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DOE OSTI2026

COMPASS-FME Terrestrial Ecosystem Manipulation to Probe the Effects of Storm Treatments (TEMPEST) Experiment Level 2 Sensor Data v2-1

This is the version v2-1 Level 2 (L2) data release for COMPASS-FME environmental sensors located at our Terrestrial Ecosystem Manipulation to Probe the Effects of Storm Treatments (TEMPEST) experimental site. This manipulative, ecosystem-scale TEMPEST experiment addresses the potential for freshwater and estuarine-water disturbance events to alter tree function, species composition, and ecosystem processes in a deciduous coastal forest in MD, USA. The experiment uses a large-unit (2000 m2), un-replicated experimental design, with three 50 m × 40 m plots serving as control, freshwater, and estuarine-water treatments. Level 2 (L2) data consist of sensor observations from the COMPASS-FME synoptic sites, TEMPEST, and DELUGE. Compared to the L1 data, these are more consistent (always 15-minute timestamps for the entire year); better QA/QC’d (out of bounds, out of service, and extreme outlier values are removed); and more complete, with a gap-filled time series available alongside the main observations, and additional derived (calculated) variables. L2 data are intended to be rapidly and easily usable in analyses and simulations. However, algorithmic outlier identification always carries the risk of removing valid data, and Level 1 data may be more suitable for analyses that focus on variability or extreme events. This dataset includes: - An overall dataset README file that describes the current version, gives citation and contact information, etc. - Site- and year-specific folders, each holding variable-specific Parquet (a high performance, space efficient format; see https://parquet.apache.org) data files for each site and plot in that year. - Metadata files within each site-year folder provide full information on data units, expected ranges, contact information, detailed flood times, as well as a general description of the site. - Environmental sensor types that appear in the data files include weather (ClimaVUE50, CS, RM Young, and LI instruments in the graphs below); soil conditions (TEROS12); soil redox state (Redox); groundwater variables (AquaTROLL200 and AquaTROLL600); open water sondes (Exo); tree sap velocity (Sapflow); and system voltage and state (Datalogger). Data are reported every 15 minutes. Please see v2-1 TEMPEST L2 Sensor Package Quick Start.pdf for detailed information on data package structure, temporal coverage, and versioning. Data files are in Apache Parquet, a high performance, space efficient format for tabular data. These files can be read using R's `arrow` package (https://arrow.apache.org/docs/r/), with similar tools available in other languages. The TEMPEST flood events occurred on the following dates. They lasted for ~10 hours each day and delivered ~80,000 gallons to each plot; many data streams are available at 1 or 5 minute frequency during these periods. * Tests: Aug 25 (fresh plot) and Sep 9 (salt plot), 2021 * TEMPEST 1: June 22, 2022 * TEMPEST 2: June 6-7, 2023 * TEMPEST 3: June 11-13, 2024

EARTH SCIENCE > ATMOSPHERE > ATMOSPHERIC TEMPERATU↗
DOE OSTI2022

LAI, EVI, NDVI, and kNDVI in 23 pantropical forests affected by 21 cyclones

Statement of purpose: Cyclones alter the function and composition of tropical forests, making effects of intensifying cyclones on carbon-rich forests a critical topic of study. Here, we quantified cyclone-induced damage and recovery of 21 cyclone disturbances affecting 23 pantropical forest sites between 1988-2017 utilizing leaf area index (LAI), enhanced vegetation index (EVI), normalized difference vegetation index (NDVI), and transformed NDVI (kNDVI) values from Google Earth Engine. Field observations collected in a meta-analysis (Bomfim et al., 2022, in review) were used to ground-truth and test effects of soil resource availability and disturbance factors on damage and recovery. This meta-analysis also served as the basis to begin vegetation index extraction, utilizing unique site and date combinations, from tropical forests effect by cyclone disturbances. We began collecting NDVI (5km resolution) from the NOAA Climate Data Record (CDR) of AVHRR Normalized Difference Vegetation Index (NDVI), Version 5 data product (Vermote, 2019) for all case studies included, 42. Next, we began extracting Landsat data from Landsat 4, 5, and 8, courtesy of the U.S. Geological Survey, in search of higher resolution data. We selected a 3 by 3 Landsat pixel area, leading to a 90m resolution data extraction. The specific imagery used includes Landsat 4 USGS Landsat 4 TM Collection 1 Tier 1 TOA (top of atmosphere) Reflectance, Landsat 5 USGS Landsat 5 TM (thematic mapper) Collection 1 Tier 1 TOA Reflectance, and Landsat 8 USGS Landsat 8 Collection 1 Tier 1 TOA Reflectance. Within Google Earth Engine, we selected the date and location (latitude and longitude), calculated NDVI, kNDVI, and EVI utilizing Landsat bands (see metadata_NGEE-tropics_cyclones), and extracted post- and pre-cyclone values for each case study to calculate cyclone-induced change in the vegetative index. Due to limited spatial resolution of Landsat remote sensing data, MODIS products were investigated next. First, the MOD13Q1.006 Terra Vegetation Indices 16-Day Global 250m product was used to extract 250m EVI and NDVI (Didan, 2015) and then the MCD15A3H.006 MODIS Leaf Area Index/FPAR 4-Day Global 500m product product was used to extract LAI 500m (Myneni et al., 2015). Pre- and post-cyclone values, change in the vegetative index, and standard deviation for all values are included in the main csv (see case_study_data.csv) for all vegetative indices collected, including LAI 500m, EVI 250m, NDVI 250m, NDVI 90m, kNDVI 90m, EVI 90m, and NDVI 5km. Lastly, recovery values were calculated utilizing a standardization method (see metadata_NGEE-tropics_cyclones) and recovery values for MODIS (see MODIS_recovery.csv) and Landsat (Landsat_recovery.csv) data are included.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Predicting Ga and Cu Profiles in Co-Evaporated Cu(In,Ga)Se 2 Using Modified Diffusion Equations and a Spreadsheet

Cu(In,Ga)Se 2 (CIGS) photovoltaic absorbers frequently develop Ga gradients during growth. These gradients vary as a function of growth recipe, and are important to device performance. Prediction of Ga profiles using classic diffusion equations is not possible because In and Ga atoms occupy the same lattice sites and thus diffuse interdependently, and there is not yet a detailed experimental knowledge of the chemical potential as a function of composition that describes this interaction. Here, we show how diffusion equations can be modified to account for site sharing between In and Ga atoms. The analysis has been implemented in an Excel spreadsheet, and outputs predicted Cu, In, and Ga profiles for entered deposition recipes. A single set of diffusion coefficients and activation energies are chosen, such that simulated elemental profiles track with published data and those from this study. Extent and limits of agreement between elemental profiles predicted from the growth recipes and the spreadsheet tool are demonstrated.

14 SOLAR ENERGY↗
DOE OSTI2024

Probing interspecies metabolic interactions within a synthetic binary microbiome using genome-scale modeling

Metabolic interactions within a microbial community play a key role in determining the structure, function, and composition of the community. However, due to the complexity and intractability of natural microbiomes, limited knowledge is available on interspecies interactions within a community. In this work, using a binary synthetic microbiome, a methanotroph-photoautotroph (M-P) coculture, as the model system, we examined different genome-scale metabolic modeling (GEM) approaches to gain a better understanding of the metabolic interactions within the coculture, how they contribute to the enhanced growth observed in the coculture, and how they evolve over time. Using batch growth data of the model M-P coculture, we compared three GEM approaches for microbial communities. Two of the methods are existing approaches: SteadyCom, a steady state GEM, and dynamic flux balance analysis (DFBA) Lab, a dynamic GEM. We also proposed an improved dynamic GEM approach, DynamiCom, for the M-P coculture. SteadyCom can predict the metabolic interactions within the coculture but not their dynamic evolutions; DFBA Lab can predict the dynamics of the coculture but cannot identify interspecies interactions. DynamiCom was able to identify the cross-fed metabolite within the coculture, as well as predict the evolution of the interspecies interactions over time. A new dynamic GEM approach, DynamiCom, was developed for a model M-P coculture. Constrained by the predictions from a validated kinetic model, DynamiCom consistently predicted the top metabolites being exchanged in the M-P coculture, as well as the establishment of the mutualistic N-exchange between the methanotroph and cyanobacteria. The interspecies interactions and their dynamic evolution predicted by DynamiCom are supported by ample evidence in the literature on methanotroph, cyanobacteria, and other cyanobacteria-heterotroph cocultures.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Bulk and Surface Aqueous Speciation of Calcite: Implications for Low-Salinity Waterflooding of Carbonate Reservoirs

Low-salinity waterflooding (LSW) is ineffective when reservoir rock is strongly water-wet or when crude oil is not asphaltenic. Success of LSW relies heavily on the ability of injected brine to alter surface chemistry of reservoir crude-oil brine/rock (COBR) interfaces. Implementation of LSW in carbonate reservoirs is especially challenging because of high reservoir-brine salinity and, more importantly, because of high reactivity of the rock minerals. Both features complicate understanding of the COBR surface chemistries pertinent to successful LSW. Here, we tackle the complex physicochemical processes in chemically active carbonates flooded with diluted brine that is saturated with atmospheric carbon dioxide (CO 2 ) and possibly supplemented with additional ionic species, such as sulfates or phosphates. When waterflooding carbonate reservoirs, rock equilibrates with the injected brine over short distances. Injected-brine ion speciation is shifted substantially in the presence of reactive carbonate rock. Our new calculations demonstrate that rock-equilibrated aqueous pH is slightly alkaline quite independent of injected-brine pH. We establish, for the first time, that CO 2 content of a carbonate reservoir, originating from CO 2 -rich crude oil and gas, plays a dominant role in setting aqueous pH and rock-surface speciation. A simple ion-complexing model predicts the calcite-surface charge as a function of composition of reservoir brine. The surface charge of calcite may be positive or negative, depending on speciation of reservoir brine in contact with the calcite. There is no single point of zero charge; all dissolved aqueous species are charge determining. Rock-equilibrated aqueous composition controls the calcite-surface ion-exchange behavior, not the injected-brine composition. At high ionic strength, the electrical double layer collapses and is no longer diffuse. All surface charges are located directly in the inner and outer Helmholtz planes. Our evaluation of calcite bulk and surface equilibria draws several important inferences about the proposed LSW oil-recovery mechanisms. Diffuse double-layer expansion (DLE) is impossible for brine ionic strength greater than 0.1 molar. Because of rapid rock/brine equilibration, the dissolution mechanism for releasing adhered oil is eliminated. Also, fines mobilization and concomitant oil release cannot occur because there are few loose fines and clays in a majority of carbonates. LSW cannot be a low-interfacial-tension alkaline flood because carbonate dissolution exhausts all injected base near the wellbore and lowers pH to that set by the rock and by formation CO 2 . Finally, in spite of diffuse double-layer collapse in carbonate reservoirs, surface ion-exchange oil release remains feasible, but unproved.

02 PETROLEUM↗
DOE OSTI2010

Thermochemical Modeling of the Uranium-Cerium-Oxygen System

The objective of the Fuel Cycle R&D Program, Advanced Fuels campaign is to provide the research and development necessary to develop low loss, high quality nuclear fuels for ultra-high burnup reactor operation. Primary work in this area will be focused on the ceramic and metallic fuel systems. The goal of the current work is to enhance the understanding of ceramic nuclear fuel thermochemistry to support fuel research and development efforts. The thermochemical behavior of oxide nuclear fuel under irradiation is dependent on the oxygen to metal ratio (O:M). In fluorite-structured fuel, the actinide metal cation is bonded with {approx}2 oxygen atoms on a crystal lattice and as the metal atoms fission, fission fragments and free oxygen are created. The resulting fission fragments will contain some oxide forming elements, however these are insufficient to bind to all the liberated oxygen and therefore, there is an average increase in O:M with fuel burnup. Some of the fission products also form species that will migrate to and react with the cladding surface in a phenomenon known as Fuel Clad Chemical Interaction (FCCI). Cladding corrosion is life-limiting so it is desirable to understand influencing factors, such as oxide thermochemistry, which can be used to guide the design and fabrication of higher burn up fuel. A phased oxide fuel thermochemical model development effort is underway within the Advanced Fuels Campaign. First models of binary oxide systems are developed. For nuclear fuel system this means U-O and transuranic systems such as Pu-O, Np-O and Am-O. Next, the binary systems will be combined to form pseudobinary systems such as U-Pu-O, etc. The model development effort requires the use of data to allow optimization based on known thermochemical parameters as a function of composition and temperature. Available data is mined from the literature and supplemented by experimental work as needed. Due to the difficulty of performing fuel fabrication development with actinide materials, fundamental studies with uranium are performed using surrogate materials as stand-ins for transuranic elements. In most cases, cerium can be used as a suitable substitute for plutonium when performing O:M and sintering kinetics studies because of identical valence states. Differences exist between the magnitude of reported thermodynamic data of (U,Pu)O{sub x} and (U,Ce)O{sub x}, however the change in oxygen potential versus O:M follows the same trend for both systems. Cerium is also a major fission product element, and thus understanding its behavior in fuel is an important issue as well.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2012

Mass Transport Properties of LiD-U Mixtures from Orbital Free Molecular Dynamics Simulations and a Pressure-Matching Mixing Rule

Mass transport properties for LiD-U mixtures were calculated using a pressure matching mixture rule for the mixing of LiD and of U properties simulated with Orbital Free Molecular Dynamics (OFMD). The mixing rule was checked against benchmark OFMD simulations for the fully interacting three-component (Li, D, U) system. To obtain transport coefficients for LiD-U mixtures of different (LiD) x U (1-x) compositions as functions of temperature and mixture density is a tedious task. Quantum molecular dynamics (MD) simulations can be employed, as in the case LiD or U. However, due to the presence of the heavy constituent U, such simulations proceed so slowly that only a limited number of numerical data points in the (x, ρ, T) phase space can be obtained. To finesse this difficulty, transport coefficients for a mixture can be obtained using a pressure-matching mixing rule discussed. For both LiD and U, the corresponding transport coefficients were obtained earlier from quantum molecular dynamics simulations. In these simulations, the quantum behavior of the electrons was represented using an orbital free (OF) version of density functional theory, and ions were advanced in time using classical molecular dynamics. The total pressure of the system, P = nk β T/V + P e , is the sum of the ideal gas pressure of the ions plus the electron pressure. The mass self-diffusion coefficient for species α, D α , the mutual diffusion coefficient for species α and β, D αβ , and the shear viscosity, η, are computed from the appropriate autocorrelation function. The details of similar QMD calculations on LiH are described in Ref. [1] for 0.5 eV < T < 3 eV, and in Ref. [2] for 2 eV < T < 6 eV.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

Electrical conductivity in oxygen-deficient phases of transition metal oxides from first-principles calculations.

Density-functional theory calculations, ab-initio molecular dynamics, and the Kubo-Greenwood formula are applied to predict electrical conductivity in Ta2Ox (0 x 5) as a function of composition, phase, and temperature, where additional focus is given to various oxidation states of the O monovacancy (VOn; n=0,1+,2+). Our calculations of DC conductivity at 300K agree well with experimental measurements taken on Ta2Ox thin films and bulk Ta2O5 powder-sintered pellets, although simulation accuracy can be improved for the most insulating, stoichiometric compositions. Our conductivity calculations and further interrogation of the O-deficient Ta2O5 electronic structure provide further theoretical basis to substantiate VO0 as a donor dopant in Ta2O5 and other metal oxides. Furthermore, this dopant-like behavior appears specific to neutral VO cases in both Ta2O5 and TiO2 and was not observed in other oxidation states. This suggests that reduction and oxidation reactions may effectively act as donor activation and deactivation mechanisms, respectively, for VO0 in transition metal oxides.

Bondi, Robert James↗
DOE OSTI2014

Midwestern Regional Center of the Doe National Institute for Climatic Change Research

The goal of NICCR (National Institute for Climatic Change Research) was to mobilize university researchers, from all regions of the country, in support of the climatic change research objectives of DOE/BER. The NICCR Midwestern Regional Center (MRC) supported work in the following states: North Dakota, South Dakota, Nebraska, Kansas, Oklahoma, Minnesota, Iowa, Missouri, Wisconsin, Illinois, Michigan, Indiana, and Ohio. The MRC of NICCR was able to support nearly $\$ $8 million in climatic change research, including $\$ $6,671,303 for twenty projects solicited and selected by the MRC over five requests for proposals (RFPs) and $\$ $1,051,666 for the final year of ten projects from the discontinued DOE NIGEC (National Institute for Global Environmental Change) program. The projects selected and funded by the MRC resulted in 135 peer-reviewed publications and supported the training of 25 PhD students and 23 Masters students. Another 36 publications were generated by the final year of continuing NIGEC projects supported by the MRC. The projects funded by the MRC used a variety of approaches to answer questions relevant to the DOE’s climate change research program. These included experiments that manipulated temperature, moisture and other global change factors; studies that sought to understand how the distribution of species and ecosystems might change under future climates; studies that used measurements and modeling to examine current ecosystem fluxes of energy and mass and those that would exist under future conditions; and studies that synthesized existing data sets to improve our understanding of the effects of climatic change on terrestrial ecosystems. In all of these efforts, the MRC specifically sought to identify and quantify responses of terrestrial ecosystems that were not well understood or not well modeled by current efforts. The MRC also sought to better understand and model important feedbacks between terrestrial ecosystems, atmospheric chemistry, and regional and global climate systems. The broad variety of projects the MRC has supported gave us a unique opportunity to greatly improve our ability to predict the future health, composition and function of important agricultural and natural terrestrial ecosystems within the Midwestern Region.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Plant stimulation of soil microbial community succession: how sequential expression mediates soil carbon stabilization and turnover

It is now understood that most plant C is utilized or transformed by soil microorganisms en route to stabilization. Hence the composition of microbial communities that mediate decomposition and transformation of root C is critical, as are the metabolic capabilities of these communities. The change in composition and function of the C-transforming microbial communities over time in effect defines the biological component of soil C stabilization. Our research was designed to test 2 general hypotheses; the first two hypotheses are discussed first; H1: Root-exudate interactions with soil microbial populations results in the expression of enzymatic capacities for macromolecular, complex carbon decomposition; and H2: Microbial communities surrounding roots undergo taxonomic succession linked to functional gene activities as roots grow, mature, and decompose in soil. Over the term of the project we made significant progress in 1) quantifying the temporal pattern of root interactions with the soil decomposing community and 2) characterizing the role of root exudates in mediating these interactions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

DOE-EPSCoR. Exchange interactions in epitaxial intermetallic layered systems

The goal of this research is to develop a fundamental understanding of the exchange interactions in epitaxial intermetallic alloy thin films and multilayers, including films and multilayers of Fe-Pt, Co-Pt and Fe-P-Rh alloys deposited on MgO and Al 2 O 3 substrates. Our prior results have revealed that these materials have a rich variety of ferromagnetic, paramagnetic and antiferromagnetic phases which are sensitive functions of composition, substrate symmetry and layer thickness. Epitaxial antiferromagnetic films of FePt alloys exhibit a different phase diagram than bulk alloys. The antiferromagnetism of these materials has both spin ordering transitions and spin orienting transitions. The objectives include the study of exchange-inversion materials and the interface of these materials with ferromagnets. Our aim is to formulate a complete understanding of the magnetic ordering in these materials, as well as developing an understanding of how the spin structure is modified through contact with a ferromagnetic material at the interface. The ultimate goal is to develop the ability to tune the phase diagram of the materials to produce layered structures with tunable magnetic properties. The alloy systems that we will study have a degree of complexity and richness of magnetic phases that requires the use of the advanced tools offered by the DOE-operated national laboratory facilities, such as neutron and x-ray scattering to measure spin ordering, spin orientations, and element-specific magnetic moments. We plan to contribute to DOE’s mission of producing “Materials by Design” with properties determined by alloy composition and crystal structure. We have developed the methods for fabricating and have performed neutron diffraction experiments on some of the most interesting phases, and our work will serve to answer questions raised about the element-specific magnetizations using the magnetic x-ray dichroism techniques and interface magnetism in layered structures using polarized neutron reflectometry. Through application of these techniques to understand the materials fabricated in our laboratory, we will employ a tight feedback loop to tailor the magnetic properties on demand. Developing the ability to control magnetic anisotropy is essential for creating the next generation of magnetic storage media (for hard disks, for example), where individual bit sizes have already become smaller than 100nm in the largest dimension. Still smaller bits and higher storage density will require the ability to exquisitely tailor magnetic media properties at the atomic level, the ultimate goal of our study.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Structure and magnetism in novel group IV element-based magnetic materials

The project is to investigate structure, magnetism and spin dependent states of novel group IV element-based magnetic thin films and heterostructures as a function of composition and epitaxial constraints. The materials systems of interest are Si-compatible epitaxial films and heterostructures of Si/Ge-based magnetic ternary alloys grown by non-equilibrium molecular beam epitaxy (MBE) techniques, specifically doped magnetic semiconductors (DMS) and half-metallic Heusler alloys. Systematic structural, chemical, magnetic, and electrical measurements are carried out, using x-ray microbeam techniques, magnetotunneling spectroscopy and microscopy, and magnetotransport. The work is aimed at elucidating the nature and interplay between structure, chemical order, magnetism, and spin-dependent states in these novel materials, at developing materials and techniques to realize and control fully spin polarized states, and at exploring fundamental processes that stabilize the epitaxial magnetic nanostructures and control the electronic and magnetic states in these complex materials. Combinatorial approach provides the means for the systematic studies, and the complex nature of the work necessitates this approach.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Final report: Understanding influence of thermal history and glass chemistry on kinetics of phase separation and crystallization in borosilicate glass-ceramic waste forms for aqueous reprocessed high level waste

This report provides an overview of the research activities conducted over the three-year period, October 1, 2015 to September 30, 2018. The project consisted of the US DOE component and a parallel project funded by the UK’s EPSRC. The US project is reported here, with some overview of the UK project results. The project was designed to be highly collaborative, including work in the US by Washington State University and Rutgers University, and in the UK by the University of Sheffield and the University of Warwick. Pacific Northwest National Laboratory supported the US project with some synthesis and some characterization. The overall program had two aims: (Aim 1) Understand fundamental mechanisms of the phase transitions leading to the conversion of melt to multiphase glass-ceramic as a function of composition and cooling rate; (Aim 2) Understand influence of glass chemistry on kinetics of phase separation and crystallization. This report includes the summary of the project objectives, approaches, results and deliverables.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Determination of Molecular Structure and Dynamics of Molten Salts by Advanced Neutron and X-ray Scattering Measurements and Computer Modeling

The design and development of fully functional Molten-Salt Reactors (MSR) require detailed knowledge of the molten salt properties in order to understand and predict the salt’s behavior. Fundamental properties of interest include molecular structure, speciation, and dynamics (such as diffusion coefficients) of salt components and dissolved corrosion and fission products. Computer modeling is necessary to predict changes in physical and chemical properties due to irradiation, burning of dissolved fuel, and corrosion. The modeling requires experimental data, and advanced neutron and x-ray scattering and spectroscopy provide the most reliable and direct determination of the structure (Pair-Distribution Functions, PDF), and dynamics of ions in the melt. This project dealt with both fluoride and chloride salts. The PDFs have been measured by a combination of neutron and x-ray diffraction. We utilized the techniques of isotope substitutions, a very powerful tool available for neutron-scattering, to extract the details of the liquid structure. Although similar measurements have been done before, modern advanced neutron and x-ray-scattering techniques allow collecting the data at much higher resolution and in a wider range of temperatures. Importantly, we were among the first to study fluoride salts by neutron scattering. The importance of impurities and their effects on salt properties have become apparent recently and so new methods of salt purification were developed. We took advantage of these developments to produce reliable data, which have been used for computer simulations of both clean salts and those with added fission and corrosion products most relevant for MSRs. Ab initio molecular dynamics simulations have been performed to understand the multi-component liquid solution, in particular solubility of impurities and thermodynamic interactions in relation to the ionic-cluster structure of the fluid. We applied machine learning to regress from the simulation and experimental data in order to develop a fast-acting model that can handle molten salt with an arbitrary (≥ 10) number of chemical elements and be able to predict chemical potential as a function of composition and temperature. This project resulted in a number of experimental and computer-simulation publications, a patent application, and numerous conference presentations (American Physical Society, American Chemical Society, and The Electrochemical Society among others). Multiple students and postdocs participated and collaborated on aspects of this project. This project seeded new collaborations between MIT and other institutions, such as the University of Massachusetts Lowell, the University of Illinois Urbana-Champaign, the University of California Berkeley, and Oak Ridge and Los Alamos National Labs. As such, this project has had a broad and lasting impact beyond its original scientific scope.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

U-rich U-Mo Solidus, Liquidus, Enthalpy, and Thermal Diffusivity

Several material properties have been studied as a function of composition as part of the USHPRR effort to use U-10Mo for LEU monolithic fuel foils, with special attention to areas where simulation outcomes can be improved. The liquidus and solidus phase boundaries are important for engineering design of processing parameters and for predicting the degree of microsegregation within initial castings. The numerous phase diagram constructions available in the literature differ significantly in their solid/liquid boundary definitions, therefore, an experimental strategy was employed in order to resolve some of the discord. That strategy focuses not on proving any singular point, but instead to provide data with highly characterized uncertainty. The data presented here is the most consistent with the U-rich liquidus and solidus boundaries provided by H. Okamoto (2012), Berche et al. (2011), and Mardon et al. (1959). The recently suggested change in the peritectic reaction temperature (to 1302 K) suggested by Berchè and adopted by Okamoto is also supported, but with lower confidence. The enthalpy of fusion is a basic characteristic of the solidification reaction property for which is required for both research-oriented predictions of behavior and development of applied design strategies for casting engineering. It has been determined that an admixture model for the heat of fusion between U BCC and Mo BCC is a reasonable assumption within the composition region of interest, though limitations of the measurement accuracy impacts the ability to support any trends more detailed than this baseline behavior. A limited number of thermal diffusivity measurements were also performed into the gamma region to provide additional information for solidification modeling and simulations as well as a check on the component properties of thermal conductivity, density, and heat capacity.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Metagenome Sequence Analysis of Filamentous Microbial Communities Obtained from Geochemically Distinct Geothermal Channels Reveals Specialization of Three Aquificales Lineages

The Aquificales are thermophilic microorganisms that inhabit hydrothermal systems worldwide and are considered one of the earliest lineages of the domain Bacteria. We analyzed metagenome sequence obtained from six thermal “filamentous streamer” communities (~40 Mbp per site), which targeted three different groups of Aquificales found in Yellowstone National Park (YNP). Unassembled metagenome sequence and PCR-amplified 16S rRNA gene libraries revealed that acidic, sulfidic sites were dominated by Hydrogenobaculum (Aquificaceae) populations, whereas the circum-neutral pH (6.5–7.8) sites containing dissolved sulfide were dominated by Sulfurihydrogenibium spp. (Hydrogenothermaceae). Thermocrinis (Aquificaceae) populations were found primarily in the circum-neutral sites with undetectable sulfide, and to a lesser extent in one sulfidic system at pH 8. Phylogenetic analysis of assembled sequence containing 16S rRNA genes as well as conserved protein-encoding genes revealed that the composition and function of these communities varied across geochemical conditions. Each Aquificales lineage contained genes for CO2 fixation by the reverse-TCA cycle, but only the Sulfurihydrogenibium populations perform citrate cleavage using ATP citrate lyase (Acl). The Aquificaceae populations use an alternative pathway catalyzed by two separate enzymes, citryl-CoA synthetase (Ccs), and citryl-CoA lyase (Ccl). All three Aquificales lineages contained evidence of aerobic respiration, albeit due to completely different types of heme Cu oxidases (subunit I) involved in oxygen reduction. The distribution of Aquificales populations and differences among functional genes involved in energy generation and electron transport is consistent with the hypothesis that geochemical parameters (e.g., pH, sulfide, H2, O2) have resulted in niche specialization among members of the Aquificales.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Diel metabolomics analysis of a hot spring chlorophototrophic microbial mat leads to new hypotheses of community member metabolisms

Dynamic environmental factors such as light, nutrients, salt, and temperature continuously affect chlorophototrophic microbial mats, requiring adaptative and acclimative responses to stabilize composition and function. Quantitative metabolomics analysis can provide insights into metabolite dynamics for understanding community response to such changing environmental conditions. In this study, we quantified volatile organic acids, polar metabolites (amino acids, glycolytic and citric acid cycle intermediates, nucleobases, nucleosides, and sugars), wax esters, and polyhydroxyalkanoates, resulting in the identification of 104 metabolites and related molecules in thermal chlorophototrophic microbial mat cores collected over a diel cycle in Mushroom Spring, Yellowstone National Park. A limited number of predominant taxa inhabiting this community and their functional potentials have been previously identified through metagenomic and metatranscriptomic analyses and in situ metabolisms and metabolic interactions among these taxa have been hypothesized. Our metabolomics results confirmed the diel cycling of photorespiration (e.g. glycolate) and fermentation (e.g. acetate, propionate, and lactate) products, the carbon storage polymers polyhydroxyalkanoates, and dissolved gases (e.g. H2 and CO2) in the waters overlying the mat, which were hypothesized to occur in major mat chlorophototrophic community members. In addition, we have formulated the following new hypotheses: 1) the morning hours are a time of biosynthesis of amino acids, DNA, and RNA; 2) Synechococcus spp. produce CH4 via metabolism of phosphonates, and photo-inhibited cells may also produce lactate via fermentation as an alternate metabolism; 3) glycolate and lactate are exchanged among Synechococcus and Roseiflexus spp.; and 4) fluctuations in many metabolite pools (e.g. wax esters) at different times of day result from species found at different depths within the mat responding to temporal differences in their niches.

54 ENVIRONMENTAL SCIENCES↗