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At least 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Topological Analysis of The SPOKE Graph

The SPOKE graph [2, 6] is a sparse decorated semantic graph representing a collection of knowledge collected in many scientific databases from the fields of healthcare, biochemistry, chemistry, biology, et cetera. This knowledge graph is stored as a relational dataset decorated with metadata on each constituent vertex and edge. Formally, the graph is G(V, E, D), where V is a set of n vertices V := {1, ..., n} and edges of the form (i, j) ϵ E for i, j ϵ V, and table D that for any item in V υ E stores unstructured data such as vertex/edge type, nature of a relationship, et cetera. D(i) = {data involving vertex i ϵ V}, and D(i, j) = {data involving edge (i, j) ϵ E}. Here, we treat the graph as undirected in the sense that a direct relationship for (i, j) causes a (possibly opposite) reverse direct relationship for (j, i). The SPOKE graph G(V, E, D) is formed by processing a collection of relational datasets from medicine, chemistry, and biology, connecting many entities. Here, we analyze an instance from 2019, Spoke-20190707, where a graph file contains 6.16M edges and associated metadata and a vertex file contains 2.15M vertices and the associated metadata. There are 12 different types of vertex entities; all edge types used are implicit (see §2). There is other metadata in D on edges and vertices, but we just use the topology and the vertex labels in this report. SPOKE is growing as more knowledge is gained and more datasets are added. SPOKE is likely to grow 10x during the next phase of this project, and we therefore would like to consider topoligical analysis techniques that are scalable to several orders of magnitude larger than the current dataset (say >1B edges).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Calculation Of The First Moment Of Energy Using D-T Reactivity Formalisms Under The Maxwell-Boltzmann Distribution--Part II

Nuclear fusion science is an example of a scientific field with a rich history of expert involvement and scientific publications, which together, form an expert-knowledge base. One example of a nuclear fusion formalism is the utilization of published reaction rates from a variety of authors. Investigators for Deuterium- Tritium (D-T) ion fusion can choose from using frequently cited methods: the Bosch and Hal reactivity, thermonuclear reaction rates from Caughlan and Fowler, and the reactivity evaluation from Miley, Towner & Ivich which forms the basis of the Naval Research Lab (NRL) formulary. There are other choices available. Each of the reactivity formulations considered here, are based upon the Maxwell-Boltzmann velocity distribution for D-T fusion ion reactants. Numerical methods for computer codes simulating hot, energetic plasmas, include tabulations of the reactivity, and the first moment of energy. This report continues the step toward building understanding of nuclear fusion reactivity formalisms. It is part of a series of reports with the same goal, [5-10] and is the continuation of the Part I paper for defining the mathematical relationship of the first moment of D-T fusion ion kinetic energy, <$E$>, with the fusion cross-section, fusion reactivity and its derivative with ion-temperature. In Part I, three variants of the first moment <$E$> were analytically developed and explored: 1) constant cross-section, 2) a normalized first moment, and 3) a particular function of the first moment from Brysk. In Part II, attention is given to the definition of <$K$>, originally described as a ratio of moments from Brysk, and its relationship to the first moment definitions from Part I. One measure of the progress made in these documents is the identification that Brysk’s ratio of the second moment to the first moment ratio, <$K$>, does not correspond to his provided solution of the first moment of energy. Another measure of (our) progress from this work is the comparison of first moment variants. That comparison includes confirming the importance of cross sections defined in terms of energy. The analytical relationships we have developed among important physics quantities are useful tools in validation and verification (V&V). For example, we can calculate the kinetic energy as a mean or as a first moment, or as a function of the first moment. These analytically-determined values can be compared directly with numerically-determined values, supplied to the authors, representing <$E$>.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Spatiotemporal Analyses of Groundwater and Shoreline Cr(VI) Concentrations in the 100 Areas at Hanford

Cleanup efforts have been ongoing since the late 1990s to remediate contaminated waste sites and groundwater in the 100 Areas at the U.S. Department of Energy (DOE) Hanford Site. One of the primary contaminants of concern is hexavalent chromium (Cr(VI)), which was used as a corrosion inhibitor in cooling water for nuclear reactors that formerly operated along the shoreline of the Columbia River. Cleanup efforts have included 1) removal, treatment (as needed), and disposal of contaminated sediments; 2) in situ redox manipulation as a permeable reactive barrier; 3) pump-and-treat; 4) soil flushing; and 5) monitored natural attenuation. DOE’s annual groundwater monitoring reports document the significant reductions in Cr(VI) plume areas that have occurred over the past 10 years or more as a result of these cleanup efforts. The Record of Decision for the 100-HR-3 operable unit specified a cleanup level (CUL) for Cr(VI) in groundwater of 48 µg/L to protect human receptors, and a surface water CUL of 10 µg/L to protect aquatic organisms in the Columbia River. The Record of Decision did not specify point-of-compliance locations for the surface water CUL. Data for 2019 from the six groundwater operable units (OUs) in the 100 Areas indicate that the 48 μg/L groundwater CUL has been achieved in 100% of the wells in the 100-BC and 100-NR OUs, and in 89- 97% of the wells in the other OUs (100-KR, 100-HR-D, 100-HR-H, 100-FR). Data for 2019 indicate that 100% of the aquifer tubes monitored for Cr(VI) in the 100 Areas have concentrations below the 48 μg/L groundwater CUL. However, the 10 μg/L standard has not yet been consistently achieved for both inland groundwater monitoring wells and shoreline aquifer tubes. This report describes a series of data analyses performed to identify consistent relationships, if any, between inland well and shoreline Cr(VI) concentrations within the 100 Areas. To this end, select monitoring data for Cr(VI) measured in groundwater and aquifer tubes at the 100 Areas were analyzed for a 10-year period—2010 to 2019. Relationships between inland groundwater plumes and surface-water points of discharge in and along the Columbia River were examined through several analyses that included inland well and aquifer tube concentrations as a function of distance from the shoreline, evaluation of cumulative probability plots, trend analysis, correlation analysis, cluster analysis, and identification of plume trajectories for each of the 100 Areas. The analyses did not identify consistent relationships between inland groundwater Cr(VI) concentrations and shoreline concentrations within the 100 Areas due to several confounding factors influencing groundwater flow directions and Cr(VI) concentrations. The proximity of groundwater Cr(VI) plumes to the river, and the highly dynamic nature of the river, influence the transport behavior of the plumes and create challenges for quantifying attenuation of Cr(VI) between the inland monitoring wells and shoreline concentrations. Other factors contributing to temporal and spatial Cr(VI) concentrations, as supported by some of the data analyses, include the presence of vadose zone sources, variable sorption behavior, and complexities associated with Cr(VI) mass transfer between the upper and lower aquifers and their interactions with the river. Hence, monitoring to assess compliance with target CULs will need to be determined for each area individually since several factors influence Cr(VI) concentrations in the 100 Areas.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Collective Analysis of Alpha Particle Losses Due to Self-Absorption by Mass Loading on Radioactive Particulate Glass Fiber Filters

In this study, we derived a relationship between filter mass loading and the percent loss during analysis using the mass loading data collected from six previous studies of self-absorption. Components of mass loading include particulate dust, radioactive particulates, and filter material. In a research report published in 1984, Higby calculated a minimum burial depth for an alpha particle to be lost due to absorption (100% loss) of about 3.7 mg/cm 2 based on calculations for the range of 239-Pu alpha particles in glass fiber filters. From there, Higby concluded that a correction factor of 0.85 assumes approximately 15% losses in the count rate of both alpha and beta particles. In 2000, Luetzelschwab et al. recommended assuming a 40% loss at a loading of 3.3 mg/cm 2 and a 28% loss for a loading of 2.3 mg/cm 2 which included the frontal face mass of the filter. More recently, the 100% losses due to absorption were reported to be in the 10 mg/cm 2 range. Presented here is a trinomial relationship method of relating percent loss due to self-absorption to filter mass loading, based on data reported by Higby, Luetzelschwab et al., Huang et al., Barnett et al., Smith et al., and Hogue et al. Under normal operating conditions at the stacks monitored by Effluent Management, the mass loading of sample filters averages 0.09 ± 0.12 (2s) mg/cm 2 (excluding negative values and outliers) and ranges from 0 mg/cm 2 to 0.24 mg/cm 2 . Based on current mass loading results for Effluent Management stack sample filters, the forced-zero trinomial relationship method estimated self-absorption losses of less than 5%. Because American National Standards Institute/Health Physics Society N13.1-2011 guidelines indicate a correction factor should be used when the penetration of radioactive material into the collection media or self-absorption of radiation by the material collected would reduce the count rate by more than 5%, it is possible continued application of a correction factor to the Effluent Management stack samples is no longer necessary. Nevertheless, continuing to assign a correction factor at the 5% threshold (i.e., 0.95) would be a conservative approach.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A Spatially Explicit Individual-Based Modeling Approach to Evaluate the Cumulative Effects of Wind Energy Development on the Greater Sage-Grouse: Sensitivity Analysis and Validation of Key Parameters

To address the need for an approach to evaluate cumulative ecological impacts of wind energy development, particularly those on critical wildlife habitats and species, the authors developed a proof-of-concept, landscape-based, spatially explicit individual-based modeling (IBM) framework for populations of the greater sage-grouse (Centrocercus urophasianus) in Albany County, Wyoming, based on published and other available information on the life history of the species. This sage-grouse IBM estimates the spatial and temporal movements of sage-grouse based on modeled effects of habitat characteristics and developments on sage-grouse condition, survivorship, and reproduction. After completing the initial version of the model, we conducted a series of sensitivity analyses of key model parameters and validation of lek occurrences and spatial distributions to better understand performance of the model relative to observed values of important life history characteristics. The parameter sensitivity analysis was conducted as a series of one-factor-at-a-time tests in which the values of selected parameters were individually varied to evaluate the corresponding effects on model output. We examined the model’s response to changes in parameter values to gain insight into the overall robustness of the model, identify key driver parameters, and initiate qualitative validation. Five functions selected for sensitivity analyses were (1) the rate of change in body condition in relationship to habitat suitability index (HSI) of occupied habitat (condition change rate), (2) the effect of competition between individuals with overlapping home ranges expressed as a percentage reduction in HSI (competition factor), (3) value of condition at which survivorship probability is equal to zero (zero survivorship condition), (4) the relationship between female body condition and clutch size, and (5) the relationship between female body condition and nest success. We varied the parameter values to be tested for the sensitivity analysis around the original value used in the model (i.e., tested values were higher and lower than the model’s original value) to examine the effect of this variation on the predicted output of the model. Model outputs evaluated in the sensitivity analysis included (1) predicted age-class distribution (as measured by the percentage of immature individuals within the population); (2) predicted sex ratio; (3) predicted age-sex class distribution (percent of population in each of six age-sex classes, i.e., male and female juveniles, yearlings, and adults); (4) lifespan; (5) population size; and (6) spatial distribution. Of the five parameters analyzed, condition change rate, survivorship, clutch size, and nest success did not substantially affect any of the evaluated model outputs. For the predicted age-class distribution, the percentage of immature individuals predicted by the model for these four parameters ranged from 61.9% to 65.0%, which was reasonable with respect to the reference values of 51.4 to 57.8% in published studies. The ratio of females to males ranged from 1.09 to 1.14, which was comparable to the reference values of 1.2 to 3.0 presented in an existing study. The predicted mean lifespan ranged from 1.62 to 1.74 years, which appears to be reasonable with respect to the reference values of 0.9 to 1.1 years for sharp-tail grouse and greater prairie chickens presented by published studies. The predicted population size ranged from 1,877 to 3,140. This prediction would be reasonable with respect to our estimate of 5,000 yearlings and adults, which was based on the USFWS estimate for the state of Wyoming scaled to the number of leks in the county. The predicted spatial distribution was not substantially affected by the parameter values examined. In our sensitivity analyses, the only tested parameter that had a noticeable effect on model output was competition factor. Over the range of values tested for this parameter, predicted population size exhibited the largest range (from 1,833 to 4,737) of all parameters tested. As the competition factor increased, the predicted population size decreased. This reflects the effect competition had on the number of individuals that could co occur in high-quality habitat patches. Despite this apparently significant effect, the range of values appears to be reasonable with respect to our estimate of 5,000 yearlings and adults, which was based on the USFWS estimate for the state of Wyoming scaled to the number of leks in the county.

17 WIND ENERGY↗
DOE OSTI2021

Progress Report on Performance of A709 and G91 Steels in Sodium

Specimens in six different processing and heat treatment conditions of A709 H58776 were exposed to sodium at 550, 600, and 650°C, respectively for various exposure times. G91 base metal was tested in sodium at 550, 600, and 650°C, and G91 weldment at 550 and 600°C, respectively. Parallel thermal aging experiments were conducted on G91 and A709 to obtain thermal aging data for comparison with sodium exposure results to separate the thermal and sodium effects. The corrosion data obtained on A709 steel continue to show low corrosion rates, which indicate good compatibility of A709 with sodium when oxygen content is controlled. G91 has also shown acceptable corrosion rates over the temperature range of 550-650°C in sodium. Thermal aging or sodium exposures reduced the tensile strength, uniform elongation, and total elongation for A709 ESR, AOD specimens. These specimens consistently showed higher yield stress and tensile strength and lower uniform and total elongations after sodium exposure than after thermal aging under comparable testing conditions. It implies that there was an additional effect of sodium exposure that gave rise to an increase in tensile strength of A709. Dynamic strain aginginduced flow serrations were completely removed by either thermal aging or sodium exposure at 650°C, which imply that carbon or nitrogen in solution was removed from the solution and formed precipitates during aging or sodium exposures. The tensile data ruled out the possibility of decarburization under the sodium exposure conditions. The HOMO specimens behaved somewhat differently from the ESR and AOD specimens in sodium. While thermal aging and sodium exposures at 550 and 600°C decreased the yield stress and the ultimate tensile strength of G91, there was virtually no additional effect resulting from sodium exposures at these two temperatures. In contrast, sodium exposures at 650°C had a drastic effect on the yield stress and the ultimate tensile strength of G91. It is suggested that G91 experienced decarburization in the 650°C sodium environments. Carbon concentrations in sodium in the SMT-1 and SMT-2 loops were determined by a foil equilibration method. The estimated carbon concentration was in the range of 0.8-1.2 ppm in the SMT-1 loop and 0.3-0.7 ppm in the SMT-2 loop. The carbon activity in sodium in the SMT-2 loop was estimated to be 0.03-0.08 at 600°C, and 0.08-0.2 at 550°C. The carbon activity in sodium at 650°C in the SMT-1 loop was 0.04-0.07. Equilibrium simulation of the carburization – decarburization processes was conducted for A709 and G91 steels exposed in sodium environments at temperatures of 550-700°C. The carbon activity-concentration relationship for G91 was re-evaluated by considering four phases in G91, i.e. bcc ferrite, M 23 C 6 , NbC and VC carbides. It was found that the carburization-decarburization process in G91 steel was dictated by M 23 C 6 carbides at high carbon activities, while NbC carbides dominated the process at low carbon activities. Formation of NbC increases the decarburization resistance of G91 steel. It remains to be understood whether the decarburization resistance provided by MC carbides in G91 can be maintained during long-term operations of SFRs. The carbon concentration-activity relationship for A709 was calculated based on the equilibrium of fcc-austenite and M 23 C 6 carbide phase. The calculations showed that A709 decarburizes at 650°C in the SMT-1 loop environments, which is different from the experimental findings. The carbon concentration-activity relationship in A709 was further evaluated by considering four phases, including fcc-austenite, M 23 C 6 , NbC, and TiC carbide phases. TiC is the most stable carbides among the three carbide phases. The carburization-decarburization process in A709 is dictated by M 23 C 6 carbides at high carbon activities and by TiC at low carbon activities. Formation of TiC increases the decarburization resistance of A709 steel. Because of the complexity of the precipitation process in A709 during sodium exposures, detailed characterization of precipitates in sodium-exposed specimens and improved thermodynamic models are needed to understand the carburization-decarburization behavior of A709. Kinetic analysis of carbon transfer will be investigated for G91 and A709 in future work.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Decontamination and Sterilization of Surfaces using Low Cost Ionic Liquids (CRADA Final Report)

The current study made a comprehensive literature review of the structure activity relationship (SAR) for microcidal and virucidal influence of ionic liquids. It summarized the key structure parameters that have close correlation to the antimicrobial and antiviral properties of the ILs. It proposed an experimental plan on developing and testing an effective ionic liquid from renewable lignocellulosic biomass. The goal is to understand the structure activity relationship (SAR) for virucidal influence of ionic liquids through comprehensive literature search and data analysis. A full experimental plan will be drafted based on the literature summary. Perform a comprehensive literature search to aid the development of an effective and easily deployable method to inactivate SARS-CoV-2 and decontaminate surfaces based on low-cost functional ionic liquids. These designer solvents have the potential to be a compelling and environmentally friendly alternative to common chemical disinfectants. Literature summary report including reported ionic liquid structures, synthesis and testing methods, and the structure activity relationship. Experimental plan on developing a low cost effective antiviral ionic liquid.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Gap Flows Along the Columbia River Observed During the WFIP2 Field Campaign

Data collected in the Columbia River Gorge and Basin Area during the second Wind Forecasting Improvement Project (WFIP2) was used to study gap flow events in the region. In particular, the relationship between 200 m zonal wind speed and the zonal mesoscale pressure gradient at Troutdale (West of the gorge), Wasco (east of the gorge), and Boardman (farther east of the gorge) sites was examined. An objective criterion was used to identify 169 (Troutdale), 161 (Wasco), and 113 (Boardman) gap flow days that had weak synoptic forcing. The 200 m zonal wind speed exhibited a linear relationship with the zonal pressure gradient at Wasco during both easterly and westerly gap flow days at daily timescales. Such a relationship was only observed during easterly gap flow days at Troutdale and was not observed at Boardman. The zonal wind speed exhibited a diurnal cycle at Wasco and Boardman, with greater changes in the nighttime winds than the daytime winds due to changes in pressure gradient. The root mean square differences (RMSDs) between the observed pressure gradient at Wasco and that simulated by the High Resolution Rapid Refresh (HRRR) model in 3 km (HRRR-3km) and 750 m (HRRR-750m) horizontal resolution were 3.14 hPa and 0.57 hPa, respectively. However, the RMSDs for the 200 m zonal wind speed were 1.40 m s -1 for HRRR-3km and 1.20 m s -1 for HRRR- 750m. Improvement in simulating the zonal pressure gradient accompanied by negligible changes in simulating zonal wind speed due to higher horizontal resolution points to a complex interplay between different components of the model physics when simulating the meteorology. The HRRR-750m resolution model accurately mimicked the observed covariability (phase diagram) between the zonal pressure gradient and the 200 m zonal wind speed during the nighttime, but not during the daytime, suggesting model errors might be related to the representation of boundary layer processes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Atomic-Scale Surface Studies of Bulk Metallic Glasses. Final Report

Bulk metallic glasses (BMGs) are of both scientific and technological interest because the absence of periodic atomic arrangements provides them with unique physical, chemical, and mechanical properties. Their high strength, superior elasticity, and an ability to be easily formed into virtually unlimited shapes with feature sizes from centimeters to Angstroms by blow molding and thermoplastic forming makes them an attractive choice for more and more practical applications and products. Due to their complex internal structure, however, experiments that yield insight into their exact atomic arrangements have been scarce. As a result, glass physics is one of the last remaining unexplored fields of materials science despite the scientific and technological importance of glasses in our daily lives, and the question how to characterize and control matter away from equilibrium, as glasses are, was listed as one of five Grand Challenges in a recent DoE report. The main reason for the slow progress in glass physics is the lack of experimental tools that enable access to atomic-scale structural and behavioral information for disordered materials. Such atomic-scale knowledge is mandatory to establish structure-property relationships that ultimately could allow to custom-design alloys featuring specific desired characteristics. With no such relationships available, theory development in glass remains basic and the few that exist are often untested. The aim of this research was to enable progress in our understanding of BMGs by developing a new approach that will allow a meaningful application of local surface science methods to specially prepared BMG samples to obtain a wealth of quantitative information on their atomic arrangements. Key was the availability of specially prepared samples whose surfaces feature large atomically flat terraces despite being entirely amorphous, which we have produced from a Pt 57.5 Cu 14.7 Ni 5.3 P 22.5 alloy (‘Pt-BMG’) both under ambient conditions as well as in ultrahigh vacuum using a unique setup that has been specially developed within this grant. Our approach starts with the in-situ preparation of oxide crystals that are terminated by large terraces, from which exact mirror images out of BMG will be produced using thermoplastic forming (TPF); for the research within this grant, we have successfully used (001)-oriented SrTiO 3 single crystal surfaces as well as (100)-, (110)-, and (111)-oriented single crystals made from LaAlO 3 . Since the resulting BMG replicas display all features of the original crystal with sub-Angstrom fidelity, thereby mimicking the original crystal’s termination by atomically flat terraces without being crystalline themselves, they are ideally suited for further investigation. The following atomic-scale local studies were then carried within this proposal: (i) high-resolution surface imaging and local spectroscopy using scanning probe microscopy, which showed disordered atom-like features and revealed changes in the gradient of the local surface potential on a 1-2 nm length scale; (ii) characterization of atomic-scale plastic flow with affected volumes as low as 1000 atoms, which showed local hardness near or above the theoretically predicted maximum and, once plastic deformation was initiated, homogeneous flow of the atoms involved; (iii) characterization of surface relaxation processes and the onset of crystallization induced by annealing, which showed that upon heating over the material’s glass transition temperature, the surface rearranges and relaxes towards a more stable, denser packed glass, which increases on-terrace surface roughness, while surface tension smoothens step edges; and (iv) studies that investigate the dependence of the material’s mechanical properties and structure on processing parameters, revealing that relaxed glasses get denser, harder, and more elastic. In combination, this information allows to combine structural models with mechanical properties and preparation history, thereby facilitating the development of preparation-structure-property relationships for metallic glasses. With the availability of such information, bulk metallic glasses can be further optimized to be used in more and more applications in industry.

36 MATERIALS SCIENCE↗
DOE OSTI2022

SULI Technical Report: WIRE (Draft)

Local climate undoubtedly affects facility maintenance requirements; however, knowledge of the link between weather and facility condition over time is grounded in the 1990s and needs to be updated. WIRE aims to quantify the relationship between climate and infrastructure by calculating climate-based service life estimates to be used in BUILDER, a program the Department of Energy (DOE) uses for facility management. Phase One of this project is a case study on window-or-wall-mounted AC units. The independent variables influencing service life are load, maintenance quality, and effective age, with load calculated from three weather variables: temperature, humidity, and solar radiation. Given sufficient data, service life can be calculated as a function of these variables via regression. WIRE is currently collecting data. Preliminary estimated service life projections as a function of load derived from Lawrence Livermore National Laboratory (LLNL) data support the need for updated analysis on the relationship between climate and facility condition. With the groundwork laid, WIRE can generate deliverables immediately upon arrival of data. The methods used for this case study constitute a framework for deriving the relationship between weather variables and service life for other components.

42 ENGINEERING↗
DOE OSTI2023

Predicting Seafloor Seismic Noise from Sea Surface Wave Heights and Vice Versa

Seismic hazard monitoring and global seismic tomography efforts are improved by recording seismic signals close to sources and at a variety of azimuths surrounding the source. While seismic networks have been deployed at many locations on land, seafloor stations are still sparse. Inclusion of ocean-based data would greatly improve the global coverage of seismic networks. However, the use of seafloor seismic data to complement land-based detection and characterization of events is complicated by the fact that ambient noise on the seafloor is in general much higher than noise levels on land. This noise is driven primarily by sea surface waves and tides. In this project, I define an empirical relationship between wave height and seafloor seismic displacement, and tie this relationship to the microseism noise theory of Longuet-Higgins and Ursell (1948). I find that while there appears to be a linear relationship between wave height and seismic displacement, wave height values can only be used with low confidence to predict seismic displacement and vice versa, and furthermore, factors other than wave height are significant in determining the level of seismic noise at a particular site.

58 GEOSCIENCES↗
DOE OSTI2023

Scaling hyporheic nitrogen cycling in large river alluvial aquifers

Research Element 1: Denitrification is a difficult flux to measure when fluxes are low and when the ecosystem is difficult to sample. These attributes describe Nyack floodplain, a large gravel-bedded aquifer adjacent to the Middle Fork Flathead River. Given that denitrification is simply respiration with nitrate as a terminal electron acceptor, we reasoned that N 2 production should negatively covary with oxygen respiration so long that oxygen is available. We sampled 16 wells 8 times throughout a year and analyzed these water samples on a membrane-inlet mass spectrometer for N 2 :Ar and O 2 . We fit multilevel models to N 2 :Ar as a function of dissolved oxygen. Within wells, there was no relationship between O 2 and N 2 :Ar. Among wells N 2 :Ar increased as O 2 declined. Based on the slope of this relationship, ~ -0.07, and estimated oxygen respiration in Nyack derived from prior studies, a possible range for denitrification is 0-8 mmol m -2 d -1 corresponding to a turnover rate for nitrate of 0-0.2/d. This estimated turnover rate is in the lower 20% of rates measured in the LINX 2 study, yet shows that even in a low nitrate (0.005 mmol/L) aquifer denitrification can be a substantial sink for dissolved N. Research Element 3 and 4: We developed a new theoretical approach to describe the relationship between water inflow, water outflow, and water age in porous media control volumes under dynamic flow conditions. Our approach had three distinct steps. First we described the application of well-established equations borrowed from Chemical Engineering to describe water age distributions in the hyporheic zone under steady state conditions. We published the associated results in the scientific journal PLOS ONE. Second, we developed a new theory ("flow spans") to describe how predicted steady-state water age distributions will respond to time varying imbalances in hyporheic discharge and recharge. Finally, we developed a proof-of-concept simulation model based on the new theory and used the model to examine the effects of flow regulation on a simulated river with characteristics representative of western U.S. montane rivers with expansive hyporheic zones.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Molecular Hypernetworks for Exploration of Multi-Dimensional Metabolomics Data (Chyper)

Orthogonal separations of data from high-resolution mass spectrometry can provide insight into sample composition and help address the challenge of complete annotation of molecules in untargeted metabolomics. “Molecular networks” (MNs), as used, for example, in the Global Natural Products Social Molecular Networking platform, are an increasingly popular computational strategy for exploring and visualizing molecular relationships and improving annotation. MNs use graph representations to show the relationships between measured multidimensional data features. MNs also show promise for using network science algorithms to automatically identify targets for annotation candidates and to dereplicate features associated to a single molecular identity. However, more advanced methods may better represent the complexity present in samples. Our work aims to increase confidence in annotation propagation by extending molecular network methods to include “molecular hypernetworks” (MHNs), able to natively represent multiway relationships among observations supporting both human and analytical processing. In this paper we first introduce MHNs illustrated with simple examples, and demonstrate how to build them from liquid chromatography- and ion mobility spectrometry- separated MS data. We then describe a method to construct MHNs directly from existing MNs as their “clique reconstructions”, demonstrating their utility by comparing examples of previously published graph-based MNs to their respective MHNs.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Dynamics of Water, Climate, and Infrastructure

Climate and its impacts on the natural environment, and on the ability of the natural environment to support population and the built environment, stands as a threat multiplier that impacts national and global security. The Water Intersections with Climate Systems Security (WICSS) Strategic Initiative is designed to improve understanding of water’s role in, among other topics, the connection of critical infrastructure to climate in light of competing national and global security interests (including transboundary issues and stability), and identifying research gaps aligned with Sandia, and Federal agency priorities. With this impetus in mind, the WICSS Strategic Initiative team conceptualized a causal loop diagram (CLD) of the relationship between and among climate, the natural environment, population, and the built environment, with an understanding that any such regionally focused system must have externalities that influence the system from beyond its’ control, and metrics for better understanding the consequences of the set of interactions. These are discussed in light of a series of worldviews that focus on portions of the overall systems relationship. The relationships are described and documented in detail. A set of reinforcing and balancing loops are then highlighted within the context of the model. Finally, forward-looking actions are highlighted to describe how this conceptual model can be turned into modeling to address multiple problems described under the purview of the Strategic Initiative.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Impact of Electric Vehicle Charging Station Reliability, Resilience, and Location on Electric Vehicle Adoption

While the majority of electric vehicle (EV) charging events in the United States occur at home, issues with public charging stations are consistently found to be a top reason that potential EV buyers do not purchase an EV, demonstrating that both EVSE reliability and availability impacts EV adoption. This report explores multiple parameters that impact EVSE reliability and deployment, which in turn impact EV sales. These include extreme weather, codes and standards, region (urban vs. rural), and grid network type. Grid reliability was not found to impact EV adoption. The relationships between EV station reliability, station resilience, grid resilience, and EV adoption are largely outside the scope of the National Renewable Energy Laboratory's (NREL's) Automotive Deployment Options Projection Tool (ADOPT) and other vehicle adoption models, so the methodology of this report is varied. Section 2 sets the baseline for infrastructure reliability, user satisfaction, and maintenance practices. Section 3 explores the ways that electric vehicle supply equipment (EVSE) reliability impacts the relationship between EVSE and EV adoption. Section 4 shows how geographical categories such as urban, rural, large grid, off-grid, or microgrid can be helpful in EVSE deployment strategies, as well as how the relationship between EVSE and EV adoption differs among these categories. Section 5 investigates the impacts of grid reliability and infrastructure resilience on EV adoption. Finally, Section 6 reverses the perspective to examine the impact that EVs and EVSE have on grid resilience and reliability. As recent funding initiatives result in an expansion of public chargers across the United States, as well as an increase in the uptime of existing chargers, EV adoption will likely grow.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2026

SENTRA: A Modular Computational Graph Framework for Critical Mineral and Materials Supply Chains: Part I: Network Construction Latent-Quantity Estimation, and Temporal Graph Forecasting

Global supply chains for critical minerals and materials are complex, evolving networks of countries, products, production stages, and trade relationships. Existing analytical approaches are limited by fragmented data and static network representations that do not capture the dynamic production dependencies linking raw materials, intermediate products, and final goods across multiple countries. Trade and production statistics provide only a partial view of domestic production, inventories, and material flows, making it difficult to identify indirect sourcing pathways, hidden dependencies, and embedded foreign exposures. This paper introduces the Supply Chain Exposure Network Tracking and Risk Assessment (SENTRA) framework, a modular graph-based computational framework for constructing, analyzing, and forecasting dynamic supply chain networks. As the first paper in a three-part methodological series, it establishes the computational foundation of SENTRA by constructing a temporal attributed multi-relational graph whose nodes represent product–country pairs and whose edges encode observed trade and within-country value-chain relationships. Statistical estimation and constrained optimization recover latent production, final demand, and product input dependency coefficients while enforcing economic accounting constraints. Graph-derived exposure measures quantify direct, transshipment, value-chain, and multi-hop supply chain dependencies independently of the forecasting model. A temporal graph forecasting architecture based on a relational graph neural network then forecasts the evolution of the graph under mass-balance constraints with distribution-free conformal uncertainty quantification. Validation on the global aluminum supply chain shows that the learned graph representations recover economically meaningful supply chain structure, accurately forecast out-of-sample trade relationships, and produce well-calibrated prediction intervals. Subsequent papers apply this computational foundation to exposure assessment, disruption analysis, and scenario-based policy analysis, and extend the framework to multimaterial supply chain modeling and decision support.

36 MATERIALS SCIENCE↗
DOE OSTI2022

ITeM: Independent temporal motifs to summarize and compare temporal networks

We report networks are a fundamental and flexible way of representing various complex systems. Many domains such as communication, citation, procurement, biology, social media, and transportation can be modeled as a set of entities and their relationships. Temporal networks are a specialization of general networks where every relationship occurs at a discrete time. The temporal evolution of such networks is as important to understand as the structure of the entities and relationships. We present the Independent Temporal Motif (ITeM) to characterize temporal graphs from different domains. ITeMs can be used to model the structure and the evolution of the graph. In contrast to existing work, ITeMs are edge-disjoint directed motifs that measure the temporal evolution of ordered edges within the motif. For a given temporal graph, we produce a feature vector of ITeM frequencies and the time it takes to form the ITeM instances. We apply this distribution to measure the similarity of temporal graphs. We show that ITeM has higher accuracy than other motif frequency-based approaches. We define various ITeM-based metrics that reveal salient properties of a temporal network. We also present importance sampling as a method to efficiently estimate the ITeM counts. We present a distributed implementation of the ITeM discovery algorithm using Apache Spark and GraphFrame. We evaluate our approach on both synthetic and real temporal networks.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Gulf ribbed mussels increase plant growth, primary production, and soil nitrogen cycling potential in salt marshes

Smooth cordgrass Spartina alterniflora and Atlantic ribbed mussels Geukensia demissa have a mutualism whereby S. alterniflora provides substrate and shade for G. demissa while G. demissa enhances S. alterniflora growth and drought tolerance. Together, these species improve salt marsh stability and function. To better understand if a similar relationship exists between S. alterniflora and Gulf ribbed mussels G. granosissima in salt marshes of the Gulf of Mexico, we conducted a manipulative experiment with identical starting plant density and varying densities of G. granosissima and monitored plant and soil responses over a growing season. We found that S. alterniflora stem and leaf density was 1.5 and 1.9 times greater for the highest mussel biomass compared to the lowest mussel biomass treatments. Similarly, above- and below-ground biomass were 2.6 and 3.2 times greater for the highest mussel biomass compared to the lowest mussel biomass treatments. More and larger S. alterniflora at higher G. granosissima densities resulted in 2 and 4 times the S. alterniflora gross CO 2 uptake and respiration rate, respectively. Methane fluxes were highest when G. granosissima were present, likely driven by the positive relationship between methane flux and belowground biomass. Net potential nitrification was 5 times higher for the highest mussel biomass compared to the lowest mussel biomass treatments, and denitrification rates were 1.8 times higher. Ultimately, our results suggest that G. granosissima increases S. alterniflora growth and productivity, much like the positive relationship between G. demissa and S. alterniflora , which in turn influences salt marsh stability and function.

Environmental Sciences & Ecology↗