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At least 685 records · Page 38

Giving Back: Collaborations with Others in Ecological Studies on the Nevada National Security Site - 13058

Formerly named the Nevada Test Site, the Nevada National Security Site (NNSS) was the historical site for nuclear weapons testing from the 1950's to the early 1990's. The site was renamed in 2010 to reflect the diversity of nuclear, energy, and homeland security activities now conducted at the site. Biological and ecological programs and research have been conducted on the site for decades to address the impacts of radiation and to take advantage of the relatively undisturbed and isolated lands for gathering basic information on the occurrence and distribution of native plants and animals. Currently, the Office of the Assistant Manager for Environmental Management of the U.S. Department of Energy (DOE), National Nuclear Security Administration Nevada Site Office (NNSA/NSO) oversees the radiological biota monitoring and ecological compliance programs on the NNSS. The top priority of these programs are compliance with federal and state regulations. They focus on performing radiological dose assessments for the public who reside near the NNSS and for populations of plants and animals on the NNSS and in protecting important species and habitat from direct impacts of mission activities. The NNSS serves as an invaluable outdoor laboratory. The geographic and ecological diversity of the site offers researchers many opportunities to study human influences on ecosystems. NNSA/NSO has pursued collaborations with outside agencies and organizations to be able to conduct programs and studies that enhance radiological biota monitoring and ecosystem preservation when budgets are restrictive, as well as to provide valuable scientific information to the human health and natural resource communities at large. NNSA/NSO is using one current collaborative study to better assess the potential dose to the off-site public from the ingestion of game animals, the most realistic pathway for off-site public exposure at this time from radionuclide contamination on the NNSS. A second collaborative study is furthering desert tortoise conservation measures onsite. It is the goal of NNSA/NSO to continue to develop such collaborations in the sharing of resources, such as personnel, equipment, expertise, and NNSS land access, with outside entities to meet mutually beneficial goals cost effectively. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Life-Cycle Analysis of Energy Use, Greenhouse Gas Emissions, and Water Consumption in the 2016 MYPP Algal Biofuel Scenarios

The Department of Energy (DOE) Bioenergy Technologies Office (BETO) Multi-year Program Plan (MYPP) describes the bioenergy objectives pursued by BETO, the strategies for achieving those objectives, the current state of technology (SOT), and a number of design cases that explore cost and operational performance required to advance the SOT towards middle and long term goals (MYPP, 2016). Two options for converting algae to biofuel intermediates were considered in the MYPP, namely algal biofuel production via lipid extraction and algal biofuel production by thermal processing. The first option, lipid extraction, is represented by the Combined Algae Processing (CAP) pathway in which algae are hydrolyzed in a weak acid pretreatment step. The treated slurry is fermented for ethanol production from sugars. The fermentation stillage contains most of the lipids from the original biomass, which are recovered through wet solvent extraction. The process residuals after lipid extraction, which contain much of the original mass of amino acids and proteins, are directed to anaerobic digestion (AD) for biogas production and recycle of N and P nutrients. The second option, thermal processing, comprises direct hydrothermal liquefaction (HTL) of the wet biomass, separation of aqueous, gas, and oil phases, and treatment of the aqueous phase with catalytic hydrothermal gasification (CHG) to produce biogas and to recover N and P nutrients.

09 BIOMASS FUELS↗

Real-time bioelectronic sensing of environmental contaminants

Real-time chemical sensing is crucial for applications in environmental and health monitoring. Biosensors can detect a variety of molecules through genetic circuits that use these chemicals to trigger the synthesis of a coloured protein, thereby producing an optical signal. However, the process of protein expression limits the speed of this sensing to approximately half an hour, and optical signals are often difficult to detect in situ. Here we combine synthetic biology and materials engineering to develop biosensors that produce electrical readouts and have detection times of minutes. Here we programmed Escherichia coli to produce an electrical current in response to specific chemicals using a modular, eight-component, synthetic electron transport chain. As designed, this strain produced current following exposure to thiosulfate, an anion that causes microbial blooms, within 2 min. This amperometric sensor was then modified to detect an endocrine disruptor. The incorporation of a protein switch into the synthetic pathway and encapsulation of the bacteria with conductive nanomaterials enabled the detection of the endocrine disruptor in urban waterway samples within 3 min. Our results provide design rules to sense various chemicals with mass-transport-limited detection times and a new platform for miniature, low-power bioelectronic sensors that safeguard ecological and human health.

59 BASIC BIOLOGICAL SCIENCES↗

Influence of Adsorption Site and Wavelength on the Photodesorption of NO from the (Fe,Cr) 3 O 4 (111) Mixed Oxide Surface

The photochemical properties of nitric oxide on a mixed oxide single crystal surface was examined in ultrahigh vacuum (UHV) using temperature programmed desorption (TPD), photon stimulated desorption (PSD) and low energy electron diffraction (LEED). The mixed oxide was a 75% Fe and 25% Cr corundum (0001) oxide film prepared on an α-Al2O3(0001) crystal, however its surface became terminated with a magnetite-like (111) structure after sputter/anneal cleaning, leading to a surface designated of (Fe,Cr)3O4(111). TPD of NO from the (Fe,Cr)3O4(111) surface revealed three chemisorbed states at 220, ~315 and 370 K assigned to NO binding at Fe3+, Cr3+ and Fe2+ sites, respectively. No significant thermal chemistry of NO was detected. NO photodesorption, the primary photochemical pathway in UHV, was sensitive to the adsorption site, with rates at the three adsorption sites following the trend: Fe3+ > Fe2+ > Cr3+. Multiexponential rate behavior seen in the overall NO PSD spectra was linked directly to site heterogeneity being manifested as a convolution of the individual NO photodesorption rates at the three types of surface sites. The photodesorption rate with UV light (365 nm) was ~10 times greater than that in the visible, but the per-photon rates across the visible spectrum (from 460 to 630 nm) were independent of the wavelength, which is suggestive of localized photon absorption at the adsorption site. Results in this study demonstrate that the adsorption site plays a critical role in determining photochemical rates on complex oxide surfaces. This work was supported by the US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences. Pacific Northwest National Laboratory (PNNL) is a multi-program national laboratory operated for DOE by Battelle. The research was performed using EMSL, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory.

36 MATERIALS SCIENCE↗

Integrated Experimental and Modeling Studies of Mineral Carbonation as a Mechanism for Permanent Carbon Sequestration in Mafic/Ultramafic Rocks

A program of laboratory experiments, modeling and fieldwork was carried out at Yale University, University of Maryland, and University of Hawai‘i, under a DOE Award (DE-FE0004375) to study mineral carbonation as a practical method of geologic carbon sequestration. Mineral carbonation, also called carbon mineralization, is the conversion of (fluid) carbon dioxide into (solid) carbonate minerals in rocks, by way of naturally occurring chemical reactions. Mafic and ultramafic rocks, such as volcanic basalt, are natural candidates for carbonation, because the magnesium and iron silicate minerals in these rocks react with brines of dissolved carbon dioxide to form carbonate minerals. By trapping carbon dioxide (CO 2 ) underground as a constituent of solid rock, carbonation of natural basalt formations would be a secure method of sequestering CO 2 captured at power plants in efforts to mitigate climate change. Geochemical laboratory experiments at Yale, carried out in a batch reactor at 200°C and 150 bar (15 MPa), studied carbonation of the olivine mineral forsterite (Mg 2 SiO 4 ) reacting with CO 2 brines in the form of sodium bicarbonate (NaHCO 3 ) solutions. The main carbonation product in these reactions is the carbonate mineral magnesite (MgCO 3 ). A series of 32 runs varied the reaction time, the reactive surface area of olivine grains and powders, the concentration of the reacting fluid, and the starting ratio of fluid to olivine mass. These experiments were the first to study the rate of olivine carbonation under passive conditions approaching equilibrium. The results show that, in a simple batch reaction, olivine carbonation is fastest during the first 24 hours and then slows significantly and even reverses. A natural measure of the extent of carbonation is a quantity called the carbonation fraction, which compares the amount of carbon removed from solution, during a run, to the maximum amount that could have been removed if the olivine initially present had fully dissolved and the cations released had subsequently precipitated in carbonate minerals. The carbonation fractions observed in batch experiments with olivine grains and powders varied significantly, from less than 0.01 (1%) to more than 0.5 (50%). Over time, the carbonation fractions reached an upper limit after about 24 to 72 hours of reaction, then stayed constant or decreased. The peak Final Scientific/Technical Report DE-FE0004275 | Mineral Carbonation | 4 coincided with the appearance of secondary magnesium-bearing silicate minerals, whose formation competes for magnesium ions in solution and can even promote conditions that dissolve magnesite. The highest carbonation fractions resulted from experiments with low ratios of concentrated solution to olivine, during which amorphous silica spheres or meshes formed, instead of secondary silicate minerals. The highest carbonation fractions appear to result from competing effects. Precipitation of silica layers on olivine reduces the reactive surface area and, thus, the rate of olivine dissolution (which ultimately limits the carbonation rate), but these same silica layers can also inhibit the formation of secondary silicate minerals that consume magnesite formed in earlier stages of carbonation. Simulation of these experiments with simple geochemical models using the software program EQ3/6 reproduces the general trends observed—especially the results for the carbonation fraction in short-run experiments. Although further experimentation and better models are needed, this study nevertheless provides a framework for understanding the optimal conditions for sequestering carbon dioxide by reacting CO 2 -bearing fluids with rocks containing olivine minerals. A series of experiments at the Rock Physics Laboratory at the University of Maryland studied the carbonation process during deformation of thermally cracked olivine-rich rock samples (dunite) saturated with CO 2 brines of varying compositions. A goal of these geomechanical experiments was to see if flow and deformation processes, which accompany natural carbonation reactions in underground settings, work to enhance or inhibit the reactions. The experiments involved hydrostatic compaction, followed by deformation at a constant rate of strain. Sample permeability was monitored during the reactions. Comparison of the samples’ volume changes to their axial strains (shortening) during deformation indicates that samples reacted with CO 2 -saturated brines accommodate more axial compaction, before the onset of dilation (a swelling that precedes rock failure), than samples reacted with distilled water. Analyses of the reacted samples with scanning electron microscope (SEM) images indicate, first, that dissolution of olivine occurring in the initial stages of carbonation can provide pathways to fluid flow that sustain the reaction, and, second, that carbonate minerals precipitated along existing fractures in the rocks may serve as asperities, or roughness on a crack’s surface that restricts its closure. Final Scientific/Technical Report DE-FE0004275 | Mineral Carbonation | 5 In a related study undertaken by one of the principal investigators as a spin-off of the main project, a simple model of (magnesite) crystal growth in the pore space of basalts undergoing carbonation was developed. The model suggests that, under a carefully controlled program of CO 2 injection, carbonate mineral growth can harden the rock formation against earthquakes that might otherwise be induced by the injection of large fluid volumes (Yarushina and Bercovici, 2013). The overall conclusion of the research project is that mineral carbonation of underground mafic and ultramafic rock formations is a viable candidate for long-term sequestration of man-made carbon dioxide. No results obtained during the project indicate that the method is inherently intractable in its implementation; moreover, enormous volumes of basalt near Earth’s surface are candidate locations for large-scale injection programs. The geochemical experiments do indicate, however, that there will be significant engineering challenges in maintaining high rates of carbonation, by delaying the onset of chemical conditions that promote formation of secondary silicate minerals and, therefore, slow down, or even reverse, the carbonation process. It remains an open question as to whether carbonation processes can be sustained for many years in an engineered system operating on a large scale—a scale capable of accommodating millions of tons of CO 2 annually. The development of realistic theoretical models that can systematically describe the combined effects of reactive flow, precipitation and geomechanical deformation is a major barrier to further understanding of the practical viability of mineral carbonation as large-scale method of carbon sequestration.

58 GEOSCIENCES↗

Evaluation of the U.S. Department of Energy Challenge Home Program Certification of Production Builders - Chicago, IL and Devens, MA

TO4 Task 3.1 - K Hovnanian Chicago, IL DOE Challenge Home Program Certified Home Constructed and Verified Specifications DOE Challenge Home Building envelope Ceiling R-49 blown fiberglass, Grade I Walls 2x4 framing @ 16 o.c. with R-13 fiberglass batts, Grade I and 1"" R-5 extruded polystyrene (XPS) insulating sheathing Frame Floors R-38 blown fiberglass, Grade I Basement Walls R-19 fiberglass batts draped full height, Grade I Basement Slab uninsulated Windows Above Grade: ENERGY STAR certified, U=0.29, SHGC=0.28 Basement: Non ENERGY STAR certified, U=0.29, SHGC=0.24 Infiltration 2 ACH 50 Mechanical systems Heat 95% AFUE sealed combustion natural gas furnace in conditioned space Goodman GMH950703BXAF Cooling 13 SEER split system Goodman GSX130301BC DHW AO Smith Vertex 100 0.96 EF natural gas tank water heater in 2nd floor utility closet Hot Water Distribution Redesigned trunk and branch Compliant with EPA WaterSense Efficient Distribution Requirements Ducts Located 100% in conditioned space via floor joists leak free to outside (5% or less) Ventilation Central Fan Integrated Supply (CFIS) ventilation with 6"" insulated outside air duct Fan Controller: Air Cycler FRV, with 6"" motorized damper 50 CFM outside air flow, 33% duty cycle (10 minutes on, 20 minutes off); ASHRAE 62.2-2010 compliance via an exhaust fan - Panasonic FV-08VQ5 WhisperCeiling Rerturn Pathways Active Return at Master Bedroom Transfer Grilles in Secondary Bedrooms Appliances, Lighting, MELs Lights 80% ENERGY STAR certified CFL Appliances ENERGY STAR certified refrigerator, dishwasher, and clothes washer; Natural gas range/oven and clothes dryer" STRUCTURE - Test House Lot 145 - 2013 DOE Challenge Test House Task 3.1 Bolingbrook, IL 60490 House is constructed and is DOE Challenge Verified by Don Nelson, a local rater. The purpose of this project was to evaluate integrated packages of advanced measures in individual test homes to assess their performance with respect to Building America Program goals, specifically compliance with the DOE Challenge Home Program. To that end, Building Science Corporation (BSC) consulted on the construction of five test houses by three cold climate production builders in three separate U.S. cities. (1) K. Hovnanian Homes, Chicago, Illinois (2) David Weekley Homes, Denver, Colorado (3) Transformations, Inc., Devens, Massachusetts. Overall, the builders have concluded that the energy related upgrades (either through the prescriptive or performance path) represent reasonable upgrades. The builders commented that while not every improvement in specification was cost effective (as in a reasonable payback period), many were improvements that could improve the marketability of the homes and serve to attract more energy efficiency discerning prospective homeowners. However, the builders did express reservations about the associated checklists and added certifications. An increase in administrative time was observed with all builders. The checklists and certifications also inherently increase cost due to: (1) Adding services to the scope of work for various trades, such as HERS Rater and heating, ventilation, and air conditioning contractor. (2) Increased material costs related to the checklists, especially the U.S. Environmental Protection Agency Indoor airPLUS and WaterSense Efficient Hot Water Distribution requirement. Ceiling - 18" cellulose Walls - 12" open cell spray foam in double stud walls Foundation - R-10 under slab, 3 1/2" closed-cell spray foam at walls Windows - Harvey U=0.20, SHGC=0.22 Infiltration - 1.0 sq in per 100 sq ft Heating - Mini split heat pump, 10.6 HSPF, 23 SEER Cooling - Mini split heat pump, 10.6 HSPF, 23 SEER DHW - 0.97 EF instantaneous propane water heater Ventilation - bathroom exhaust fans as basic option, HRV upgrade option Adams Circle Devens MA 01434 Cavite Street Devens, MA 01434

Array↗

A Gene Cluster That Encodes Histone Deacetylase Inhibitors Contributes to Bacterial Persistence and Antibiotic Tolerance in Burkholderia thailandensis

Persister cells are genetically identical variants in a bacterial population that have phenotypically modified their physiology to survive environmental stress. In bacterial pathogens, persisters are able to survive antibiotic treatment and reinfect patients in a frustrating cycle of chronic infection. To better define core persistence mechanisms for therapeutics development, we performed transcriptomics analyses of Burkholderia thailandensis populations enriched for persisters via three methods: flow sorting for low proton motive force, meropenem treatment, and culture aging. Although the three persister-enriched populations generally displayed divergent gene expression profiles that reflect the multimechanistic nature of stress adaptations, there were several common gene pathways activated in two or all three populations. These include polyketide and nonribosomal peptide synthesis, Clp proteases, mobile elements, enzymes involved in lipid metabolism, and ATP binding cassette (ABC) transporter systems. In particular, identification of genes that encode polyketide synthases (PKSs) and fatty acid catabolism factors indicates that generation of secondary metabolites, natural products, and complex lipids could be part of the metabolic program that governs the persistence state. We also found that loss-of-function mutations in the PKS-encoding gene locus BTH_I2366, which plays a role in biosynthesis of histone deacetylase (HDAC) inhibitors, resulted in increased sensitivity to antibiotics targeting DNA replication. Furthermore, treatment of multiple bacterial pathogens with a fatty acid synthesis inhibitor, CP-640186, potentiated the efficacy of meropenem against the persister populations. Altogether, our results suggest that bacterial persisters may exhibit an outwardly dormant physiology but maintain active metabolic processes that are required to maintain persistence.

59 BASIC BIOLOGICAL SCIENCES↗

Data for Climate vs Energy Security: Quantifying the Trade-offs of BECCS Deployment and Overcoming Opportunity Costs on Set-Aside Land

Bioenergy with carbon capture and storage (BECCS) sits at the nexus of the climate and energy security. We evaluated trade-offs between scenarios that support climate stabilization (negative emissions and net climate benefit) or energy security (ethanol production). Our spatially explicit model indicates that the foregone climate benefit from abandoned cropland (opportunity cost) increased carbon emissions per unit of energy produced by 14–36%, making geologic carbon capture and storage necessary to achieve negative emissions from any given energy crop. The toll of opportunity costs on the climate benefit of BECCS from set-aside land was offset through the spatial allocation of crops based on their individual biophysical constraints. Dedicated energy crops consistently outperformed mixed grasslands. We estimate that BECCS allocation to land enrolled in the Conservation Reserve Program (CRP) could capture up to 9 Tg C year–1 from the atmosphere, deliver up to 16 Tg CE year–1 in emissions savings, and meet up to 10% of the US energy statutory targets, but contributions varied substantially as the priority shifted from climate stabilization to energy provision. Our results indicate a significant potential to integrate energy security targets into sustainable pathways to climate stabilization but underpin the trade-offs of divergent policy-driven agendas.

Field Data↗

Final Technical Report: Integrated Wellbore Integrity Analysis Program for CO 2 Storage Applications

Exposure to CO 2 in the subsurface is a concern for wellbore integrity at CO 2 storage sites. This project completed a review of 1,500 wells, field survey of 83 wells, and detailed wellhead testing on 23 wells at three CO 2 field sites. The field testing results did not show significant well defects. Well construction and/or cement carbonation sealing may have contributed to well integrity. Geochemical analysis suggests subsurface conditions at the field sites were suitable for cement sealing of gas migration pathways via calcium carbonate precipitation. Results support effective management of CO 2 storage applications in areas with many legacy oil and gas wells.

58 GEOSCIENCES↗

The Reactivity and Structural Dynamics of Supported Metal Nanoclusters Using Electron Microscopy, in-situ X-Ray Spectroscopy, Electronic Structure Theories, and Molecular Dynamics Simulations

This research will provide new methods to determine the structures and compositions of heterogeneous catalysts as they exist in reaction conditions. The new tools will make it possible to understand how extremely small material structures—ones in a size range spanning from single atoms to larger polyatomic clusters—make it possible to carry out highly selective chemical transformations required to synthesize useful materials as well as for efficient energy production and utilization. The tools will make it possible to see how the atomic structures of catalytic materials evolve over time under the conditions of their use, and in this way provide understandings to guide the design of new energy-efficient catalysts. The work will make it possible to answer long standing questions that include the following. How does catalyst structure help guide molecules along specific reaction pathways? What are the important intermediates involved in these transformations? How do the structures and reactivity of catalytic materials, as well as the chemistry of their interfaces, vary with reaction conditions? Is it possible to develop new catalytic materials using new knowledge of the active structures and reaction mechanisms? The work will provide heretofore unavailable experimental tools that can be applied in advanced programs of research addressing such questions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Corrosion Testing Of Additively Manufactured Stainless Steel 316H In Molten Salt Environments

The development of a new ASTM standard for evaluating the corrosion resistance of additive manufactured (AM) stainless steel (SS) 316H in chloride molten salts is critical for the use of these materials in extreme environments such as molten salt reactors (MSRs). This report pertains to a work package of the Advaned Materials and Manufacturing Technologies (AMMT) developing a systematic methodology to link changes in AM fabrication parameters, namely surface finishing, porosity, microstructure, and chemical heterogeneity, to corrosion performance in NaCl-MgCl2 salt, a proposed secondary coolant for MSRs. During Fiscal Year 2024, Idaho National Laboratory investigators in the AMMT program, utilized SS316H bars, fabricated with laser bed powder fusion at Los Alamos National Laboratory, to establish and optimize the workflow for evaluating these process-to-performance relationships. Standard practices for specimen preparation were established using these specimens, with particular focus on descaling and sectioning methods that align with ASTM guidelines. A comprehensive experimental design for static corrosion testing was developed, with pre- and post-exposure analysis utilizing optical microscopy and scanning electron microscopy. So far standard descaling techniques were optimized, one static corrosion test was conducted on the LANL AM SS316H specimens, and pre- and post-corrosion practices were established. In addition, the work package yielded a review paper on corrosion testing gaps for AM materials in nuclear applications and submitted a proposal for a rapid-turnaround experiment to the Nuclear Science User Facilities Program to investigate the combined effects of proton irradiation and corrosion on AM SS316H. This work package establishes a foundation for evaluating processing-to-performance relationships for AM SS316H in harsh conditions, contributing to the safe and efficient design of components for next-generation nuclear reactors. The creation of a standardized methodology and the generation of relevant publications and future research pathways represent significant strides towards integrating AM materials into critical applications where corrosion resistance is paramount.

36 MATERIALS SCIENCE↗

Natural and Engineered Features Supporting Environmental Performance of Idaho National Laboratory's Remote-Handled Low-Level Waste Disposal Facility - 19436

The Idaho National Laboratory's (INL's) Remote-Handled Low-Level Waste (RH LLW) Disposal Facility has been designed and constructed to receive waste generated at the INL site in support of the US DOE Office of Nuclear Energy (NE) and Naval Reactors (NR) missions. The facility has been designed to receive legacy RH LLW currently in storage at INL facilities and new waste generated by nuclear research programs. RH LLW to be received at the facility is solid waste consisting of surface contaminated materials; ion exchange resins used to purify cooling and canal water; and activated metal components generated during reactor core change outs and Naval spent fuel management; and nuclear R and D. Disposal of INL's RH LLW poses unique disposal challenges due to high radiation levels (contact rates up to 600 Sv/hr [60,000 Rem/hr]) that require remote handling and adequate shielding for transportation and disposal. The facility has been designed to meet the requirements of DOE Order 435.1, Radioactive Waste Management, including the all-pathways dose, air pathway dose, inadvertent intruder doses, and radon emissions limits. This paper presents an overview of natural and engineered design features that support the safety case and enhance the environmental performance of the facility. These features include location selection, use of reinforced pre-cast concrete vaults; a robust hydraulic drainage system; use of steel waste canisters for waste disposal; the facility monitoring system; facility layout; and crediting waste forms. The facility performance assessment (PA) developed to meet the requirements of DOE Order 435.1, credits each of these protective features. Releases from waste forms disposed of at this facility are limited by corrosion of the steel waste canisters which will ultimately allow contact with infiltrating water followed by transport of radionuclides from the vault system. The steel waste canisters were credited for their ability to limit water contact with the waste based on the demonstrated ability of the reinforced pre-caste concrete vaults to provide long-term structural protection of the steel waste canisters. Verification of hydraulic and concrete performance was conducted through laboratory data, field infiltration tests supported by a robust monitoring system, and numerical modeling. Releases into the vault system from activated metals are based on site-specific corrosion data. Radionuclide transport from the vault system from all waste forms is based on site-specific climatological, hydrologic, and stratigraphic data. At INL, the groundwater pathway historically and appropriately has received the most attention. By crediting aspects of the natural system, the engineered vault system, and the waste, estimated radiologic doses via the groundwater pathway are minimal. Air pathway doses were reduced by differentially crediting corrosion of aluminum and stainless steel activated metals resulting in the pathway being screened out of the PA. Groundwater and inadvertent intruder doses were reduced through selective facility layout. This paper provides an overview of the system-wide protective features incorporated into the facility design along with an extensive reference list to supporting technical papers and analyses that provide data and interpretation. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Integration of Advanced Probabilistic Analysis Techniques with Multi-Physics Models

An integrated simulation platform that couples probabilistic analysis-based tools with model-based simulation tools can provide valuable insights for reactive and proactive responses to plant operating conditions. The objective of this work is to demonstrate the benefits of a partial implementation of the Small Modular Reactor (SMR) Probabilistic Risk Assessment (PRA) Detailed Framework Specification through the coupling of advanced PRA capabilities and accurate multi-physics plant models. Coupling a probabilistic model with a multi-physics model will aid in design, operations, and safety by providing a more accurate understanding of plant behavior. This represents the first attempt at actually integrating these two types of analyses for a control system used for operations, on a faster than real-time basis. This report documents the development of the basic communication capability to exchange data with the probabilistic model using Reliability Workbench (RWB) and the multi-physics model using Dymola. The communication pathways from injecting a fault (i.e., failing a component) to the probabilistic and multi-physics models were successfully completed. This first version was tested with prototypic models represented in both RWB and Modelica. First, a simple event tree/fault tree (ET/FT) model was created to develop the software code to implement the communication capabilities between the dynamic-link library (dll) and RWB. A program, written in C#, successfully communicates faults to the probabilistic model through the dll. A systems model of the Advanced Liquid-Metal Reactor–Power Reactor Inherently Safe Module (ALMR-PRISM) design developed under another DOE project was upgraded using Dymola to include proper interfaces to allow data exchange with the control application (ConApp). A program, written in C+, successfully communicates faults to the multi-physics model. The results of the example simulation were successfully plotted.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Direct Current as an Integrating Platform for ZNE Buildings with EVs and Storage: DC Direct Systems – A Bridge to a Low Carbon Future?

Cost effective zero net energy (ZNE) schemes exist for many types of residential and commercial buildings. Yet, today’s alternating current (AC) based ZNE designs may be as much as 10% to 20% less efficient, more costly, and more complicated than a design based on direct current (DC) technologies. An increasing number of research organizations and manufacturers are just starting the process of developing products and conducting research and development (R&D) efforts. These early R&D efforts indicate that the use of DC technologies may deliver many energy and non-energy benefits relative to AC-based typologies. DC ZNE schemes may provide for an ideal integrating platform for natively DC-based onsite generation, storage, electric vehicle (EV) charging and end-use loads. Emerging empirical data suggest that DC end-use appliances are more efficient, simpler, more durable, and lower cost. DC technologies appear to provide ratepayers a lower cost pathway to achieve resilient ZNE buildings, and simultaneously yield a plethora of benefits. This paper draws from the current research effort entitled "Direct Current as an Integrating and Enabling Platform," co-led by the Lawrence Berkeley National Laboratory (LBNL), the California Institute for Energy and the Environment (CIEE), the Electric Power Research Institute (EPRI) and funded under the California Energy Commission’s Energy Program Investment Charge (CEC EPIC). The first phase of this EPIC research is focused on assembling and summarizing known global performance information on DC and DC-AC hybrid end-use appliances and power systems. This paper summarizes the information and insights gained from this research effort.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Dissociative Chemisorption and Oxidation of H 2 on the Stoichiometric IrO 2 (110) Surface

In this work, we investigated the dissociative chemisorption and oxidation of H 2 and D 2 on the stoichiometric IrO 2 (110) surface (“s-IrO 2 (110)”) using temperature programmed reaction spectroscopy (TPRS) and density functional theory (DFT) calculations. We find that the dissociative chemisorption of hydrogen occurs efficiently on s-IrO 2 (110) during adsorption at 90 K, with ~90% of the dissociated H 2 oxidizing to H 2 O during TPRS and evolving in a broad feature between 400 and 800 K. We also observe small quantities of H 2 desorbing in TPRS peaks at 200 K and 530 K, and show that these peaks arise from the desorption of molecularly-adsorbed H 2 and the recombination of atomic hydrogen, respectively. Our results demonstrate that H 2 dissociation on s-IrO 2 (110) occurs by a precursor-mediated mechanism wherein H 2 molecules adsorb strongly on coordinatively-unsaturated Ir atoms (Ircus) and the resulting σ-complexes then serve as precursors for H 2 bond cleavage. Our DFT calculations predict that H 2 adsorbs strongly on an atop-Ircus site, and that the H 2 complex can dissociate by a facile pathway involving H-transfer to a neighboring bridging O atom (Obr) to produce an H-Ircus/HObr pair. For this pathway, we predict that the energy barrier for dissociation is ~65 kJ/mol lower than the binding energy of the adsorbed H 2 complex. We also find that the total hydrogen uptake on s-IrO 2 (110) saturates at an H 2 coverage of ~0.65 ML during adsorption at 90 K, and present evidence that this limited uptake results from a strong influence of HObr groups on H 2 sigma-complex formation. Finally, we used DFT to examine pathways for H 2 O formation on s-IrO 2 (110) and find that steps leading directly to H 2 O formation are energetically demanding and likely determine the overall rate of H 2 oxidation on s-IrO 2 (110).

Dissociative Chemisorption↗

1‐Formyl‐7‐hydroxy‐6,7‐dihydro‐5 H ‐pyrrolizine (9‐CHO‐DHP) ‐ A Biologically Proximate Pyrrolic Metabolite of Carcinogenic Pyrrolizidine Alkaloids

Pyrrolizidine alkaloids (PAs) are phytochemical constituents of more than 6000 plant species worldwide; approximately half of the PAs are hepatotoxic, genotoxic, and carcinogenic. Because of their wide exposure and carcinogenicity, the International Programme on Chemical Safety (IPCS) concluded that PAs are a threat to human health and safety. We recently determined that the metabolic activation pathway of PA‐induced liver tumor initiation is mediated by a set of four (±)‐6,7‐dihydro‐7‐hydroxy‐1‐hydroxymethyl‐5H‐pyrrolizine (DHP)‐derived DNA adducts, and proposed that these DHP‐DNA adducts are potential biomarkers of PA exposure and liver tumor initiation. To validate the generality of this metabolic activation pathway and DHP‐DNA adducts as biomarkers, it is important to identify the spectrum of reactive metabolites associated with this metabolic activation pathway. Segall et al. ( Drug Metab. Disposit. , 12, 68–71, 1984) reported that 1‐formyl‐7‐hydroxy‐6,7‐dihydro‐5 H ‐pyrrolizine (9‐CHO‐DHP) is a metabolite formed from the mouse liver microsomal metabolism of senecionine. In this present study, we examined the metabolism of six hepatocarcinogenic PAs (riddelliine, senecionine, monocrotaline, senkirkine, intermedine, and heliotrine) and one non‐carcinogenic PA (platphylline) by human, rat, and mouse liver microsomes. 9‐CHO‐DHP was found as a common metabolite from the metabolism of the six hepatotoxic PAs, but not from platphylline. Incubation of 9‐CHO‐DHP in HepG2 cells and A549 cells resulted in the formation of the same set of DHP‐DNA adducts, as assessed by both LC/MS SRM mode and selected ion monitoring analyses through comparison to synthetic standards. In the incubation medium of HepG2 cells, both DHP and 7‐cysteine‐DHP were identified. These metabolites have previously shown to be capable of binding to cellular DNA to produce DHP‐DNA adducts. Thus, when incubated with HepG2 cells, 9‐CHO‐DHP was metabolized to the reactive metabolites DHP and 7‐cysteine‐DHP, metabolites associated with the DHP‐DNA adduct formation. These results indicate that 9‐CHO‐DHP is a DNA proximate metabolite of hepatotoxic PAs and further support the generality of this metabolic activation pathway mediated by the formation of these DHP‐DNA adducts. [This abstract is not an official U.S. Food and Drug Administration (FDA) guidance or policy statement. No offcial support or endorsement by the U.S. FDA is intended or should be inferred. The authors declare no competing financial interest.] Support or Funding Information This research was supported in part by appointment (X.H.) to the Postgraduate Research Program at the NCTR administered by the Oak Ridge Institute for Science and Education through an interagency agreement between the U.S. Department of Energy and the FDA. This abstract is from the Experimental Biology 2018 Meeting. There is no full text article associated with this abstract published in The FASEB Journal .

Xia, Qingsu↗

Integrated geological, economic, and risk assessment of underground hydrogen storage

Underground hydrogen storage (UHS) is a promising option to buffer variable renewable power and support the hydrogen economy. Yet this technology is early-stage, and key uncertainties remain about how coupled processes such as geochemical and geomechanical impacts affect long-term storage security. In this paper, we seek to integrate the results from a large, multi-scale research program to quantify core feasibility metrics and situate these studies within ongoing efforts. Through this work, we evaluate hydrogen recoverability during storage by assessing diffusive losses, losses to geochemical interactions and their subsequent impact on geomechanical properties, and losses to residual saturation during injection and withdrawal. Molecular and laboratory studies show that lithologic heterogeneity, pore geometry, and mineral surface chemistry govern hydrogen–rock interactions, controlling loss pathways. High-pressure coreflooding is used to estimate relative permeabilities and measure parameters needed for reservoir-scale sensitivity analyses. These core-scale experiments found early hydrogen breakthrough at low saturations driven by capillary and viscous fingering, which limits pore-space utilization at early times, while repeated injection and withdrawal cycles improve deliverability over time. Technoeconomic factors and purity requirements for end uses are also considered as part of our comprehensive feasibility analysis. Finally, we underscore the importance of geophysical monitoring and tailored injection strategies to maintain integrity and efficiency. Together, these results provide a quantitative foundation for safe, scalable deployment of UHS and highlight priorities for future integrated studies.

08 HYDROGEN↗

Catalytic resonance theory: Circumfluence of programmable catalytic loops

Chemical reactions on heterogeneous catalyst surfaces exhibit complex networks of elementary reactions with multiple pathways to fluid phase products, sometimes leading to surface reaction loops consisting of a closed cycle reaction pathway. While conventional catalysts at steady state exhibit zero net flux in either direction around a catalytic loop, the loop turnover frequency of three-species surface loops was evaluated in this work via microkinetic modeling to assess the reaction loop behavior resulting from a catalytic surface oscillating between two or more surface energy states. For dynamic heterogeneous catalysts undergoing applied oscillations of surface energy (i.e., programs), surface reaction loops of three species were shown to exhibit non-zero net flow of molecules around the loop, with the extent of loop turnover frequency varying with the applied frequency and amplitude of a sinusoidal or square wave oscillation. Alternatively, some dynamic surface reactions exhibited oscillations only between two surface species or resulted in surfaces covered by a single species at all times. Here, more complex behavior was observed for dynamic surface programs of three distinct electronic states, with the temporal order of applied states controlling the direction of flow of molecules within a three-molecule surface loop. Catalytic loops have the potential to limit overall catalytic reaction rates and use energy in programmable catalysts, while some applications could purposely impose non-zero loop turnover frequency for improved surface reaction control.

Catalysis↗