5f-electrons of protactinium, uranium, neptunium, and plutonium often play important roles in their bonding; and among the still heavier elements, their bonding tends to mimic the lanthanide elements in terms of electron shielding and their f-electron contributions. Bonding that involves 5f-electrons, however, is especially important, in part because of the significance of uranium and plutonium, but also because these elements are among the few where f-electron participation in bonding is relatively common. This work focused on studying uranium-containing and thorium-containing anions in the gas phase using negative ion photoelectron spectroscopy. Since this technique directly probed valence electrons, it was uniquely positioned to address open questions regarding molecular bonding and electron configurations. A particularly important issue concerned how bonding in actinide-containing molecules was affected by modifications to their actinide atoms’ environment, i.e., due to their interaction with ligands. A closely related question was how actinide atoms’ suborbitals were qualitatively reordered and their energies quantitatively shifted as a result of their ligated environments. These were especially relevant issues in regard to uranium due to it having multiple possible oxidation states (OS) and the potential for 5f electron participation in bonding. The effects of ligands on oxidation states and 5f-orbital energies in uranium bonding was expected to be pronounced. Both ligands and excess electrons were seen as probes of actinide atoms within actinide-containing molecules. Our strategy for advancing knowledge of chemical bonding in the actinide-containing species utilized the synergy between experiments and theory, where in some cases experimental results validated theory and where in others computational results assisted in interpreting experiments. Calculations on actinide systems are terrifically challenging due to large spin-orbit interactions, relativistic effects, and just the sheer number of electrons involved. Even in the simplest species, e.g., U and U2, the most sophisticated, modern calculations carried out by the most experienced theorists often only approximate experimentally-measured values, such as electron affinities. For theory to provide confident predictions that can be used to solve real problems it needed an iterative and ultimately corrective mechanism by which its methods can develop further. Experiments can be used to identify when theory has failed; whereupon the subsequent process of using the experiment-theory interplay can be used to find the cause of the failure. Upon fixing it in one case, different test species can be proposed and studied by the experiment-theory combination to determine whether the problem has been corrected. Thus, experiments not only measure the values of molecular properties, they also provide navigational 3 beacons that keep computations off the reefs in an otherwise dark sea with few reference points. Experimental measurements in the actinide field are not only important, they are in actuality essential to computational progress. While it was not always possible to compare the theoreticallydetermined quantity of interest directly with the same experimentally-measured observable, it was usually possible to compare consequential properties that are both calculable and measurable. In the work completed here electron affinities and electronic state spacings were often sensitive consequential parameters. Reasonable agreement between measured and computational values signaled that a calculation that was very likely to be on-track. We had established collaborative relationships with five computational groups, all of which have expertise in computational actinide chemistry. Their PI’s are L. Cheng, D. Dixon, L. Gagliardi, K. Peterson, and B. Vlaisavljevich. Our close interaction with our theory partners led to us suggesting systems to them and them to us. This reciprocal interaction between our experimental and their computational results was among the most important strengths of this work and was a thread woven throughout. Even though anion photoelectron spectroscopic studies are conducted on anions, much of the information that they provide, pertains to the electronic structure of the neutral counterparts of those anions; among these are electron affinities and electronically excited state spacings. Our experimental tools included several specialized ion sources for forming the anionic species of interest, a mass spectrometer for identifying and mass-selecting them, and an anion photoelectron spectrometer for determining their electron affinities (EA) and characterizing the electronic states of the selected anions’ neutral counterparts. Anion photoelectron spectroscopy is conducted by crossing a mass-selected beam of anions with a fixed-frequency laser beam and energy-analyzing the resultant photodetached electrons. The photodetachment process is governed by the energyconserving relationship: hν = EBE + EKE, where hν is the photon’s energy, EBE is the electron binding (photodetachment transition) energy, and EKE is the electron’s kinetic energy. In our apparatus mass-selection is accomplished via time-of-flight mass spectrometry (TOF-MS), electron energy analysis is achieved with either a magnetic bottle or by velocity mapped imaging. Photodetachment of electrons from anions is implemented via either Nd:YAG or excimer lasers. The photodetachment transition energy, i.e., the EBE, between the ground vibrational and electronic state of an anion and the ground vibrational and electronic state of that anion’s neutral counterpart is the adiabatic electron affinity (EA) of that neutral molecule. Likewise, photodetachment transitions between the ground vibrational and electronic state of an anion and the various electronically-excited states of that anion’s corresponding neutral map the electronic spectrum of that neutral species, i.e., the spectral spacings in the photoelectron spectrum are a mirror image of the neutral’s electronic spectrum. It was, of course, crucial to be able to form the anionic species of interest. There, we had a particularly broad field of anion sources from which to choose. These included several variants of pulsed laser vaporization (LV), laser photoemission, infrared desorption plus photoemission, pulsed arc discharge (PACIS), electrospray ionization (ESI), and Rydberg electron transfer (RET). Each of these anion sources were readily combined with, i.e., connected to, the anion photoelectron spectroscopic portion of our apparatus as described above. Among the sources that utilize lasers, visible light for LV sources as well as IR for desorption sources are provided by Nd:YAG lasers. Ultraviolet photons are provided by both Nd:YAG and excimer lasers, whereas the excitation wavelengths for RET experiments come from two Nd:YAG-pumped dye lasers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Transforming our understanding of chloroplast-associated genes through comprehensive characterization of protein localizations and protein-protein interactions

Bioenergy crops are a renewable source of fuels and are a critical base for building a carbon-neutral economy. Rational engineering of bioenergy crops has the potential to enhance the yields. However, our ability to engineer plants is limited because the functions of most genes remain unknown. Systematic characterization of gene function in plants thus has the potential to greatly accelerate bioenergy research. Here, we focus on the chloroplast, an underexplored energy-producing organelle that is a hallmark of plants. The chloroplast is one of the promising targets of biofuel crop engineering efforts because of its central role in photosynthesis, metabolism, and intracellular signaling. However, the protein composition of the chloroplast and the functions of most of its proteins remain poorly characterized. At the core of this project, we sought to comprehensively determine the localization of chloroplast-associated proteins and generate a spatially defined protein-protein interaction network for chloroplast. For this purpose, we used the leading model alga Chlamydomonas reinhardtii, which greatly increased experimental speed and throughput. We illustrated the value of our findings to land plants by determining the localization of Arabidopsis thaliana land plant homologs of the Chlamydomonas proteins. Altogether, we were successful in determining the localization of 1,034 chloroplast-associated proteins in Chlamydomonas. The localizations provide numerous insights into the spatial organization of chloroplasts and how they function to support photosynthesis. The localization patterns of distinct proteins revealed new chloroplast structures and revealed new spatial organization inside the chloroplast. We also identified new components of known chloroplast structures, such as the chloroplast envelope, nucleoid, plastoglobuli, and pyrenoid. We identified these new components by investigating the interacting partners of known proteins. Many proteins localized in both the chloroplast and other cellular structures, thereby hinting at new functions and communication between cellular structures. We also applied machine learning on the atlas to generate predictions for the location of all of the proteins in Chlamydomonas. This enabled us to assign putative functions to many uncharacterized proteins based on their cellular location. Altogether, this research establishes a rich resource that opens new avenues of investigation and guides future work in deciphering and manipulating chloroplast function. Next, we developed an extensive protein-protein interaction network for the chloroplast by performing affinity purification-mass spectrometry on ~1,150 tagged chloroplast-associated proteins, the first such large-scale study in any photosynthetic organism. This dataset reveals 4,694 high-confidence protein-protein interactions, offering insights into the functions of thousands of conserved poorly-characterized chloroplast proteins. This systematic identification of protein-protein interactions in the chloroplast also provides multiple exciting new research directions and a detailed blueprint of the chloroplast's operation. This research lays the groundwork to decipher the inner workings of the chloroplast, the cell structure at the heart of photosynthesis. The spatial atlas and protein-protein interactions reveal chloroplast organizational features that would not have been accessible with traditional approaches. The localization mapping, insights into the function, and research materials generated further provide a rich resource for the research community to advance the understanding of how the chloroplast is organized to enable engineering of enhanced photosynthetic organisms.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Materials laboratories of the future for alloys, amorphous, and composite materials

In alignment with the Materials Genome Initiative and as the product of a workshop sponsored by the US National Science Foundation, we define a vision for materials laboratories of the future in alloys, amorphous materials, and composite materials; chart a roadmap for realizing this vision; identify technical bottlenecks and barriers to access; and propose pathways to equitable and democratic access to integrated toolsets in a manner that addresses urgent societal needs, accelerates technological innovation, and enhances manufacturing competitiveness. Spanning three important materials classes, this article summarizes the areas of alignment and unifying themes, distinctive needs of different materials research communities, key science drivers that cannot be accomplished within the capabilities of current materials laboratories, and open questions that need further community input. Here, we provide a broader context for the workshop, synopsize the salient findings, outline a shared vision for democratizing access and accelerating materials discovery, highlight some case studies across the three different materials classes, and identify significant issues that need further discussion.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Epi Archive: automated data collection of notifiable disease data

LANL has built a software program that automatically collects global notifiable disease data—particularly data stored in files—and makes it available and shareable within the Biosurveillance Ecosystem(BSVE) as a new data source. This will improve the prediction and early warning of disease events and other applications. Most countries do not report national notifiable disease data in a machine-readable format. Data are often in the form of a file that contains text, tables and graphs summarizing weekly or monthly disease counts. This presents a problem when information is needed for more data intensive approaches to epidemiology, biosurveillance and public health as exemplified by the Biosurveillance Ecosystem(BSVE).While most nations do likely store their data in a machine-readable format, the governments are often hesitant to share data openly for a variety of reasons that include technical, political, economic, and motivational issues. For example, an attempt by LANL to obtain a weekly version of openly available monthly data, reported by the Australian government, resulted in an onerous bureaucratic reply. The obstacles to obtaining data included: paperwork to request data from each of the Australian states and territories, a long delay to obtain data (up to 3 months) and extensive limitations on the data’s use that prohibit collaboration and sharing. This type of experience when attempting to contact public health departments or ministries of health for data is not uncommon. A survey conducted by LANL of notifiable disease data reporting in 52 countries identified only 10 as being machine-readable and 42 being reported in pdf files on a regular basis. Within the 42 nations that report in pdf files, 32 report in a structured, tabular format and10 in a non-structured way. As a result, LANL has developed a tool-Epi Archive (formerly known as EPIC)-to automatically and continuously collect global notifiable disease data and make it readily accessible. We conducted a survey of the national notifiable disease reporting systems notating how the data is reported in two important dimensions: date standards and case definitions. The development of software to regularly ingests notifiable disease data frand makes this data available involved four main steps scraping, extracting, parsing and persisting. For scraping: we would examine website designs and determine reporting mechanisms for each country/website as well as what varies across the reporting mechanisms. We then designed and wrote code to automate the downloading of report pdf files, for each country. We stored report pdfs along with appropriate metadata for extracting and parsing. For extracting: we developed software that can extract notifiable disease data presented in tabular form from a pdf file. We combined the methodology of figure placement detection with the in-house developed table extraction and annotation heuristics. For parsing: we determined what to extract from each pdf dataset from the survey conducted. We then parsed the extracted data into uniform data structures correctly accommodating the dimensions surveyed and the various human languages. This task involved ingesting notifiable disease data in many disparate formats extracted from pdf files and coalescing the data into a standardized format. For persisting: We then store the data in the Epi Archive PostgreSQL database and make it available through the BSVE. The EpiArchive tool currently contains subnational notifiable disease data from 10 nations. When a user accesses the EpiArchive site, they are prompted with four fields: country, region, disease, and date duration. These fields allow the user to specify the location(down to the state level), the disease of interest, and the duration of interest. Upon form submission, a time series is generated from the users’ specifications. The generated time series can then be downloaded into a csv file if a user is interested in performing personal analysis. Additionally, the data from EpiArchive can be reached through an API. LANL as part of a currently funded DTRA effort so that it will automatically and continuously collect global notifiable disease data—particularly data stored in pdf files—and make it available and shareable within the Biosurveillance Ecosystem (BSVE) as a new data source. This will provide data to analytics and users that will improve the prediction and early warning of disease events and other applications.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Air-coupled tsunamis generated from impacts and airbursts: Our understanding before Hunga-Tonga Hunga-Ha'apai

The effort to prevent or mitigate the effects of an impact on Earth is known as planetary defense. A significant component of planetary defense research involves risk assessment. Much of our understanding of the risk from near-Earth objects comes from the geologic record in the form of impact craters, but not all asteroid impacts are crater-forming events. Small asteroids explode before reaching the surface, generating an airburst, and most impacts into the ocean do not penetrate the water to form a crater in the sea floor. The risk from these non-crater-forming ocean impacts and airbursts is difficult to quantify and represents a significant uncertainty in our assessment of the overall threat. We are currently working to better understand impact scenarios that can generate dangerous tsunamis. One of the suggested mechanisms for the production of asteroid–generated tsunamis is by direct coupling of the pressure wave to the water, analogous to the means by which a moving weather front can generate a meteotsunami. To test this hypothesis, we ran a series of airburst simulations and provided time-resolved pressure and wind profiles to use as source functions for tsunami models. We used the CTH hydrocode to model the various airburst scenarios to compare to the results of other simulations and provide time dependent boundary conditions as input to shallow-water wave propagation codes. The strongest and most destructive meteotsunamis are generated by atmospheric pressure oscillations with amplitudes of only a few hPa1 (mbar), corresponding to changes in sea level of a few cm. The resulting wave is strongest when there is a resonance between the ocean and the atmospheric forcing. A Proudman resonance takes place when the atmospheric disturbance’s translational speed (U) equals the longwave phase speed $\sqrt{gh}$ of shallow water wave. Coupling is strongest when the Froude number (Fr=U/c) is unity. A weather front propagates much slower than the speed of sound, so meteotsunamis are most common and dangerous in shallow bodies of water such as the Mediterranean Sea or Lake Michigan. By contrast, the blast wave from an airburst or crater-forming impact propagates at a speed faster than a tsunami in the deepest ocean, and a Proudman resonance cannot be achieved even though the overpressures are orders of magnitude greater. However, blast wave profiles are N-waves in which a sharp shock wave leading to overpressure is followed by a more gradual rarefaction to a much longer-duration underpressure phase. Even though the blast outruns the water wave it is forcing, the tsunami should continue to be driven by the out-of-resonance gradient associated with the suction phase, which may depend strongly on the details of the airburst or impact scenario. The open question is whether there are any conditions under which such an airburst-driven tsunami can be dangerous enough to contribute to the overall impact risk. We have also identified other potential mechanisms for airburst-generated tsunamis: 1) reaction force at the surface from the plume ejected into space, which carries significant momentum, 2) expanding toroidal vortices at the surface, which travel more slowly than the shock wave and can generate a Proudman resonance in relatively shallow ocean (such as continental shelf), and 3) steam explosion from seawater ablation by a “Type II” (Libyan Desert Glass-type) airburst in which the hot vapor jet descends to the surface. On January 15, 2022, the Hunga-Tonga Hunga-Ha’apai volcano, located approximately 60 km north of Tongatapu, the main island of Tonga, violently erupted with a powerful explosion, culminating the period of volcanic activity that started in December of 2021. This event and resulting tsunamis provided an existence proof for the air pressure wave coupling mechanism we proposed. It also suggests that it can be stronger and more significant over much greater distances than we contemplated, leading to global tsunamis associated with impact events on land as well as in the water. Large atmospheric explosions generate global Lamb waves with larger amplitudes, longer periods, and slower speeds than the local and regional blast waves we modeled prior to that event. This paper reviews our analysis and modeling of airburst-driven tsunamis prior to the 2022 Hunga-Tonga Hunga-Ha’apai tsunami, which was the subject of two presentations at the 2023 Planetary Defense Conference and is the subject of another paper currently in preparation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Status and future plans for C 3 R&D

C 3 is an opportunity to realize an e + e - collider for the study of the Higgs boson at √s = 250 GeV, with a well defined upgrade path to 550 GeV while staying on the same short facility footprint. C 3 is based on a fundamentally new approach to normal conducting linear accelerators that achieves both high gradient and high efficiency at relatively low cost. Given the advanced state of linear collider designs, the key system that requires technical maturation for C 3 is the main linac. This paper presents the staged approach towards a facility to demonstrate C 3 technology with both Direct (source and main linac) and Parallel (beam delivery, damping ring, ancillary component) R&D. The primary goal of the C 3 Demonstration R&D Plan is to reduce technical and cost risk by building and operating the key components of C 3 at an adequate scale. This R&D plan starts with the engineering design, and demonstration of one cryomodule and will culminate in the construction of a 3 cryomodule linac with pre-production prototypes. This R&D program would also demonstrate the linac rf fundamentals including achievable gradient and gradient stability over a full electron bunch train and breakdown rates. It will also investigate beam dynamics including energy spread, wakefields, and emittance growth. This work will be critical to confirm the suitability of the C 3 beam parameters for the physics reach and detector performance in preparation for a Conceptual Design Report (CDR), as well as for follow-on technology development and industrialization. The C 3 Demonstration R&D Plan will open up significant new scientific and technical opportunities based on development of high-gradient and high-efficiency accelerator technology. It will push this technology to operate both at the GeV scale and mature the technology to be reliable and provide high-brightness electron beams. The timeline for progressing with C 3 technology development will be governed by practical limitations on both the technical progress and resource availability. It consists of four stages: Stage 0) Ongoing fundamental R&D on structure prototypes, damping and vibrations. Stage 1) Advancing the engineering maturity of the design and developing start-to-end simulations including space-charge and wakefield effects. This stage will include testing of strucutres operating at cryogenic temperatures. Beam tests would be performed with high beam current to test full beam loading. Stage 2) Production and testing of the first cryomodule at cryogenic temperatures. This would provide sufficient experimental data to compile a CDR and it is anticipated for Stage 2 to last 3 years and to culminate with the transport of photo-electrons through the first cryomodule. Stage 3) Updates to the engineering design of the cryomodules, production of the second and third cryomodule and their installation. Lower charge and lower emittance beams will be used to investigate emittance growth. The successful full demonstration of the 3 cryomodules to deliver up to a 3 GeV beam and achieve the C 3 five gradient will allow a comprehensive and robust evaluation of the technical design of C 3 as well as mitigate technical, schedule, and cost risks required to proceed with a Technical Design Report (TDR).

radiation hardened magnets↗
DOE OSTI2014

Development of low-cost technology for the next generation of high efficiency solar cells composed of earth abundant elements

The development of renewable, affordable, and environmentally conscious means of generating energy on a global scale represents a grand challenge of our time. Due to the “permanence” of radiation from the sun, solar energy promises to remain a viable and sustainable power source far into the future. Established single-junction photovoltaic technologies achieve high power conversion efficiencies (pce) near 20% but require complicated manufacturing processes that prohibit the marriage of large-scale throughput (e.g. on the GW scale), profitability, and quality control. Our approach to this problem begins with the synthesis of nanocrystals of semiconductor materials comprising earth abundant elements and characterized by material and optoelectronic properties ideal for photovoltaic applications, namely Cu2ZnSn(S,Se)4 (CZTSSe). Once synthesized, such nanocrystals are formulated into an ink, coated onto substrates, and processed into completed solar cells in such a way that enables scale-up to high throughput, roll-to-roll manufacturing processes. This project aimed to address the major limitation to CZTSSe solar cell pce’s – the low open-circuit voltage (Voc) reported throughout literature for devices comprised of this material. Throughout the project significant advancements have been made in fundamental understanding of the CZTSSe material and device limitations associated with this material system. Additionally, notable improvements have been made to our nanocrystal based processing technique to alleviate performance limitations due to the identified device limitations. Notably, (1) significant improvements have been made in reducing intra- and inter-nanoparticle heterogeneity, (2) improvements in device performance have been realized with novel cation substitution in Ge-alloyed CZTGeSSe absorbers, (3) systematic analysis of absorber sintering has been conducted to optimize the selenization process for large grain CZTSSe absorbers, (4) novel electrical characterization analysis techniques have been developed to identify significant limitations to traditional electrical characterization of CZTSSe devices, and (5) the developed electrical analysis techniques have been used to identify the role that band gap and electrostatic potential fluctuations have in limiting device performance for this material system. The device modeling and characterization of CZTSSe undertaken with this project have significant implications for the CZTSSe research community, as the identified limitations due to potential fluctuations are expected to be a performance limitation to high-efficiency CZTSSe devices fabricated from all current processing techniques. Additionally, improvements realized through enhanced absorber processing conditions to minimize nanoparticle and large-grain absorber heterogeneity are suggested to be beneficial processing improvements which should be applied to CZTSSe devices fabricated from all processing techniques. Ultimately, our research has indicated that improved performance for CZTSSe will be achieved through novel absorber processing which minimizes defect formation, elemental losses, secondary phase formation, and compositional uniformity in CZTSSe absorbers; we believe this novel absorber processing can be achieved through nanocrystal based processing of CZTSSe which is an active area of research at the conclusion of this award. While significant fundamental understanding of CZTSSe and the performance limitations associated with this material system, as well as notable improvements in the processing of nanocrystal based CZTSSe absorbers, have been achieved under this project, the limitation of two years of research funding towards our goals prevents further significant advancements directly identified through pce. improvements relative to those reported herein. As the characterization and modeling subtask of this project has been the main driving force for understanding device limitations, the conclusions of this analysis have just recently been applied to the processing of nanocrystal based CZTSSe absorbers -- with notable success. We expect the notable fundamental understanding of device limitations and absorber sintering achieved under this project will lead to significant improvements in device performance for CZTSSe devices in the near future for devices fabricated from a variety of processing techniques

14 SOLAR ENERGY↗
DOE OSTI2016

Improving the Representation of Soluble Iron in Climate Models

Mineral dust produced in the arid and semi-arid regions of the world is the dominant source of iron (Fe) in atmospheric aerosol inputs to the open ocean. The bioavailable Fe fraction of atmospheric dust is thought to regulate and occasionally limit the primary productivity in large oceanic regions, which influences the CO2 uptake from the atmosphere affecting the Earth’s climate. Because Fe bioavailability cannot be directly measured, it is assumed that the dissolved Fe or highly reactive Fe in the dust is bioavailable. The fraction of soluble Fe in dust is mainly controlled by: (1) the mineral composition of the soils and the emitted dust from the source areas; (2) the atmospheric processing that converts the Fe in Fe-bearing minerals into highly soluble forms of Fe. The project has mainly focused on constraining the mineral composition of dust aerosols (1), a previously neglected, yet a key issue to constrain the deposition of soluble iron. Deriving aerosol mineral composition requires global knowledge of the soil mineral content, which is available from poorly constrained global atlases. In addition, the mineral content of the emitted aerosol differs from that of the parent soil. Measurements of soil mineral fractions are based upon wet sedimentation (or ’wet sieving’) techniques that disturb the soil sample, breaking aggregates that are found in the original, undispersed soil that is subject to wind erosion. Wet sieving alters the soil size distribution, replacing aggregates that are potentially mobilized as aerosols with a collection of smaller particles. A major challenge is to derive the size-distributed mineral fractions of the emitted dust based upon their fractions measured from wet-sieved soils. Finally, representations of dust mineral composition need to account for mixtures of minerals. Examination of individual particles shows that iron, an element that is central to many climate processes, is often found as trace impurities of iron oxide attached to aggregates of other minerals. This is another challenge that has been tackled by the project. The project has produced a major step forward on our understanding of the key processes needed to predict the mineral composition of dust aerosols by connecting theory, modeling and observations. The project has produced novel semi-empirical and theoretical methods to estimate the emitted size distribution and mineral composition of dust aerosols. These methods account for soil aggregates that are potentially emitted from the original undisturbed soil but are destroyed during wet sieving. The methods construct the emitted size distribution of individual minerals building upon brittle fragmentation theory, reconstructions of wet-sieved soil mineral size distributions, and/or characteristic mineral size distributions estimated from observations at times of high concentration. Based on an unprecedented evaluation with a new global compilation of observations produced with the project support, we showed that the new methods remedy some key deficiencies compared to the previous state-of-the-art. This includes the correct representation of Fe-bearing phyllosilicates at silt sizes, where they are abundant according to observations. In addition, the quartz fraction of silt particles is in better agreement with measured values. In addition, we represent an additional class of iron oxide aerosol that is a small impurity embedded within other minerals, allowing it to travel farther than in its pure crystalline state. We assume that these impurities are least frequent in soils rich in iron oxides (as a result of the assumed effect of weathering that creates pure iron oxide crystals). The mineral composition of dust is also important to other interaction with climate - through shortwave absorption and radiative forcing, nucleation of cloud droplets and ice crystals, and the heterogeneous formation of sulfates and nitrates - and to its impacts upon human health. Despite the importance of mineral composition, models have typically assumed that soil dust aerosols have globally uniform composition. The results of this project will allow an improved estimation of the dust effects upon climate and health.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Observation of early events in the photoactivation of Myxobacterial phytochrome using time-resolved serial femtosecond crystallography

Myxobacteria are non-photosynthetic, soil-dwelling bacteria distinguished by a multicellular stage in their life cycle known as fruiting bodies that are stimulated by light. Myxobacterial phytochromes are candidates for the perception of red-light. The mechanism how light is perceived and converted to a physiological response is unknown. Here, time-resolved serial femtosecond crystallographic (TR-SFX) experiments were conducted on microcrystals of the photosensory core module of the Stigmatella aurantiaca bacteriophytochrome 2 (SaBphP2). Initial events of the Z to E isomerization reaction of the covalently bound, open-chain tetrapyrrole biliverdin (BV) chromophore were determined. At 3 ps after light activation, the BV ring-D assumes a configuration needed for the isomerization. At 100 ps, a mixture of BV in the Z or E configuration is observed in subunit A, while in the other subunit the chromophore remains in the Z configuration. In conjunction with prior results, these structures reveal the molecular mechanism of phytochrome activation in the photomorphogenesis of the myxobacteria and provide the molecular foundation for physiological responses to red light in other bacteria.

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

Calcium is associated with specific soil organic carbon decomposition products at Blodgett Forest Research Center, Georgetown, California as analysed with scanning transmission X-ray microscopy carbon near-edge X-ray absorption fine structure spectroscopy

This data is from the paper calcium is associated with specific soil organic carbon decomposition products, published in SOIL. DOI: https://doi.org/10.5194/soil-11-381-2025, 2025.This file contains CSVs with spectral data and bulk soil data and there is no specific program required to open this data. The data includes Scanning transmission X-ray microscopy carbon near-edge X-ray absorption fine structure spectroscopy. data from the measurement of samples from the Whole-soil Warming project, run by the Belowground Biogeochemistry team at Blodgett Forest Research Center, Georgetown, California run by the University of California, Berkeley. It also includes bulk soil chemical properties. The University of California's Blodgett Forest Research Station (Forest) is situated in the Sierra Nevada foothills (1370 m a.s.l.) near Georgetown, California. The samples were collected from here: 38.912013, -120.661469, https://maps.app.goo.gl/291bCJ1zVqUhgktz6. The Forest soils were characterised as Alfisols, which are equivalent to Dystric Cambisols (IUSS Working Group WRB, 2015), and formed in granitic parent materials, in a temperate climate, under thinned, mixed-coniferous forest (Fig. S3; Gaudinski et al., 2009). With these analyses we aimed to answer the question, is calcium associated with a specific type of organic matter enriched in aromatic and phenolic carbon at the microscale in samples from Blodgett Forest Research Center? and how does this specific type of carbon respond to experiments targetted at removing and adding calcium to the soils, specifically cation exchange and incubation after calcium addition? Abstract from the paper can be found below: Calcium (Ca) may contribute to the preservation of soil organic carbon (SOC) in more ecosystems than previously thought. Here we provide evidence that Ca is co-located with SOC compounds that are enriched in aromatic and phenolic groups, across different acidic soil-types and locations with different ecosystem properties, differing in terms of climate, parent material, soil type, and vegetation. In turn, this co-localised fraction of Ca-SOC is removed through cation-exchange, and the association is then only re-established during decomposition in the presence of Ca (Ca addition incubation). Thus, highlighting a causative link between decomposition and the co-location of Ca with a characteristic fraction of SOC. Decomposition increases the relative proportion of negatively charged functional groups, which can increase the propensity for the association between SOC and Ca, and in turn, this association inhibits dissolved organic carbon export or further decomposition. We propose that this mechanism could be driven by Ca hotspots on the microscale shifting local decomposition processes and thereby explaining the colocation of Ca with SOC of a specific composition across different acidic soil environments. Incorporating this biogeochemical process into Earth System Models could improve our understanding, predictions, and management of carbon dynamics in soils, and account for their response to Ca-rich amendments.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Ice Cryo-Encapsulation Balloon (Project ICEBall) Field Campaign Report

The Ice Cryo-Encapsulation Balloon (ICEBall) field campaign was designed to sample the ice crystals that compose high-altitude cirrus with a passive device. The campaign made use of a new instrument, ICEBall, which is a balloon-borne ice crystal sampling system. The ice crystal sounding system is capable of measuring ice crystal concentration, temperature, atmospheric pressure, ice crystal habit, aerosol particle morphology, and residual composition. The 3-kg instrument is carried upwards at 5 m s-1 by a high-altitude balloon. The instrument can be cut down from the balloon at any altitude up to 20 km, and the apparatus returns to the surface by parachute. Basic measurements such as temperature and pressure are recorded onboard, and high-frequency Global Positioning System (GPS) records altitude and latitude/longitude. Ice crystal concentrations are measured through the use of a high-resolution video camera mounted on the device. Ice crystals are collected through an open aperture leading to insulated collection chambers cooled with dry ice. Upon exiting the top of the cloud system, the chamber aperture is closed, and the ~1 mm3 sample cell is magnetically sealed and isolated at -78 °C, ensuring that ice particles do not sublimate or grow after collection. Once the crystals are returned to the surface, they are double-sealed and immersed at liquid nitrogen temperature in “dry-cryo shippers” before being transported back to the laboratory. Dr. Magee’s laboratory at The College of New Jersey contains a cryo-stage scanning electron microscope (SEM), which was used to interrogate the crystals and aerosol particles. The main purpose of this pilot field campaign was to provide an unprecedented level of detail on the crystal habits and ice surface complexity in mid-latitude cirrus, which may help resolve issues associated with habit identification and classification in cirrus. The ICEBall campaign was originally scheduled to run from March 28 to April 18 of 2021 at the U.S. Department of Energy Atmospheric Radiation Measurement (ARM) Southern Great Plains observatory. The COVID-19 pandemic intervened and caused us to shift the dates of the experiment to October 16-November 6 of 2021. This period is also climatologically favorable for cirrus. The approximately six-month gap between our original field campaign dates and the actual dates afforded us the opportunity to build two new ICEBall payload instruments. These instruments were tested during an August 2021 trip to The College of New Jersey. During this field testing phase, we decided to launch the ICEBall payload upstream from the ARM SGP site with the goal of landing in the vicinity of the site. Our goal was to sample the ice crystals before the cirrus were advected over the remote-sensing instruments at the SGP site. The team assembled for the field campaign consisted of the Principle Investigator (PI) and Co-Principle Investigator (Co-PI) (Drs. Harrington and Magee), The Pennsylvania State University research scientist Dr. Alfred Moyle, and two graduate students (Ms. Marley Majetic and Gwenore Pokrifka). The team operated out of a house rented in Enid, Oklahoma. We successfully sampled seven cirrus cloud systems during the three-week field campaign (October 21, 23-26, 31, and November 1). This was a much higher success rate than either of the PIs anticipated (our goal was closer to sampling three or four cases). The balloon was typically launched from oil pads or farm fields northwest of Enid and the payload was typically retrieved somewhat north of the SGP site. We never landed directly at the SGP site, and so did not need regular access to the SGP facilities. Our greatest concern going into the field campaign was the longer-term storage of crystals in the -196°C cryo dry-shipper dewars and the subsequent transport across the country. We had tested storage and transport prior to the field campaign, but we had never stored crystals for a few weeks nor had we transported the dewars over long distances. To our great relief, the storage and transport worked flawlessly and we were able to image a large number of crystals from six of the seven cases. Working with the staff at the ARM SGP office was excellent. They not only helped us find the sources we needed for helium, liquid nitrogen, and other materials, but also helped with contacts within the Federal Aviation Administration (FAA) and Vance Air Force Base. One goal of our field project was to tie the in situ measurements of ice crystal habits to the radar signatures derived from the Ka-band ARM Zenith-pointing Radar (KAZR). Unfortunately KAZR was down for the duration of our experiment. However, the Ka-band Scanning ARM Cloud Radar (KASACR) was put into vertically pointing mode during the ICEBall campaign and those data, along with Doppler lidar measurements, have proved very useful.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Life on the Edge: Microbes in Rock Varnish

The newly discovered high concentrations of manganese on Mars open up new possibilities for habitability on that planet [1, 2]. On Earth, there is a close association between Mn deposits and the presence of Mn- and Fe- oxidizing microbes [3-7]; as such, Mn is considered a principal biosignature for Mars [8]. The most common terrestrial Mn-rich surface material on Earth is desert varnish, a dark, shiny coating on rocks in arid locations. Microorganisms occupy various niches within rock varnish, and it is probable that the concentration of Mn in many rock varnishes is mediated by microbial activity [6, 9, 10]; however, the relationship between microbes and varnish remains a source of long-standing controversy [11]. Do microorganisms drive the formation of varnish, oxidizing Mn and Fe to gain energy, or do they instead utilize varnish as a habitat? This long-standing question has important implications for our understanding of how life on Earth has evolved to capture and harness energy from the physical environment. Additionally, it will greatly influence the search on Mars for the signatures of life that may be present in rock varnish cannot be definitively identified on Mars without first being identified on Earth. Here we explored the microbial species and processes involved in the habitation of rock varnish and identified organic biosignatures that, in concert with trace element and mineralogy, could be used to distinguish the biogenic and abiogenic origins of terrestrial Mn-rich surfaces so that we may then apply the knowledge gained in this work to current Martian datasets from ChemCam. Each of these goals has important implications for our understanding of how life on Earth has evolved to capture and harness energy from the physical environment. A combinatorial experimental approach, utilizing microscopy, high-throughput DNA sequencing, culturing and physiological assays, were used to characterize the microbial communities inhabiting varnished rocks across the Western U.S. Microbial communities inhabiting varnish were shaped by both location (larger contribution) and rock type. However, we found that the unique varnish environment selects for a core group of radiation- and desiccation-tolerant microorganisms across landscapes and rock types. The bacteria comprising this core group include a who’s who of radiation resistant organisms including Rubrobacter spp., Deinococcus spp., Hymenobaceter spp., and Chroococcidiopsis spp. Among the fungi, potential lichen-forming members of the Lecanoromycetes and rock-inhabiting Dothideomycetes were common. Importantly, we found that two of the survival mechanisms employed by these microorganisms are likely key drivers of Mn oxide formation and the biogenesis of varnish. First, we showed that the key cyanobacteria inhabiting the varnish accumulate copious amounts of low molecular weight Mn2+-conjugates, that are critical for their ability to withstand the toxic effects of reactive oxygen species generated upon radiation exposure. Secondly, the microbial community inhabiting varnished rocks were found to be particularly adept at producing siderophores, which are high-affinity chelating compounds secreted by bacteria and fungi that serve to sequester Fe2+ (and Mn2+) from oxidizing environments for transport into cells as essential micronutrients for growth and survival. When tightly bound to organic ligands, Mn2+ is susceptible to oxidation to Mn3+-ligand under atmospheric oxygen and at slightly basic pH levels. Further, Mn3+-ligand can be oxidized to MnO2 (manganese oxide) when it comes into contact with reactive oxygen species (e.g., superoxide radical) formed during the photolysis of water during periods of high UV exposure. The data points towards a scenario whereby cyanobacterial biofilms, and associated radiation resistant, heterotrophic bacteria, comprise the central hub of the varnish community. These communities depend on light and water to slowly establish on the rock surface where they accumulate and concentrate Mn for survival. When the biofilms dry out, mineral rinds rich in Mn oxides form which serve as a habitat for the successive rounds of microbial growth and Mn oxide formation. Copious production and excretion of siderophores, which are extremely stable in the environment, coats the rock surface with a longlived catalyst for Mn oxidation. By discovering these two completely novel mechanisms for biogenic varnish formation, we have gained the underlying knowledge necessary to develop a suite of organic and inorganic biosignatures to distinguish biogenic and abiogenic origins of Mnrich surfaces on Earth or Mars.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

FLUXNET-CH 4 : a global, multi-ecosystem dataset and analysis of methane seasonality from freshwater wetlands

Methane (CH 4 ) emissions from natural landscapes constitute roughly half of global CH4 contributions to the atmosphere, yet large uncertainties remain in the absolute magnitude and the seasonality of emission quantities and drivers. Eddy covariance (EC) measurements of CH4 flux are ideal for constraining ecosystem-scale CH 4 emissions due to quasi-continuous and high-temporal-resolution CH 4 flux measurements, coincident carbon dioxide, water, and energy flux measurements, lack of ecosystem disturbance, and increased availability of datasets over the last decade. Here, we (1) describe the newly published dataset, FLUXNET-CH 4 Version 1.0, the first open-source global dataset of CH 4 EC measurements (available at https://fluxnet.org/data/fluxnet-ch4-community-product/, last access: 7 April 2021). FLUXNET-CH 4 includes half-hourly and daily gap-filled and non-gap-filled aggregated CH4 fluxes and meteorological data from 79 sites globally: 42 freshwater wetlands, 6 brackish and saline wetlands, 7 formerly drained ecosystems, 7 rice paddy sites, 2 lakes, and 15 uplands. Then, we (2) evaluate FLUXNET-CH 4 representativeness for freshwater wetland coverage globally because the majority of sites in FLUXNET-CH4 Version 1.0 are freshwater wetlands which are a substantial source of total atmospheric CH 4 emissions; and (3) we provide the first global estimates of the seasonal variability and seasonality predictors of freshwater wetland CH4 fluxes. Our representativeness analysis suggests that the freshwater wetland sites in the dataset cover global wetland bioclimatic attributes (encompassing energy, moisture, and vegetation-related parameters) in arctic, boreal, and temperate regions but only sparsely cover humid tropical regions. Seasonality metrics of wetland CH 4 emissions vary considerably across latitudinal bands. In freshwater wetlands (except those between 20°S to 20°N) the spring onset of elevated CH 4 emissions starts 3 d earlier, and the CH 4 emission season lasts 4 d longer, for each degree Celsius increase in mean annual air temperature. On average, the spring onset of increasing CH 4 emissions lags behind soil warming by 1 month, with very few sites experiencing increased CH 4 emissions prior to the onset of soil warming. In contrast, roughly half of these sites experience the spring onset of rising CH 4 emissions prior to the spring increase in gross primary productivity (GPP). The timing of peak summer CH 4 emissions does not correlate with the timing for either peak summer temperature or peak GPP. Our results provide seasonality parameters for CH 4 modeling and highlight seasonality metrics that cannot be predicted by temperature or GPP (i.e., seasonality of CH 4 peak). FLUXNET-CH 4 is a powerful new resource for diagnosing and understanding the role of terrestrial ecosystems and climate drivers in the global CH 4 cycle, and future additions of sites in tropical ecosystems and site years of data collection will provide added value to this database. All seasonality parameters are available at https://doi.org/10.5281/zenodo.4672601 (Delwiche et al., 2021). Additionally, raw FLUXNET-CH 4 data used to extract seasonality parameters can be downloaded from https://fluxnet.org/data/fluxnet-ch4-community-product/ (last access: 7 April 2021), and a complete list of the 79 individual site data DOIs is provided in Table 2 of this paper.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Fluid Dynamics Effects on Microstructure Prediction in Single Laser Tracks for Additive Manufacturing

The Laser Powder Bed Fusion Additive Manufacturing (LPBFAM) is one of the most important processes for the production of lightweight, cost-effective, complex, and high-performance enduse parts. At present, the cost and time associated with LPBFAM process development is very high due to a lack of fundamental process understanding. In this project, a multi-physics model was developed on a highly parallel open-source code, Truchas, with the ultimate goal of providing experimentally validated process maps for tailoring microstructure to achieve desired performance for LPBFAM. As a critical step towards fully LPBFAM modeling, modeling of single-track laser fusion (STLF) were conducted. Multi-physics simulations were conducted using Truchas for STLF by considering heat transfer, phase-change, fluid dynamics, surface tension phenomena, and evaporation. In order to assess the effect of the fluid dynamics on the solidification and ensuing microstructure, a heat transfer-and-solidification-only (HTS) model and a fully coupled heat-transfer-solidification and fluid-dynamics (HTS-FD) model were considered. In the HTS_FD model, the fluid flow was considered to be laminar while the molten alloy surface is assumed to be flat and non-deformable. This study is one the first attempt to understand the effect of the fluid flow on microstructure in STLF and LPBFAM. The results show that the fluid flow affects the solidification and ensuing microstructure in STLF. In order to validate Truchas for STLF and LPBFAM modeling, experimental data, which was obtained at GE Global Research (GEGR) for liquid pool shape and microstructure, were compared with those from numerical simulation results. For the keyhole regime case, numerical simulation results indicate that the melt-pool shape was typical to that of the conduction case with very large deviations from the measured melt-pool depths. Two sensitivity studies were conducted by varying the evaporation flux and the surface tension coefficient at fixed laser absorptivities of 0.5 and 0.3, respectively. The minimum value for the overall combined error, between the calculated values with the HTS_FD model and measured values for both the width and height of the melt-pool, was attained for a surface tension coefficient of -0.75e-4 N/m. An analytical solidification model for the columnar-to-equiaxed transition (CET) in rapid solidification was used to assess the microstructure variation within the melt-pool. From numerical simulation results, thermal gradient, G, and solidification velocity, V, were obtained in order to predict the microstructure type (e.g., dendritic, cellular). For the fluid-flow HTS_FD model, G was found to exhibit a maximum at the extremity of the solidified pool (i.e., at the free surface). By contrast, for HTS simulations, G was found to exhibit a maximum around the entire edge of the solidified pool. For the HTS_FD simulations, the minimum values of the cooling rate, GV, were found to be approximately half than their corresponding values for HTS simulations. By contrast with the min GV values, the maximum values for GV were found to occur for the HTS_FD simulations. Thus, HTS_FD simulations were found to exhibit a wider range of cooling rates than the HTS simulations. Concerning the solidification maps, the variation of the solidification velocity, V, as function of the thermal gradient, G, was obtained. It was found that the fluid flow model results (HTS_FD) exhibited an increased spread in the V(G) variation within the melt pool with respect to the HTS model results (without the fluid flow). A preliminary correlation model for the primary dendrite arm spacing (PDAS) based on a power law dependence on thermal gradient and solidification velocity was used to estimate PDAS from HTS and HTS_FD simulations. For low laser powers and low laser speeds, the PDAS obtained 6 with the fluid dynamics model (HTS_FD) was larger by more than 30% with respect to the PDAS calculated with the simple HTS model. In the second part of the project, fifty-seven simulations were conducted in order to obtain data on microstructure variables that can be used for process map development. In order to cover the entire processing space, thirty-three cases were selected STLF process simulations at six power levels and six laser scanning speeds. The 57 STLF process simulations were conducted as follows: 33 simulations with the heat-transfer-only (HTS) model and 24 simulations with the fluid flow model (HTS_FD). The solidification map data shows that for all simulations, a columnar dendritic microstructure would be expected. It was found that the minimum, average, and maximum thermal gradient exhibit exponential variations with respect to a process variable defined as the ratio between the power and square root of scan speed.

36 MATERIALS SCIENCE↗