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DOE OSTI2015

Synergistic Effect of Nitrogen in Cobalt Nitride and Nitrogen-Doped Hollow Carbon Spheres for Oxygen Reduction Reaction

The need for inexpensive and high-activity oxygen reduction reaction (ORR) electrocatalysts has attracted considerable research interest over the past years. Here we report a novel hybrid that contains cobalt nitride/nitrogen-rich hollow carbon spheres (CoxN/NHCS) as a high-performance catalyst for ORR. The CoxN nanoparticles were uniformly dispersed and confined in the hollow NHCS shell. The performance of the resulting CoxN/NHCS hybrid was comparable with that of a commercial Pt/C at the same catalyst loading toward ORR, but the mass activity of the former was 5.7 times better than that of the latter. The nitrogen in both CoxN and NHCS, especially CoxN, could weaken the adsorption of reaction intermediates (O and OOH), which follows the favourable reaction pathway on CoxN/NHCS according to the DFT-calculated Gibbs free energy diagrams. Our results demonstrated a new strategy for designing and developing inexpensive, non-precious metal electrocatalysts for next-generation fuels. The authors acknowledge the financial support from the National Basic Research Program (973 program, No. 2013CB733501) and the National Natural Science Foundation of China (No. 21306169, 21101137, 21136001, 21176221 and 91334013). Dr. D. Mei is supported by the US Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated for DOE by Battelle. Computing time was granted by the grand challenge of computational catalysis of the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL). EMSL is a national scientific user facility located at Pacific Northwest National Laboratory (PNNL) and sponsored by DOE’s Office of Biological and Environmental Research.

cobalt nitride↗

DOE OSTI2017

Integrating biomass quality variability in stochastic supply chain modeling and optimization for large-scale biofuel production

The production of biofuels using second-generation feedstocks has been recognized as an important alternative source of sustainable energy and its demand is expected to increase due to regulations such as the Renewable Fuel Standard. However, the pathway to biofuel industry maturity faces unique, unaddressed challenges. Here, to address this challenges, this article presents an optimization model which quantifies and controls the impact of biomass quality variability on supply chain related decisions and technology selection. We propose a two-stage stochastic programming model and associated efficient solution procedures for solving large-scale problems to (1) better represent the random nature of the biomass quality (defined by moisture and ash contents) in supply chain modeling, and (2) assess the impact of these uncertainties on the supply chain design and planning. The proposed model is then applied to a case study in the state of Tennessee. Results show that high moisture and ash contents negatively impact the unit delivery cost since poor biomass quality requires the addition of quality control activities. Experimental results indicate that supply chain cost could increase as much as 27%–31% when biomass quality is poor. We assess the impact of the biomass quality on the topological supply chain. Our case study indicates that biomass quality impacts supply chain costs; thus, it is important to consider the impact of biomass quality in supply chain design and management decisions.

09 BIOMASS FUELS↗

DOE OSTI2017

Thermal-Hydraulic Results for the Boiling Water Reactor Dry Cask Simulator.

The thermal performance of commercial nuclear spent fuel dry storage casks is evaluated through detailed numerical analysis. These modeling efforts are completed by the vendor to demonstrate performance and regulatory compliance. The calculations are then independently verified by the Nuclear Regulatory Commission (NRC). Carefully measured data sets generated from testing of full sized casks or smaller cask analogs are widely recognized as vital for validating these models. Recent advances in dry storage cask designs have significantly increased the maximum thermal load allowed in a cask in part by increasing the efficiency of internal conduction pathways and by increasing the internal convection through greater canister helium pressure. These same canistered cask systems rely on ventilation between the canister and the overpack to convect heat away from the canister to the environment for both aboveground and belowground configurations. While several testing programs have been previously conducted, these earlier validation attempts did not capture the effects of elevated helium pressures or accurately portray the external convection of aboveground and belowground canistered dry cask systems. The purpose of this investigation was to produce validation-quality data that can be used to test the validity of the modeling presently used to determine cladding temperatures in modern vertical dry casks. These cladding temperatures are critical to evaluate cladding integrity throughout the storage cycle. To produce these data sets under well-controlled boundary conditions, the dry cask simulator (DCS) was built to study the thermal-hydraulic response of fuel under a variety of heat loads, internal vessel pressures, and external configurations. An existing electrically heated but otherwise prototypic BWR Incoloy-clad test assembly was deployed inside of a representative storage basket and cylindrical pressure vessel that represents a vertical canister system. The symmetric single assembly geometry with well-controlled boundary conditions simplified interpretation of results. Two different arrangements of ducting were used to mimic conditions for aboveground and belowground storage configurations for vertical, dry cask systems with canisters. Transverse and axial temperature profiles were measured throughout the test assembly. The induced air mass flow rate was measured for both the aboveground and belowground configurations. In addition, the impact of cross-wind conditions on the belowground configuration was quantified. Over 40 unique data sets were collected and analyzed for these efforts. Fourteen data sets for the aboveground configuration were recorded for powers and internal pressures ranging from 0.5 to 5.0 kW and 0.3 to 800 kPa absolute, respectively. Similarly, fourteen data sets were logged for the belowground configuration starting at ambient conditions and concluding with thermal-hydraulic steady state. Over thirteen tests were conducted using a custom-built wind machine. The results documented in this report highlight a small, but representative, subset of the available data from this test series. This addition to the dry cask experimental database signifies a substantial addition of first-of-a-kind, high-fidelity transient and steady-state thermal-hydraulic data sets suitable for CFD model validation.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2026

Detecting and Characterizing Fracture Zones Using a Convolutional Neural Network

This project directly supports the Geothermal Technologies Office (GTO) objectives outlined in the Multi-Year Program Plan (MYPP) by advancing two key research areas: “Exploration and Characterization” and “Data, Modeling, and Analysis.” This project has successfully demonstrated a pre-drilling ability to image and characterize the distribution and connectivity of subsurface faults and fractures, key parameters for identifying permeable pathways that enable geothermal fluids to circulate and produce energy. Specifically, we developed and implemented innovative machine learning methodologies to enhance geothermal exploration. Large-scale faults were detected using a Convolutional Neural Network (CNN), while small-scale fractures were characterized using a novel Double-Beam Neural Network (DBNN). These tools have proven both technically effective and cost-efficient by reducing reliance on expensive exploratory drilling. Through collaboration with our geothermal industry partner, this research has significantly advanced techniques for identifying hidden geothermal systems and extending the productive lifespan of existing geothermal fields. We applied our methods to two geothermal fields—Soda Lake (Nevada) and Lightning Dock (New Mexico)—to identify shallow steam-charged fracture zones and characterize deep faults at depths of 1.5-2 km. The steam zone identified at the Soda Lake geothermal field showed excellent agreement with prior drilling data, validating the effectiveness of our approaches. In addition, the analysis revealed three new prospective drilling targets for further development and verification. The outcomes of this project improve our scientific understanding of geothermal reservoir behavior, enhance exploration efficiency, extend the economic life of existing geothermal plants. Ultimately, these advancements contribute to GTO’s goal of achieving more sustainable, affordable, and data-driven geothermal energy development across the United States.

15 GEOTHERMAL ENERGY↗

NASA NTRS1986

Effect of inhibitors of polyamine biosynthesis on gibberellin-induced internode growth in light-grown dwarf peas

When gibberellic acid (GA3) is sprayed on 9-day-old light-brown dwarf Progress pea (Pisum sativum) seedlings, arginine decarboxylase (ADC; EC 4.1.1.9) activity increases within 3 h and peaks at about 9 h after GA3 application. This is followed by a second lower peak at about 30 h; both peaks were higher than the corresponding peaks in the controls. In contrast, no appreciable effect of GA3 on internode length was observed until about 12 h, after which time a dramatic increase in growth rate occurred and persisted for about 12 h. Specific (DL-alpha-difluoromethylarginine) and non-specific (D-arginine and L-canavanine) inhibitors of ADC strongly inhibited ADC activity and to a lesser extent internode growth. The inhibition was reversed only slightly by the addition of polyamines. Actinomycin D and cycloheximide inhibited the rise in ADC activity induced by GA3. The half-life of the enzyme was increased by GA3 treatment. The results suggest that part of the GA3-induced increase in internode growth may result from enhanced polyamine biosynthesis through the ADC pathway. Furthermore, the GA3 induced increase in ADC activity probably requires de novo synthesis of both RNA and protein.

NASA Program Space Biology↗

NASA NTRS1990

A porous stainless steel membrane system for extraterrestrial crop production

A system was developed in which nutrient flow to plant roots is controlled by a thin (0.98 or 1.18 mm) porous (0.2 or 0.5 microns) stainless steel sheet membrane. The flow of nutrient solution through the membrane is controlled by adjusting the relative negative pressure on the nutrient solution side of the membrane. Thus, the nutrient solution is contained by the membrane and cannot escape from the compartment even under microgravity conditions if the appropriate pressure gradient across the membrane is maintained. Plant roots grow directly on the top surface of the membrane and pull the nutrient solution through this membrane interface. The volume of nutrient solution required by this system for plant growth is relatively small, since the plenum, which contains the nutrient solution in contact with the membrane, needs only to be of sufficient size to provide for uniform flow to all parts of the membrane. Solution not passing through the membrane to the root zone is recirculated through a reservoir where pH and nutrient levels are controlled. The size of the solution reservoir depends on the sophistication of the replenishment system. The roots on the surface of the membrane are covered with a polyethylene film (white on top, black on bottom) to maintain a high relative humidity and also limit light to prevent algal growth. Seeds are sown directly on the stainless steel membrane under the holes in the polyethylene film that allow a pathway for the shoots.

NASA Discipline Number 61-20↗

DOE OSTI2016

Description of a Dry Cask Simulator for Measuring Internal and External Thermal-Hydraulic Performance

The thermal performance of a commercial nuclear spent fuel dry storage cask is evaluated through detailed analytical modeling. These modeling efforts are performed by the vendor to demonstrate the performance as well as regulatory compliance and are independently verified by the Nuclear Regulatory Commission (NRC). The majority of commercial dry storage casks in use today are aboveground. Cooling of the assemblies located inside the sealed canister is achieved by air flowing in the bottom of the cask and exiting out the top. Carefully measured data sets generated from testing of full sized casks or smaller cask analogs are widely recognized as vital for validating design and performance models. Numerous studies have been previously conducted. Recent advances in dry storage cask designs have significantly increased the maximum thermal load allowed in a cask in part by increasing the efficiency of internal conduction pathways and by increasing the internal convection through greater canister helium pressure. These vertical, canistered cask systems rely on ventilation between the canister and the overpack to convect heat away from the canister to the environment for both above and belowground configurations. While several testing programs have been previously conducted, these earlier validation attempts did not capture the effects of elevated helium pressures or accurately portray the external convection of aboveground and belowground canistered dry cask systems. Thus the enhanced performance of modern dry storage casks cannot be fully validated using previous studies. The purpose of the investigation described in this report is to produce data sets for the validation of assumptions associated with the thermal-hydraulic simulation of modern dry cask storage systems. Of particular interest are the steady-state cladding temperatures and the effect of elevated helium pressures in sealed canisters in both above and belowground designs. An existing electrically heated but otherwise prototypic BWR Incoloy-clad test assembly will be deployed inside of a representative storage basket and cylindrical pressure vessel that will represent the canister. The arrangement of a single assembly with well-controlled boundary conditions should simplify interpretation of results. Various arrangements of outer concentric ducting will be used to mimic conditions for above and belowground storage configurations of vertical, dry cask systems with canisters. Radial and axial temperature profiles will be measured for a wide range of decay power and helium cask pressures. As of this writing, the apparatus is currently under construction at Sandia National Laboratories in Albuquerque, NM and is expected to be operational starting in April 2016. Pre-test CFD calculations have been performed using best available information. These calculations are being used to assist in test design but will need to be validated and potentially reevaluated. The planned testing will be adjusted to reflect as-built conditions and measured system limitations. Dimensional analyses indicate that the anticipated ranges of relevant dimensionless groups (Reynolds, Modified Rayleigh, and Nusselt numbers) bracket or closely approach prototypic values for both the aboveground and belowground configurations. While designed to match prototypic values, the expected test matrix will include values that exceed currently acceptable values for decay heat, internal helium pressure, and peak cladding temperatures in order to gain more insight into the underlying behavior of the system. (authors)

42 ENGINEERING↗

DOE OSTI2017

Thermal-Hydraulic Results for the Aboveground Configuration of a Dry Cask Simulator

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2022

Computational Tools and Workflows for Quantitative Risk Assessment and Decision Support for Geologic Carbon Storage Sites: Progress and Insights from the U.S. DOE’s National Risk Assessment Partnership

The 2005 Intergovernmental Panel on Climate Change (IPCC) Special Report on CCS raised the profile of CO2 capture and storage (CCS) as an important technology for reducing greenhouse gas (GHG) emissions. CCS is now recognized as a key component of most climate change mitigation scenarios. Since publication of that report the international research, development, and deployment (RD&D) community has advanced key technical aspects, clarified regulatory requirements, explored value chain and infrastructure solutions, and developed incentive paradigms to enable and promote large-scale deployment of CCS. These efforts have included research to better characterize geologic storage resources, to improve injection performance and storage efficiency, to assess and manage subsurface environmental risks, and to advance monitoring technologies to assure system conformance. These efforts have helped to build confidence in the viability of geologic carbon storage (GCS), but stakeholder concerns about long-term risks and liability associated with GCS remain a hurdle to broad acceptance and large-scale deployment of CCS. Since 2010, the U.S. DOE’s National Risk Assessment Partnership (NRAP) – a research collaboration between five contributing national laboratories – has worked to establish and demonstrate methods and tools to quantify and manage the subsurface environmental risks associated with GCS, amidst uncertainty. This work supports the Office of Fossil Energy and Carbon Management Carbon Transport and Storage Program’s goal of advancing safe and secure commercial-scale GCS deployment. To address the technical challenge of simulating the physical response of the GCS site to large-scale CO2 injection, NRAP has adopted an approach that relies on coupling computationally efficient reduced-order and/or data-driven proxy models of important system components (i.e., storage reservoir, sealing caprock, leakage pathways, intermediate formations, overlying groundwater aquifers, and the atmosphere) in integrated assessment framework. That integrated model of the physical system is complemented with fit-for purpose functionality to support site characterization and risk-related decisions. The recently released NRAP Phase II toolset includes the Open-Source Integrated Assessment Model (NRAP-Open-IAM) for evaluation of trends in leakage risk and potential impact, tools to support monitoring design optimization (Designs for Risk Evaluation and Management – DREAM v3.0 and Passive Seismic Monitoring Tool - PSMT), and tools for state of stress evaluation (State-of-Stress Analysis Tool - SOSAT) and forecasting induced seismicity risk. The NRAP team has also released a pair of reports describing conceptual workflows to incorporate physics-based, quantitative risk assessment into many of the design, planning, operation, and closure decisions for GCS projects. An online catalogue highlights published studies where these tools and methods are demonstrated. In this presentation, the utility of these products to assess risks and address key stakeholder questions will be highlighted through examples, and related insights about the safety and security of geologic carbon storage in qualified storage sites will be discussed. The prospect of rapid, large-scale deployment of GCS technology to aggressively reduce anthropogenic CO2 emissions requires careful consideration of interference between multiple commercial-scale storage projects within a basin. Going forward, NRAP is expanding and adapting site-scale risk quantification tools and methods to enable assessment of risks and inform management decisions for basin-scale deployment. Increasingly, this work will leverage next-generation approaches for surrogate modelling, fast prediction, and advanced visualization enabled by machine learning and artificial intelligence to promote virtual learning, scenario evaluation, and augment risk-based decision making.

quantitative risk assessment, geologic carbon stor↗

DOE OSTI2015

Pathways for Ethanol Dehydrogenation and Dehydration Catalyzed by Ceria (111) and (100) Surfaces

We have performed computations to better understand how surface structure affects selectivity in dehydrogenation and dehydration reactions of alcohols. Ethanol reactions on the (111) and (100) ceria surfaces were studied starting from the dominant surface species, ethoxy. We used DFT (PBE+U) to explore reaction pathways leading to ethylene and acetaldehyde and calculated estimates of rate constants employing transition state theory. To assess pathway contributions, we carried out kinetic analysis. Our results show that intermediate and transition state structures are stabilized on the (100) surface compared to the (111) surface. Formation of acetaldehyde over ethylene is kinetically and thermodynamically preferred on both surfaces. Our results are consistent with temperature programmed surface reaction and steady-state experiments, where acetaldehyde was found as the main product and evidence was presented that ethylene formation at higher temperature originates from changes in adsorbate and surface structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Results for the Aboveground Configuration of the Boiling Water Reactor Dry Cask Simulator

The thermal performance of commercial nuclear spent fuel dry storage casks are evaluated through detailed numerical analysis. These modeling efforts are completed by the vendor to demonstrate performance and regulatory compliance. The calculations are then independently verified by the Nuclear Regulatory Commission (NRC). Carefully measured data sets generated from testing of full sized casks or smaller cask analogs are widely recognized as vital for validating these models. Recent advances in dry storage cask designs have significantly increased the maximum thermal load allowed in a cask in part by increasing the efficiency of internal conduction pathways and also by increasing the internal convection through greater canister helium pressure. These same canistered cask systems rely on ventilation between the canister and the overpack to convect heat away from the canister to the environment for both above and belowground configurations. While several testing programs have been previously conducted, these earlier validation attempts did not capture the effects of elevated helium pressures or accurately portray the external convection of aboveground and belowground canistered dry cask systems. The purpose of the current investigation was to produce data sets that can be used to test the validity of the assumptions associated with the calculations used to determine steady-state cladding temperatures in modern dry casks that utilize elevated helium pressure in the sealed canister in an aboveground configuration. An existing electrically heated but otherwise prototypic BWR Incoloy-clad test assembly was deployed inside of a representative storage basket and cylindrical pressure vessel that represents a vertical canister system. The symmetric single assembly geometry with well-controlled boundary conditions simplifies interpretation of results. The arrangement of ducting was used to mimic conditions for an aboveground storage configuration in a vertical, dry cask systems with canisters. Transverse and axial temperature profiles were measured for a wide range of decay power and helium cask pressures. Of particular interest was the evaluation of the effect of increased helium pressure on peak cladding temperatures (PCTs) for identical thermal loads. All steady state peak temperatures and induced flow rates increased with increasing assembly power. Peak cladding temperatures decreased with increasing internal helium pressure for a given assembly power, indicating increased internal convection. In addition, the location of the PCT moved from near the top of the assembly to ~1/3 the height of the assembly for the highest (8 bar absolute) to the lowest (0 bar absolute) pressure studied, respectively. This shift in PCT location is consistent with the varying contribution of convective heat transfer proportional with of internal helium pressure.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2018

Design and Synthesis of Materials with High Capacities for Hydrogen Physisorption

Slit pore or planar geometries are the optimal morphology for adsorbents. Our initial effort was to explore single layer graphene as the ideal platform for adsorbents. As literature processes for graphene synthesis proved unreliable in generating structures of relevance, we concentrated our efforts on metal functionalization in order to enhance the normally modest 4-6 kJ/mole typical of carbons. The results of interest through this effort are the 32-36 g/l volume densities projected for 100 bar pressure for Cu modified material at 77K. Modest material compression would improve these values to densities comparable to 700 bar compressed gas tanks. Thermal Program Desorption (TPD) results from the same metal modified material showed hydrogen release over two temperature ranges. The initial range is 100 to 190 K from normally physisorbed gas while chemisorbed hydrogen from the Cu surface showed desorption starting at 300 K. This work suggests a pathway toward higher temperature utility based on both physisorption and chemisorption phenomena. Chemisorption was validated by observing isotope exchange with deuterium.

08 HYDROGEN↗

NASA NTRS2010

Digital Microfluidics Sample Analyzer

Three innovations address the needs of the medical world with regard to microfluidic manipulation and testing of physiological samples in ways that can benefit point-of-care needs for patients such as premature infants, for which drawing of blood for continuous tests can be life-threatening in their own right, and for expedited results. A chip with sample injection elements, reservoirs (and waste), droplet formation structures, fluidic pathways, mixing areas, and optical detection sites, was fabricated to test the various components of the microfluidic platform, both individually and in integrated fashion. The droplet control system permits a user to control droplet microactuator system functions, such as droplet operations and detector operations. Also, the programming system allows a user to develop software routines for controlling droplet microactuator system functions, such as droplet operations and detector operations. A chip is incorporated into the system with a controller, a detector, input and output devices, and software. A novel filler fluid formulation is used for the transport of droplets with high protein concentrations. Novel assemblies for detection of photons from an on-chip droplet are present, as well as novel systems for conducting various assays, such as immunoassays and PCR (polymerase chain reaction). The lab-on-a-chip (a.k.a., lab-on-a-printed-circuit board) processes physiological samples and comprises a system for automated, multi-analyte measurements using sub-microliter samples of human serum. The invention also relates to a diagnostic chip and system including the chip that performs many of the routine operations of a central labbased chemistry analyzer, integrating, for example, colorimetric assays (e.g., for proteins), chemiluminescence/fluorescence assays (e.g., for enzymes, electrolytes, and gases), and/or conductometric assays (e.g., for hematocrit on plasma and whole blood) on a single chip platform.

Pollack, Michael G.↗

NASA NTRS2010

Lessons Learned on Implementing Fault Detection, Isolation, and Recovery (FDIR) in a Ground Launch Environment

This paper's main purpose is to detail issues and lessons learned regarding designing, integrating, and implementing Fault Detection Isolation and Recovery (FDIR) for Constellation Exploration Program (CxP) Ground Operations at Kennedy Space Center (KSC). Part of the0 overall implementation of National Aeronautics and Space Administration's (NASA's) CxP, FDIR is being implemented in three main components of the program (Ares, Orion, and Ground Operations/Processing). While not initially part of the design baseline for the CxP Ground Operations, NASA felt that FDIR is important enough to develop, that NASA's Exploration Systems Mission Directorate's (ESMD's) Exploration Technology Development Program (ETDP) initiated a task for it under their Integrated System Health Management (ISHM) research area. This task, referred to as the FDIIR project, is a multi-year multi-center effort. The primary purpose of the FDIR project is to develop a prototype and pathway upon which Fault Detection and Isolation (FDI) may be transitioned into the Ground Operations baseline. Currently, Qualtech Systems Inc (QSI) Commercial Off The Shelf (COTS) software products Testability Engineering and Maintenance System (TEAMS) Designer and TEAMS RDS/RT are being utilized in the implementation of FDI within the FDIR project. The TEAMS Designer COTS software product is being utilized to model the system with Functional Fault Models (FFMs). A limited set of systems in Ground Operations are being modeled by the FDIR project, and the entire Ares Launch Vehicle is being modeled under the Functional Fault Analysis (FFA) project at Marshall Space Flight Center (MSFC). Integration of the Ares FFMs and the Ground Processing FFMs is being done under the FDIR project also utilizing the TEAMS Designer COTS software product. One of the most significant challenges related to integration is to ensure that FFMs developed by different organizations can be integrated easily and without errors. Software Interface Control Documents (ICDs) for the FFMs and their usage will be addressed as the solution to this issue. In particular, the advantages and disadvantages of these ICDs across physically separate development groups will be delineated.

Ferrell, Bob A.↗

DOE OSTI2025

An Approach to Automate tools for the Risk Assessment of Digital Instrumentation and Control Systems

Reliable digital instrumentation and control systems (DI&C) are integral for sustaining the continued operation of nuclear power plants. These systems ensure that nuclear reactors operate safely, efficiently, and within regulatory requirements. Yet, the cost of designing and licensing new nuclear DI&C can be prohibitively expensive. Under the U.S. Department of Energy Light Water Reactor Sustainability Program, Idaho National Laboratory has developed a framework for supporting the risk-informed design of DI&C systems by offering methods to support the identification, quantification, and evaluation of risks for various DI&C design architectures. The framework indicates potential software failure modes and provides pathways for quantifying the potential for these software failures, including common cause failures. Using the framework’s systematic approach, challenges for assessing risks within new and existing nuclear DI&C systems can be reduced. Nevertheless, the current framework can be further improved using the convenience of automation. This paper introduces the development of Software for the Hazard Identification and Evaluation of Digital Systems (SHIELDS). SHIELDS is an engineering software package that enables the identification, elimination, and mitigation of potential risks and reduces the burden of deploying reliable DI&C systems. This work introduces plans and techniques to digitize and improve the manual risk assessment modules of the framework. These improvements will save time and increase the repeatability and usability of the framework, making it more accessible to a wider range of users. Ultimately, this introduces SHIELDS and how its modules support efficient development of safe and reliable DI&C systems.

46 - INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AN↗

DOE OSTI2016

WE-H-BRA-07: Mechanistic Modelling of the Relative Biological Effectiveness of Heavy Charged Particles

Purpose Uncertainty in the Relative Biological Effectiveness (RBE) of heavy charged particles compared to photons remains one of the major uncertainties in particle therapy. As RBEs depend strongly on clinical variables such as tissue type, dose, and radiation quality, more accurate individualised models are needed to fully optimise treatments. MethodsWe have developed a model of DNA damage and repair following X-ray irradiation in a number of settings, incorporating mechanistic descriptions of DNA repair pathways, geometric effects on DNA repair, cell cycle effects and cell death. Our model has previously been shown to accurately predict a range of biological endpoints including chromosome aberrations, mutations, and cell death. This model was combined with nanodosimetric models of individual ion tracks to calculate the additional probability of lethal damage forming within a single track. These lethal damage probabilities can be used to predict survival and RBE for cells irradiated with ions of different Linear Energy Transfer (LET). ResultsBy combining the X-ray response model with nanodosimetry information, predictions of RBE can be made without cell-line specific fitting. The model’s RBE predictions were found to agree well with empirical proton RBE models (Mean absolute difference between models of 1.9% and 1.8% for cells with α/β ratios of 9 and 1.4, respectively, for LETs between 0 and 15 keV/µm). The model also accurately recovers the impact of high-LET carbon ion exposures, showing both the reduced efficacy of ions at extremely high LET, as well as the impact of defects in non-homologous end joining on RBE values in Chinese Hamster Ovary cells.ConclusionOur model is predicts RBE without the inclusion of empirical LET fitting parameters for a range of experimental conditions. This approach has the potential to deliver improved personalisation of particle therapy, with future developments allowing for the calculation of individualised RBEs. SJM is supported by a Marie Curie International Outgoing Fellowship from the European Commission’s FP7 program (EC FP7 MC-IOF-623630)

60 APPLIED LIFE SCIENCES↗

NASA NTRS1991

Ferredoxin and ferredoxin-NADP reductase from photosynthetic and nonphotosynthetic tissues of tomato

Ferredoxin and ferredoxin-NADP+ oxidoreductase (FNR) were purified from leaves, roots, and red and green pericarp of tomato (Lycopersicon esculentum, cv VFNT and cv Momotaro). Four different ferredoxins were identified on the basis of N-terminal amino acid sequence and charge. Ferredoxins I and II were the most prevalent forms in leaves and green pericarp, and ferredoxin III was the most prevalent in roots. Red pericarp of the VFNT cv yielded variable amounts of ferredoxins II and III plus a unique form, ferredoxin IV. Red pericarp of the Momotaro cv contained ferredoxins I, II, and IV. This represents the first demonstration of ferredoxin in a chromoplast-containing tissue. There were no major differences among the tomato ferredoxins in absorption spectrum or cytochrome c reduction activity. Two forms of FNR were present in tomato as judged by anion exchange chromatography and by sodium dodecyl sulfate-polyacrylamide gel electrophoresis. FNR II had a lower apparent relative molecular weight, a slightly altered absorption spectrum, and a lower specific activity for cytochrome c reduction than FNR I. FNR II could be a partially degraded form of FNR I. The FNRs from the different tissues of tomato plants all showed diaphorase activity, with FNR II being more active than FNR I. The presence of ferredoxin and FNR in heterotrophic tissues of tomato is consistent with the existence of a nonphotosynthetic ferredoxin/FNR redox pathway to support the function of ferredoxin-dependent enzymes.

NASA Discipline Number 52-30↗

DOE OSTI2019

Surface acetone reactions on ZnxZryOz: A DRIFTS-MS study

We report a systematic DRIFTS-MS study of surface acetone aldolization and self-deoxygenation reactions on ZrO2 and Zn1Zr10Oz, using temperature programmed surface reactions of both acetone reactant and possible intermediate compounds including diacetone alcohol, mesityl oxide, phorone, and isophorone. DRIFTS was used to monitor the evolution of surface species while MS was used to track corresponding gas phase products, in an attempt to identify the distinct reaction pathways observed on the two catalysts as well as the role zinc plays in the corresponding reaction pathways. It is found that aldol condensation (or aldolization) of acetone occurs readily at low temperature (298?K), forming mainly acetone dimers (i.e., diacetone alcohol, DAA/mesityl oxide, MSO) on both ZrO2 and Zn1Zr10Oz with the latter being more active. At elevated temperatures, secondary MSO reactions are diverted, mainly caused by the different Lewis basicity on the two catalysts. Over ZrO2, MSO reacts with activated acetone (acetone enolate) to form a surface 4,4-dimethyl-2,6-heptadione (phorone-C), which is further converted into a stable isophorone intermediate. At temperatures above 473?K, polymerization/oligomerization of isophorone along with basic hydroxyl promoted decomposition reactions occur, leading to the formation of heavier carbonaceous surface species and gas-phase side products (methane and CO2). The addition of zinc balances the surface acid-base properties on ZnxZryOz (i.e., Zn1Zr10Oz) via not only enhancing the surface Lewis basicity but passivating the strong acidity. This balance, especially the enhanced surface Lewis basicity largely promotes the a-H abstraction of MSO to form MSO enolate on the Zn1Zr10Oz, which thus favors the aldolization of MSO enolate and acetone, a reaction tends to form 2,6-dimethyl-2,5-heptadien-4-one (phorone-A). Phorone-A then readily decomposes to produce isobutene as a major product at temperature as low as 373?K. Note that, despite the facile formation of isobutene at low temperatures, a high temperature (673?K) is still necessary to release the strongly adsorbed formate/carbonate/acetate species via CO2 formation.

Li, Houqian↗