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DOE OSTI2020

Transfer Factors for the FRMAC Assessment Manual and Turbo FRMAC to Improve Radiological Dose Assessment

The Turbo FRMAC analysis tool is used to perform complex calculations to quickly evaluate radiological consequences and aid in decision making during an emergency response by assessing impacts to the public, workers, and the food supply. Turbo FRMAC calculations are based on methods established by the Federal Radiological Monitoring and Assessment Center (FRMAC). To be able to assess impacts, input data called transfer factors that describe radionuclide uptake by local plants and animals are required. During the code application exercises in late 2016, identifying, finding, and validating nonstandard transfer factors proved to be time consuming and diverted the teams’ activity away from other critical tasks. As a result, a task was undertaken to dramatically expand the list of available transfer factors (food and non-food) and incorporate these factors into Turbo FRMAC. This will ultimately result in improved efficiency of the assessment team to perform calculations during times when the FRMAC is activated and provide more defensible, vetted data from which to calculate results. As a result of these and subsequent exercises, transfer factors were needed for the following items: bell peppers, Christmas tree, deer, flowers, fresh cucumbers, tomatoes, grapefruit, lichens, mushrooms, oranges, snap beans, squash, strawberries, sugarcane for sugar and seed, sweet corn, tea, tobacco, tree bark, and watermelon. To expand the applicability of the information tables, generic transfer data were also provided for common categories and recommendations were made for expanding the list of chemicals based on chemical similarity. The data presented in this report were compiled from recent literature with most of the data encompassing the period from 2000 to 2018. The following radionuclides were targeted during the literature search: elements associated with reactor accidents or nuclear detonations (Sr 89/90, Cs 134/137, Ce 141/144, Ru 103/106, I 129/131/133, Pu 238/239, Am 241, Zr 95, and Nb 95) and elements associated with industrial accidents or dirty bombs (Ir 192 and Co 60). Data from other elements were evaluated if they were identified during the literature search. In addition, reports were evaluated that were recommended by the research consultants. For each plant or animal transfer factor, the goal was to determine the geometric mean, the geometric standard deviation, the minimum, the maximum, and the number of measurements used. If only one measurement was available that was presented as the mean. Concentration ratios with large geometric standard deviations (GSDs) were generally the result of a paucity of measurements or a few disparate measurements. Measurement disparity was observed for data from different soil types. The geometric mean (GM) is a good reference value for planning and responses purposes, but the location-specific concentrations are unlikely to be similar to the model results. Recommendations for further work include: segregating the data to reflect the influence of soil type, developing approaches to incorporate animal data based on aggregated transfer measurements, and including data for foliar deposition on plants.

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2015

SU-E-T-792: Validation of a Secondary TPS for IROC-H Recalculation of Anthropomorphic Phantoms

Purpose: To validate a secondary treatment planning system (sTPS) for use by the Imaging & Radiation Oncology Core-Houston (IROC-H). The TPS will recalculate phantom irradiations submitted by institutions to IROC-H and compare plan results of the institution to the sTPS. Methods: In-field dosimetric data was collected by IROC-H for numerous linacs at 6, 10, 15, and 18 MV. The data was aggregated and used to define reference linac classes; each class was then modeled in the sTPS (Mobius3D) by matching the in-field characteristics. Fields used to collect IROC-H data were recreated and recalculated using Mobius3D. The same dosimetric points were measured in the recalculation and compared to the initial collection data. Additionally, a 6MV Monte Carlo beam configuration was used to compare penumbrae in the Mobius3D models. Finally, a handful of IROC-H head and neck phantoms were recalculated using Mobius3D. Results: Recalculation and quantification of differences between reference data and Mobius3D values resulted in a relative matching score of 12.45 (0 is a perfect match) for the default 6MV Mobius3D beam configuration. By adjusting beam configuration options, iterations resulted in scores of 8.45, 6.32, and 3.52, showing that customization could have a dramatic effect on beam configuration. After in-field optimization, penumbra was compared between Monte Carlo and Mobius3D for the reference fields. For open jaw fields, FWHM field widths and penumbra widths were different by <0.6 and <1mm respectively; for MLC open fields the penumbra widths were up to 1.5mm different. Phantom recalculations showed good agreement, having an average of 0.6% error per beam. Conclusion: A secondary TPS has been validated for simple irradiation geometries using reference data collected by IROC-H. The beam was customized to the reference data iteratively and resulted in a good match. This system can provide independent recalculation of phantom plans based on independent reference data.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2022

ORPC RivGen 2.0 at Igiugig, AK Operational Data 2019 and 2020

Information enclosed includes operational data from the ORPC RivGen 2.0 deployed at Igiugig, AK in 2019 and 2020. Flow velocities and device performance metrics are recorded along with a report detailing flow speed characterization where Igiugig river flow data is aggregated into a single flow velocity.

16 TIDAL AND WAVE POWER↗

DOE OSTI2021

A coupled hydrodynamic (HEC-RAS 2D) and water quality model (WASP) for simulating flood-induced soil, sediment, and contaminant transport

Increased intensity and frequency of floods raise concerns about the release and transport of contaminated soil and sediment to and from rivers and streams. To model these processes during flooding events, we developed an External Coupler in Python to link the Hydrologic Engineering Center-River Analysis System (HEC-RAS) 2D hydrodynamic model to the Water Quality Analysis Simulation Program (WASP). Accurate data transfer from a hydrodynamic model to a water quality model is critical. Our test results showed the External Coupler successfully linked HEC-RAS and WASP and addressed technical challenges in aggregating flow data and conserving mass during the flood event. We ran the coupled models for a 100-year flood event to calculate flood-induced transport of sediment-associated arsenic in Woodbridge Creek, NJ. Change in surface sediment and arsenic at the end of 48-h flood simulation ranged from a net loss of 13.5 cm to a net gain of 11.6 cm, and 16.2 to 2.9 mg/kg, respectively, per model segment, which demonstrates the capability of the coupled model for simulating sediment and contaminant transport in flood.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Empirical Study of Focus-Plus-Context and Aggregation Techniques for the Visualization of Streaming Data

Analysis of streaming data often involves both real-time monitoring of incoming data as well as contextual awareness of data history. A focus-plus-context approach can support both goals, with variable levels of visual aggregation making it possible to provide a high level of detail for incoming and recent data while providing contextual information about recent history. Visual aggregation reduces data resolution in order to show the context of data over large periods of time within a limited display space. With a controlled experiment, we evaluated the effectiveness of different types of aggregation for four types of stream-analysis tasks. Overall, the results show that a focus-plus-context design has little negative impact on the ability to successfully monitor and analyze streaming data, making it possible to show longer periods of time than other approaches. However, visual aggregation can be problematic for trend recognition tasks. This research demonstrates how the effectiveness of the visualization depends on the specifics of the analysis task.

Ragan, Eric↗

DOE OSTI2015

Havery Mudd 2014-2015 Computer Science Conduit Clinic. Final Report

Conduit, a new open-source library developed at Lawrence Livermore National Laboratories, provides a C++ application programming interface (API) to describe and access scientific data. Conduit’s primary use is for inmemory data exchange in high performance computing (HPC) applications. Our team tested and improved Conduit to make it more appealing to potential adopters in the HPC community. We extended Conduit’s capabilities by prototyping four libraries: one for parallel communication using MPI, one for I/O functionality, one for aggregating performance data, and one for data visualization.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Distributed Resources for the Earth System Grid Federation (ESGF) Advanced Management (DREAM). Final Report

Distributed Resources for the Earth System Grid Federation (ESGF) Advanced Management (DREAM) is a proposed system that will enable data from an infinite number of diverse sources to be organized and accessed from anywhere using any handheld or other computer device. The approach offers a powerful roadmap for the creation and integration of a unified knowledge base of an entire ecosystem, including its many geophysical, geographical, social, political, agricultural, energy, transportation, and cyber aspects. The resulting aggregation of data has the potential to generate an informational universe of unprecedented size that has never before been possible due to the prohibitive costs, managerial complexity, and technical barriers associated with ever-changing exponential-growth data flows. We envision that DREAM will accelerate discovery by enabling climate researchers, among other types of researchers, to manage, analyze, and visualize data from earth-scale measurements and simulations. DREAM’s success will be built on proven components that leverage existing services and resources. A key building block for DREAM will be the ESGF, chaired by Dean N. Williams. Expanding on the existing ESGF, the project will ensure that the access, storage, movement, and analysis of the large quantities of data that are processed and produced by diverse science projects can be dynamically distributed with proper resource management. Much of the Office of Science data is currently generated by multiple stand-alone facilities. DREAM can collect data accumulated from these facilities and incorporate it into a fully integrated network accessible from anywhere in the world. The result is a completely new paradigm shift for data management, analysis, and visualization enabling researchers to: Manage their calculations, data, tools, and research results; Ensure that all data are sharable, reproducible and (re)usable—accompanied by appropriate metadata describing its provenance, syntax, and semantics at creation; Advance application performance by selectively adapting APIs and services in response to scientific requirements and architectural complexities; and Provide scalable interactive resource management—navigate data and metadata at multiple levels, provide architecture-aware data integration, analysis and visualization tools. We will engage closely with DOE, NASA, and NOAA science groups working at the leading edge of computing. These engagements—in domains such as biology, climate, and hydrology—will allow us to advance disciplinary science goals and inform our development of technologies that can accelerate discovery across DOE more broadly. We will advertise and promote our technologies via dedicated workshops, tutorials, and sessions at conferences, stand-alone events with broad inter-disciplinary invitation, and engagements with leadership facilities.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2019

Moirai Land Data System (Moirai) v3.0.0

The Moirai Land Data System (Moirai LDS) is designed to produce recent historical land data inputs for the AgLU module of GCAM data system , but the Moirai LDS outputs could also be used by other models/applications. The Moirai are the Greek Fates, and this software is named Moirai to represent the fundamental influence of land data inputs on model outcomes. The primary function of the Moirai LDS is to combine spatially explicit input data (e.g., raster images) with tabular input data (e.g., crop price table) to generate tabular output data for a suite of variables. Some of these outputs replace the data provide by the Global Trade Analysis Project (GTAP), and other data replace and augment the original GCAM GIS processing. The Moirai LDS output data are aggregated by Geographic Land Unit (GLU) within each country. The GLU coverage is an input to the Moirai LDS (as a thematic raster image and an associated CSV file that maps the thematic integers to names), and the GLU boundaries can be determined arbitrarily. Previous versions of GCAM (and Moirai LDS) used only bioclimatic Agro-Ecological Zones (AEZs) and corresponding data that were provided by GTAP, as the GLUs. As a result, some AEZ terminology still exists in the code, but this terminology now refers more generally to GLUs. The Moirai LDS now enables any set of boundaries to be used as GLUs (including AEZs), allowing for more flexible generation of land use region boundaries (defined as the intersection of GLUs with geopolitical regions). The current default set of GLUs is the same set of 235 global watersheds as used by the GCAM water module. The GCAM 5.1 geopolitical regions (32 or 14) are included and used as inputs to Moirai to generate a mapping file between the Moirai outputs, which are at the level of the intersection between the GLUs and the country boundaries, and the geopolitical regions. The diagnostics scripts use this geopolitical region mapping in some cases. Moirai can also recalibrate three of the outputs (crop production, harvested area, and land rent) to a specified year that is the center of a five-year averaging window. No recalibration retains the circa 2000, 7-year average of the source data. The cucrrency-year for land rent can also be specified, and the default is 2001 to match the GTAP data.

Di Vittorio, Alan↗

DOE OSTI2019

PRIMA-X - Performance Retargeting of Instrumentation, Measurement, and Analysis Technologies for Exascale Computing

The PRIMA-X (Performance Retargeting of Instrumentation, Measurement, and Analysis Technologies for Exascale Computing) project is the successor of the DOE PRIMA (Performance Refactoring of Instrumentation, Measurement, and Analysis Technologies for Petascale Computing) project, which addressed the challenge of creating a core measurement infrastructure that would serve as a common platform for both integrating leading parallel performance systems (notably TAU and Scalasca) and developing next-generation scalable performance tools. The PRIMA-X project shifts the focus away from refactorization of robust performance tools towards a re-targeting of the parallel performance measurement and analysis architecture for extreme scales. The massive concurrency, asynchronous execution dynamics, hardware heterogeneity, and multi-objective prerequisites (performance, power, resilience) that identify exascale systems introduce fundamental constraints on the ability to carry forward existing performance methodologies. In particular, there must be a deemphasis of per-thread observation techniques to significantly reduce the otherwise unsustainable flood of redundant performance data. Instead, it will be necessary to assimilate multi-level resource observations into macroscopic performance views, from which resilient performance metrics can be attributed to the computational features of the application. This requires a scalable framework for node-level and system-wide monitoring and runtime analyses of dynamic performance information. Also, the interest in optimizing parallelism parameters with respect to performance and energy drives the integration of tool capabilities in the exascale environment further. Initially, PRIMA-X was a collaborative project between the University of Oregon (lead institution) and the German Research School for Simulation Sciences (GRS). Because Prof. Wolf, the PI at GRS, accepted a position as full professor at Technische Universitaet Darmstadt (TU Darmstadt) starting February 1st, 2015, the work of GRS was continued at TU Darmstadt. This report covers the work at TU Darmstadt after the transition. The first main accomplishment of TU Darmstadt is the development of different techniques to aggregate performance data on the level of threads. TU Darmstadt evaluated different schemes designed at GRS during the first phase of this project and integrated them into Score-P, a widely used performance measurement framework for HPC applications. The second main accomplishment is a substantial increase of Score-P’s scalability, achieved by improving its internal representation of the underlying system. Third, we extended our performance-modeling tool Extra-P to automatically create models with more than one input parameter (e.g., process count and input size), which was previously impossible. These models allow the performance behavior of an application to be extrapolated to larger machines. Specific applications of the new multi-parameter capability realized in this project include modeling the isoefficiency function of task-based applications and a novel co-design methodology. Further extensions of Extra-P comprise online modeling functionality, automatic refinement of the model search space, and segmented performance modeling. Further contributions include new locality metrics for both shared- and distributed-memory applications, a new way of measuring the impact of inter-application inference on the execution time of an application, and finally an automatic method that selects appropriate OpenMP constructs for the parallelization of sequential code and classifies the affected variables based on their sharing semantics.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Association of small vessel disease with tau pathology

Emerging evidence suggests that small vessel disease (SVD) is a risk factor for clinical dementia and may contribute to AD neuropathological changes. Watershed brain regions are located at the most distal areas between arterial territories, making them vulnerable to SVD-related changes. We examined the association of pathologic markers of SVD, specifically arteriolosclerosis in watershed brain regions, with AD pathologic changes. Participants (N= 982; mean age-at-death = 90; 69% women) were enrolled as part of one of two cohort studies of aging and dementia. At autopsy, neuropathological evaluation included semi-quantitative grading of arteriolosclerosis pathology from 2 cortical watershed regions: the anterior watershed (AWS) and posterior watershed (PWS), densities for cortical β-amyloid and tau-tangle pathology, and other common age-related pathologies. Linear regression models examined the association of watershed arteriolosclerosis pathology with β-amyloid and tau-tangle burden. In follow-up analyses, available ex-vivo MRI and proteomics data in a subset of decedents were leveraged to examine the association of whole brain measure of WMH, as a presumed MRI marker of SVD, with β-amyloid and tau-tangle burden, as well as to examine the association of watershed arteriolosclerosis with proteomic tau. Watershed arteriolosclerosis was common, with 45% of older persons having moderate-to-severe arteriolosclerosis pathology in the AWS region, and 35% in the PWS. In fully adjusted models that controlled for demographics and common age-related pathologies, an increase in severity of PWS arteriolosclerosis was associated with a higher burden of tau-tangle burden, specifically neocortical tau burden, but not with β-amyloid. AWS arteriolosclerosis was not associated with β-amyloid or tau pathology. Ex-vivo WMH was associated with greater tau-tangle pathology burden but not β-amyloid. Furthermore, PWS arteriolosclerosis was associated with higher abundance of tau phosphopeptides, that promote formation of tau aggregates. These data provide compelling evidence that SVD, specifically posterior watershed arteriolosclerosis pathology, is linked with tau pathological changes in the aging brain.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2020

An Intelligent Adaptable Monitoring Package. Final Report

The “Intelligent Adaptable Monitoring Package” project was a four-year effort that demonstrated the feasibility of integrated sensing packages at tidal and wave energy sites. Such integration is generally required by the breadth of sensors required to understand environmental effects at marine energy sites and the operational difficulty of deploying, maintaining, and recovering such sensors. Over the course of the project, the Adaptable Monitoring Package (AMP) was deployed in multiple settings, each corresponding to a project budget period: - Budget Period 1: Demonstration of cabled deployment at Pacific Northwest National Laboratory’s Marine Science Laboratory. The deployment highlighted AMP hardware endurance over a 4-month deployment in a tidally-dominated environment and laid the groundwork for machine learning algorithms to detect and classify targets present in active sonar data. - Budget Period 2: Demonstration of an autonomous deployment at PacWave South off the coast of Newport, Oregon. The deployment highlighted the stability of AMP hardware and software, with the autonomous package collecting data on a duty cycle over a 1.5-month deployment. - Budget Period 3: Demonstration of an autonomous deployment powered by a wave energy converter at the U.S. Navy’s Wave Energy Test Site. The deployment highlighted the potential of wave energy to power ocean observatories and led to the development of machine learning algorithms to detect and classify targets in optical camera data. In aggregate, this project’s greatest success was demonstrating the AMP’s flexibility in a range of deployment scenarios. Each budget period represented a “first of a kind” demonstration of integrated instrumentation – cabled AMP, autonomous AMP, wave-energy powered AMP – and each deployment helped to identify and set goals for the next. Further, despite the exploratory nature of these deployments, each one achieved high system up-time and proved that flexible integration of multiple sensors in a single package represents a viable strategy for marine energy environmental monitoring. The key lessons learned from the project are: - Without continuous power, either from a shore cable or in situ source, many of the benefits of integration are lost (If continuous power is not available, the ability to detect rare events is lost, as is the ability to minimize the risk of behavioral changes through adaptive sensing. However, even on a duty cycle, there is still value in being able to acquire synchronous data from multiple sensors.); and - Observations from a moving platform present substantially greater data processing challenges than those from stationary platforms. Finally, these deployments also demonstrate an important truth: successful integration alone does not guarantee that relevant data are collected. To grow the knowledge base about environmental interactions with marine energy converters, integrated systems, like the AMP, need to include the right sensor mix and connect the data pipelines to effective processing algorithms. These deployments establish a strong foundation for future collaborations with the environmental research community: not only to understand the environmental effects of marine energy, but also to improve our general ability to study life in the sea.

16 TIDAL AND WAVE POWER↗

DOE OSTI2015

Model performance in spatiotemporal patterns of precipitation: New methods for identifying value added by a regional climate model: Value added by a regional climate model

Regional climate models (RCMs) are a standard tool for downscaling climate forecasts to finer spatial scales. The evaluation of RCMs against observational data is an important step in building confidence in the use of RCMs for future prediction. In addition to model performance in climatological means and marginal distributions, a model’s ability to capture spatio-temporal relationships is important. This study develops two approaches: (1) spatial correlation/variogram for a range of spatial lags, with total monthly precipitation and non-seasonal precipitation components used to assess the spatial variations of precipitation; and (2) spatio-temporal correlation for a wide range of distances, directions, and time lags, with daily precipitation occurrence used to detect the dynamic features of precipitation. These measures of spatial and spatio-temporal dependence are applied to a high-resolution RCM run and to the National Center for Environmental Prediction (NCEP)-U.S. Department of Energy (DOE) AMIP II reanalysis data (NCEP-R2), which provides initial and lateral boundary conditions for the RCM. The RCM performs better than NCEP-R2 in capturing both the spatial variations of total and non-seasonal precipitation components and the spatio-temporal correlations of daily precipitation occurrences, which are related to dynamic behaviors of precipitating systems. The improvements are apparent not just at resolutions finer than that of NCEP-R2, but also when the RCM and observational data are aggregated to the resolution of NCEP-R2.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2015

FACE-IT. A Science Gateway for Food Security Research

Progress in sustainability science is hindered by challenges in creating and managing complex data acquisition, processing, simulation, post-processing, and intercomparison pipelines. To address these challenges, we developed the Framework to Advance Climate, Economic, and Impact Investigations with Information Technology (FACE-IT) for crop and climate impact assessments. This integrated data processing and simulation framework enables data ingest from geospatial archives; data regridding, aggregation, and other processing prior to simulation; large-scale climate impact simulations with agricultural and other models, leveraging high-performance and cloud computing; and post-processing to produce aggregated yields and ensemble variables needed for statistics, for model intercomparison, and to connect biophysical models to global and regional economic models. FACE-IT leverages the capabilities of the Globus Galaxies platform to enable the capture of workflows and outputs in well-defined, reusable, and comparable forms. We describe FACE-IT and applications within the Agricultural Model Intercomparison and Improvement Project and the Center for Robust Decision-making on Climate and Energy Policy.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

Field-to-farm gate greenhouse gas emissions from corn stover production in the Midwestern U.S.

Measured field data were used to compare two allocation methods on life cycle greenhouse gas emissions from corn (Zea mays L.) stover production in the Midwest U.S. We used publicly-available crop yield, nitrogen fertilizer, and direct soil nitrous oxide emissions data from the USDA-ARS Resilient Economic Agricultural Practices research program. Field data were aggregated from 9 locations across 26 site-years for 3 stover harvest rates (no removal; moderate removal – 3.1 Mg ha –1 ; high removal – 7.2 Mg ha –1 ) and 2 tillage practices (conventional; reduced/no-till). Net carbon uptake by crops was computed from measured plant carbon content. Monte Carlo simulations sampled input distributions to assess variability in farm-to-gate GHG emissions. The base analysis assumed no change in soil organic carbon stocks. In all cases, net CO 2 uptake during crop growth and soil-respired CO 2 dominated system emissions. Emissions were most sensitive to co-product accounting method, with system expansion emissions ~15% lower than mass allocation. Regardless of accounting method, lowest emissions occurred for a moderate removal rate under reduced/no-till management. The absence of correlations between N fertilization rate and stover removal rate or soil N 2 O emissions in this study challenges the use of such assumptions typically employed in life cycle assessments Storage of all carbon retained on the field as SOC could reduce emissions by an additional 15%. Furthermore, our results highlight how variability in GHG emissions due to location and weather can overshadow the impact of farm management practices on field-to-farm gate emissions. Graphical abstract

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Bayesian automated weighting of aggregated DFT, MD, and experimental data for candidate thermodynamic models of aluminum with uncertainty quantification

Atomic-scale modeling methods such as density functional theory (DFT) and molecular dynamics (MD) can predict the thermodynamic properties of materials at a lower cost than experimental measurements. However, their regular usage in thermodynamic model construction is hampered by the lack of quantitative agreement with experimental measurements and the lack of uncertainty estimates on the data. To make regular usage of this atomistic simulation data, it is important to assess whether the atomistic simulation datasets, by themselves or in combination with experimental measurements, result in the same physics-informed models best supported by experimental measurements alone. Here, models of aluminum thermodynamic properties are discussed using three data sources: atomistic calculations (DFT and MD), experiments, and a combination of atomistic calculations and experiments. The study shows that, after ensuring self-consistency in predicting key invariant points, both experimental measurements and atomistic calculations can significantly contribute to an optimal model.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Mapping heat vulnerability in cities: A tale of two california cities

Extreme heat is a major cause of weather-related deaths in the United States. To address this, a heat vulnerability index (HVI) is crucial for assessing heat risk and identifying vulnerable urban areas and populations, supporting city planning and emergency response. Current HVI studies often use Principal Component Analysis (PCA) on environmental, socioeconomic, and medical data to aggregate vulnerability indicators into a single index. However, these fixed aggregation weights struggle to adapt to different use cases, which may require varying focuses. Moreover, existing tools primarily consider outdoor heat exposure, providing an incomplete picture of actual exposure, as people spend most of their time indoors. Our research introduces an HVI web mapping tool that addresses these gaps in the literature by: (1) allowing flexible weights to adapt to different use cases, and (2) uniquely integrating both outdoor and indoor heat exposure by considering building characteristics for a more comprehensive risk assessment. We demonstrated this tool in two California cities with contrasting climates: Fresno (inland, arid, hot summers) and Oakland (temperate coastal). This HVI mapping tool provides essential decision support for policymakers and stakeholders in both short-term heat mitigation and long-term urban planning for building interventions and infrastructure development.

BES↗

DOE OSTI2020

A Pd III Sulfate Dimer Initiates Rapid Methane Monofunctionalization by H Atom Abstraction

An electrogenerated Pd III 2 species in fuming sulfuric acid is competent for rapid and concurrent methane monohydroxylation to methyl bisulfate (CH 3 OSO 3 H) and methane sulfonation to methanesulfonic acid (CH 3 SO 3 H). In situ NMR at 50 °C is used to track methane transformation exclusively to CH 3 OSO 3 H and CH 3 SO 3 H at high conversions. Integrating a set of kinetic and computational studies, the mechanism of methane monofunctionalization by Pd III 2 is examined. Here, experimental rate laws and common kinetic isotope effects for CH 3 OSO 3 H and CH 3 SO 3 H formation suggest that both transformations proceed via a common rate-limiting C-H activation step. Introduction of O 2 or Pd II,III 2 suppresses CH 3 SO 3 H generation, indicating a radical chain sequence. Although the metal-metal bonded Pd III 2 complex is a net two-electron oxidant, our aggregate kinetic data point to a mechanistic model that features rate-limiting H atom abstraction by the Pd III 2 complex to generate a methyl radical intermediate. The CH 3 • intermediate then recombines with Pd II,III 2 to furnish a CH 3 Pd III 2 intermediate that reductively eliminates CH 3 OSO 3 H. Alternatively, the CH 3 intermediate can enter a chain reaction with SO 3 to generate CH 3 SO 3 H. DFT computations support the radical-based C-H activation by Pd III 2 and delineate H atom abstraction pathways with computed reaction barriers and kinetic isotope effects (KIEs) that are consistent with experimental data. These mechanistic investigations challenge the paradigm of electrophilic C-H activation and highlight H atom abstraction as a potent pathway for selective methane C-H oxidative functionalization at high reaction rates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Influence of Groundwater Extraction Costs and Resource Depletion Limits on Simulated Global Nonrenewable Water Withdrawals Over the Twenty‐First Century

Abstract Future rates of global groundwater depletion will depend on the economic and environmental viability of extracting water from increasingly stressed aquifers. Here we analyze global groundwater depletion by considering these factors explicitly. Global gridded groundwater availability and extraction cost data are aggregated to produce nonrenewable resource supply curves for 235 major river basins and geopolitical regions. These resources are then exposed to dynamically generated demands for water in a fully coupled, multisectoral, global simulation. As groundwater head levels drop, imposing greater capital and operating costs to bring water to the surface, modeled water use sectors are able to deploy a range of supply‐ and demand‐driven adaptive responses. Results demonstrate large sensitivity in global groundwater depletion rates to adjustments in resource exploitability. Extraction costs moderate demands for nonrenewable water substantially, resulting in the onset of a decline in global groundwater depletion rates within the twenty‐first century. New groundwater depletion hot spots may emerge as crop producers abandon overexploited basins and expand croplands in regions with cheaper, more plentiful water resources.

54 ENVIRONMENTAL SCIENCES↗