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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Effects of microcystin-LR and cylindrospermopsin on plant-soil systems: A review of their relevance for agricultural plant quality and public health

Toxic cyanobacterial blooms are recognized as an emerging environmental threat worldwide. Although microcystin-LR is the most frequently documented cyanotoxin, studies on cylindrospermopsin have been increasing due to the invasive nature of cylindrospermopsin-producing cyanobacteria. The number of studies regarding the effects of cyanotoxins on agricultural plants has increased in recent years, and it has been suggested that the presence of microcystin-LR and cylindrospermopsin in irrigation water may cause toxic effects in edible plants. The uptake of these cyanotoxins by agricultural plants has been shown to induce morphological and physiological changes that lead to a potential loss of productivity. There is also evidence that edible terrestrial plants can bioaccumulate cyanotoxins in their tissues in a concentration dependent-manner. Moreover, the number of consecutive cycles of watering and planting in addition to the potential persistence of microcystin-LR and cylindrospermopsin in the environment are likely to result in groundwater contamination. The use of cyanotoxin-contaminated water for agricultural purposes may therefore represent a threat to both food security and food safety. However, the deleterious effects of cyanotoxins on agricultural plants and public health seem to be dependent on the concentrations studied, which in most cases are non-environmentally relevant. Interestingly, at ecologically relevant concentrations, the productivity and nutritional quality of some agricultural plants seem not to be impaired and may even be enhanced. However, studies assessing if the potential tolerance of agricultural plants to these concentrations can result in cyanotoxin and allergen accumulation in the edible tissues are lacking. This review combines the most current information available regarding this topic with a realistic assessment of the impact of cyanobacterial toxins on agricultural plants, groundwater quality and public health. - Highlights: • Deleterious effects of MC-LR/CYN on agricultural plants are concentration-dependent. • Toxic effects of MC-LR and CYN at ecological conditions are scarce. • The bioaccumulation of MC-LR/CYN in vegetables is time- and concentration-dependent. • The persistence of MC-LR/CYN on soil systems can result in groundwater contamination. • A realistic assessment of the impact of MC-LR/CYN on agricultural plants was made.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Reduced chemical model for low and high-temperature oxidation of fuel blends relevant to internal combustion engines

A hybrid approach is proposed to develop reduced kinetic models for complex engine-relevant fuels. The reduced mechanism is composed of a core submechanism including C0-C4 chemistry, ethanol chemistry, and NOx chemistry and a fuel-dependent submechanism. The fuel-dependent submechanism consists of three species and ten reactions describing both the low and high-temperature fuel decomposition pathways. Calibrations for these reactions can be made for single component and multicomponent mixtures using experimental targets or results from detailed kinetic mechanisms. In the present study, the methodology is applied to the combustion of gasoline surrogates. Reduced mechanisms are calibrated for primary references fuels and multicomponent mixtures at engine-relevant pressures. The reduced mechanisms capture the low-temperature heat release and negative temperature coefficient (NTC) behavior, which are important to simulations of internal combustion engine performance. The mechanisms are very compact in size and can be easily calibrated for multicomponent mixtures without any detailed knowledge of the chemistry of the fuel components, making them well suited for CFD simulations of new fuel blends.

02 PETROLEUM↗
DOE OSTI2023

Phase diagram to demarcate supercritical, transcritical, and continuous phase regimes for binary fluid equilibrium mixing relevant to combustion applications

Here, a robust methodology to develop phase diagrams of binary fluid mixtures at fixed thermo dynamic conditions (pressure, temperature, and mole fraction) as well as of two initially separated fluids undergoing mixing near critical conditions are presented for fluids and con ditions relevant to rockets, gas turbines, and diesel engine applications. Phase equilibria of mixtures is first examined to provide insight into the continuous-phase mixing behavior (including but not limited to supercritical behavior), and to develop a broadly applicable phase-diagram for binary fluid mixtures at fixed conditions. Next, adiabatic mixing theory and reduced Helmholtz equations of state are used to predict the thermodynamic conditions required to attain continuous-phase binary fluid mixing near critical conditions. Then, a 3D surface diagram (P,T fuel ,T amb ) separating single and two-phase regions is constructed by varying the ambient pressure and the initial temperatures of the two fluids. Polynomial fits of the 3D surfaces for 10 different binary mixtures are tabulated for nitrogen-alkane and methane-oxygen blends relevant to air-breathing and propellant based engines, respectively.

42 ENGINEERING↗
DOE OSTI2013

A long-term three dimensional liver co-culture system for improved prediction of clinically relevant drug-induced hepatotoxicity

Drug-induced liver injury (DILI) is the major cause for liver failure and post-marketing drug withdrawals. Due to species-specific differences in hepatocellular function, animal experiments to assess potential liabilities of drug candidates can predict hepatotoxicity in humans only to a certain extent. In addition to animal experimentation, primary hepatocytes from rat or human are widely used for pre-clinical safety assessment. However, as many toxic responses in vivo are mediated by a complex interplay among different cell types and often require chronic drug exposures, the predictive performance of hepatocytes is very limited. Here, we established and characterized human and rat in vitro three-dimensional (3D) liver co-culture systems containing primary parenchymal and non-parenchymal hepatic cells. Our data demonstrate that cells cultured on a 3D scaffold have a preserved composition of hepatocytes, stellate, Kupffer and endothelial cells and maintain liver function for up to 3 months, as measured by the production of albumin, fibrinogen, transferrin and urea. Additionally, 3D liver co-cultures maintain cytochrome P450 inducibility, form bile canaliculi-like structures and respond to inflammatory stimuli. Upon incubation with selected hepatotoxicants including drugs which have been shown to induce idiosyncratic toxicity, we demonstrated that this model better detected in vivo drug-induced toxicity, including species-specific drug effects, when compared to monolayer hepatocyte cultures. In conclusion, our results underline the importance of more complex and long lasting in vitro cell culture models that contain all liver cell types and allow repeated drug-treatments for detection of in vivo-relevant adverse drug effects. - Highlights: ► 3D liver co-cultures maintain liver specific functions for up to three months. ► Activities of Cytochrome P450s remain drug- inducible accross three months. ► 3D liver co-cultures recapitulate drug-induced liver toxicity observed in vivo. ► 3D liver co-cultures can detect species-specific drug toxicity observed in vivo. ► This in vitro model may improve assessment of human relevance of preclinical findings.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Prenatal exposure to an environmentally relevant phthalate mixture disrupts reproduction in F1 female mice

Phthalates are used in a large variety of products, such as building materials, medical devices, and personal care products. Most previous studies on the toxicity of phthalates have focused on single phthalates, but it is also important to study the effects of phthalate mixtures because humans are exposed to phthalate mixtures. Thus, we tested the hypothesis that prenatal exposure to an environmentally relevant phthalate mixture adversely affects female reproduction in mice. To test this hypothesis, pregnant CD-1 dams were orally dosed with vehicle (tocopherol-stripped corn oil) or a phthalate mixture (20 and 200 μg/kg/day, 200 and 500 mg/kg/day) daily from gestational day 10 to birth. The mixture was based on the composition of phthalates detected in urine samples from pregnant women in Illinois. The mixture included 35% diethyl phthalate, 21% di(2-ethylhexyl) phthalate, 15% dibutyl phthalate, 15% diisononyl phthalate, 8% diisobutyl phthalate, and 5% benzylbutyl phthalate. Female mice born to the exposed dams were subjected to tissue collections and fertility tests at different ages. Our results indicate that prenatal exposure to the phthalate mixture significantly increased uterine weight and decreased anogenital distance on postnatal days 8 and 60, induced cystic ovaries at 13 months, disrupted estrous cyclicity, reduced fertility-related indices, and caused some breeding complications at 3, 6, and 9 months of age. Collectively, our data suggest that prenatal exposure to an environmentally relevant phthalate mixture disrupts aspects of female reproduction in mice. - Highlights: • Prenatal exposure to a phthalate mixture disrupts F1 estrous cyclicity. • Prenatal exposure to a phthalate mixture induces F1 ovarian cysts. • Prenatal exposure to a phthalate mixture decreases F1 female fertility-related indices. • Prenatal exposure to a phthalate mixture induces F1 breeding complications.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Bimolecular Peroxy Radical (RO 2 ) Reactions and Their Relevance in Radical Initiated Oxidation of Hydrocarbons

The kinetics of peroxy radical (RO 2 ) reactions have been of long-standing interest in atmospheric and combustion chemistry. Nevertheless, the lack of kinetic studies at higher temperatures for their reactions with other radicals such as OH has precluded the inclusion of this class of reactions in detailed kinetics models developed for combustion applications. In this work, guided by the limited room temperature experimental studies on selected alkyl-peroxy radicals and literature theoretical kinetics on the prototypical CH 3 O 2 + OH system, we have performed parametric studies on the effect of uncertainties in the rate coefficients and branching ratios to potential product channels for RO 2 + OH reactions at higher temperatures. Literature kinetics models were used to simulate autoignition delays, laminar flame speeds, and speciation profiles in flow and stirred reactors for a variety of common combustion-relevant fuels. Inclusion of RO 2 + OH reactions was found to retard autoignition in fuel-lean (φ = 0.5) mixtures of ethane and dimethyl ether in air. The observed effects were noticeably more pronounced in ozone-enriched combustion of ethane and dimethyl ether. The simulations also examined the influence of ozone doping levels, pressures, and equivalence ratios for both ethane and dimethyl ether oxidation. Sensitivity and flux analyses revealed that the RO 2 + OH reaction is a significant sink of RO 2 radicals at the early stage of autoignition, affecting fuel oxidation through RO 2 ↔ QOOH, RO 2 ↔ alkene + HO 2 , or RO 2 + HO 2 ↔ ROOH + O 2 . Additionally, the kinetic stability of the trioxide formed from RO 2 + OH reactions was investigated using master equation analyses. Last, we discuss other bimolecular reactions that are missing in literature kinetics models but are relevant to hydrocarbon oxidation initiated by external radical sources (plasma-enhanced, ozone-enriched combustion, etc.). In conclusion, the present simulations provide a strong motivation for better characterizing the bimolecular kinetics of peroxy radicals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Morphological Degradation of Oxygen Evolution Reaction-Electrocatalyzing Nickel Selenides at Industrially Relevant Current Densities

We investigated electrodeposited nanoparticulate nickel selenide (pre)catalysts that transform into nickel oxides/ oxyhydroxides under oxygen evolution reaction conditions in alkaline solutions. Previous studies of this transformation were conducted at lower current densities than those of industrial relevance (≥1 A cm −2 ). We used ultramicroelectrodes (UMEs) to achieve such current densities, benefiting from their small size, ensuring low absolute currents and low ohmic drop but high current densities. Morphological degradation of the catalyst material was only observed at current densities exceeding 1 A cm −2 but not for smaller ones. Using X-ray absorption, Xray photoemission spectroscopy, and X-ray diffraction, we confirmed that the degradation was accompanied by the literature-known transformation of nanoparticulate Ni 3 Se 2 (bulk)/NiSe (surface) into nickel oxyhydroxide. The transformation of the precatalyst goes along with a significant improvement in the charge transfer kinetics observed by decreasing Tafel slopes with ongoing experimental time extracted from cyclic voltammetry (CV) experiments and electrochemical impedance spectroscopy (EIS) in the high-frequency range. However, these kinetic improvements are accompanied by limitations in mass transport concluded from decreasing current responses at high overpotentials in CVs and increasing impedance in the low-frequency range of the EIS spectra after extended CV cycling. These mass transport limitations originated from morphological degradations at the UME exceeding 1 A cm −2 which we proved by applying identical location scanning electron microscopy. This has not been reported in studies that have been limited to lower current densities before. Our findings showcase how UMEs can be used to study (pre)catalysts (herein nickel selenides) under current densities of industrial relevance in the absence of ohmic drop-related ambiguities, combined with in-depth materials characterization studies, e.g., identical location microscopy and advanced spectroscopic methods. This approach enables direct evaluation and comparison of catalyst materials and thus demonstrates how to overcome long-standing limitations of electrocatalyst design and testing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Production of Furfural from Process-Relevant Biomass-Derived Pentoses in a Biphasic Reaction System

Furfural is an important fuel precursor which can be converted to hydrocarbon fuels and fuel intermediates. In this work, the production of furfural by dehydration of process-relevant pentose rich corn stover hydrolyzate using a biphasic batch reaction system has been investigated. Methyl isobutyl ketone (MIBK) and toluene have been used to extract furfural and enhance overall furfural yield by limiting its degradation to humins. The effects of reaction time, temperature, and acid concentration (H 2 SO 4 ) on pentose conversion and furfural yield were investigated. For the dehydration of 8 wt % pentose-rich corn stover hydrolyzate under optimum reaction conditions, 0.05 M H 2 SO 4 , 170 degrees C for 20 min with MIBK as the solvent, complete conversion of xylose (98-100%) and a furfural yield of 80% were obtained. Under these same conditions, except with toluene as the solvent, the furfural yield was 77%. Additionally, dehydration of process-relevant pentose rich corn stover hydrolyzate using solid acid ion-exchange resins under optimum reaction conditions has shown that Purolite CT275 is as effective as H 2 SO 4 for obtaining furfural yields approaching 80% using a biphasic batch reaction system. In conclusion, this work has demonstrated that a biphasic reaction system can be used to process biomass-derived pentose rich sugar hydrolyzates to furfural in yields approaching 80%.

09 BIOMASS FUELS↗
DOE OSTI2013

Protein Conformational Populations and Functionally Relevant Substates

Functioning proteins do not remain fixed in a unique structure, rather they sample a range of conformations facilitated by motions within the protein. Even in the native state, a protein exists as a collection of interconverting conformations driven by thermodynamic fluctuations. Motions on the fast time scale allow a protein to sample conformations in the nearby area of its conformational landscape, while motions on slower time scales give it access to conformations in distal areas of the landscape. Emerging evidence indicates that protein landscapes contain conformational substates with dynamic and structural features that support the designated function of the protein. Nuclear magnetic resonance (NMR) experiments provide information about conformational ensembles of proteins. X-ray crystallography allows researchers to identify the most populated states along the landscape, and computational simulations give atom-level information about the conformational substates of different proteins. This ability to characterize and obtain quantitative information about the conformational substates and the populations of proteins within them is allowing researchers to better understand the relationship between protein structure and dynamics and the mechanisms of protein function. In this Account, we discuss recent developments and challenges in the characterization of functionally relevant conformational populations and substates of proteins. In some enzymes, the sampling of functionally relevant conformational substates is connected to promoting the overall mechanism of catalysis. For example, the conformational landscape of the enzyme dihydrofolate reductase hasmultiple substates, which facilitate the binding and the release of the cofactor and substrate and catalyze the hydride transfer. For the enzyme cyclophilin A, computational simulations reveal that the long time scale conformational fluctuations enable the enzyme to access conformational substates that allow it to attain the transition state, therefore promoting the reaction mechanism. Long-term, this emerging view of proteins with conformational substates has broad implications for improving our understanding of enzymes, enzyme engineering, and better drug design. Researchers have already used photoactivation to modulate protein conformations as a strategy to develop a hypercatalytic enzyme. Furthermore, the alteration of the conformational substates through binding of ligands at locations other than the active site provides the basis for the design of new medicines through allosteric modulation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

StructureDistiller: Structural relevance scoring identifies the most informative entries of a contact map

Protein folding and structure prediction are two sides of the same coin. Contact maps and the related techniques of constraint-based structure reconstruction can be considered as unifying aspects of both processes. We present the Structural Relevance (SR) score which quantifies the information content of individual contacts and residues in the context of the whole native structure. The physical process of protein folding is commonly characterized with spatial and temporal resolution: some residues are Early Folding while others are Highly Stable with respect to unfolding events. We employ the proposed SR score to demonstrate that folding initiation and structure stabilization are subprocesses realized by distinct sets of residues. The example of cytochrome c is used to demonstrate how StructureDistiller identifies the most important contacts needed for correct protein folding. This shows that entries of a contact map are not equally relevant for structural integrity. The proposed StructureDistiller algorithm identifies contacts with the highest information content; these entries convey unique constraints not captured by other contacts. Identification of the most informative contacts effectively doubles resilience toward contacts which are not observed in the native contact map. Furthermore, this knowledge increases reconstruction fidelity on sparse contact maps significantly by 0.4 Å.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Co/NHPI-mediated aerobic oxygenation of benzylic C–H bonds in pharmaceutically relevant molecules

A simple cobalt(II)/N-hydroxyphthalimide catalyst system has been identified for selective conversion of benzylic methylene groups in pharmaceutically relevant (hetero)arenes to the corresponding (hetero)aryl ketones. The radical reaction pathway tolerates electronically diverse benzylic C–H bonds, contrasting recent oxygenation reactions that are initiated by deprotonation of a benzylic C–H bond. The reactions proceed under practical reaction conditions (1 M substrate in BuOAc or EtOAc solvent, 12 h, 90–100 °C), and they tolerate common heterocycles, such as pyridines and imidazoles. A cobalt-free, electrochemical, NHPI-catalyzed oxygenation method overcomes challenges encountered with chelating substrates that inhibit the chemical reaction. The utility of the aerobic oxidation method is showcased in the multigram synthesis of a key intermediate towards a drug candidate (AMG 579) under process-relevant reaction conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Computational study of collisions between O({sup 3}P) and NO({sup 2}Π) at temperatures relevant to the hypersonic flight regime

Reactions involving N and O atoms dominate the energetics of the reactive air flow around spacecraft when reentering the atmosphere in the hypersonic flight regime. For this reason, the thermal rate coefficients for reactive processes involving O({sup 3}P) and NO({sup 2}Π) are relevant over a wide range of temperatures. For this purpose, a potential energy surface (PES) for the ground state of the NO{sub 2} molecule is constructed based on high-level ab initio calculations. These ab initio energies are represented using the reproducible kernel Hilbert space method and Legendre polynomials. The global PES of NO{sub 2} in the ground state is constructed by smoothly connecting the surfaces of the grids of various channels around the equilibrium NO{sub 2} geometry by a distance-dependent weighting function. The rate coefficients were calculated using Monte Carlo integration. The results indicate that at high temperatures only the lowest A-symmetry PES is relevant. At the highest temperatures investigated (20 000 K), the rate coefficient for the “O1O2+N” channel becomes comparable (to within a factor of around three) to the rate coefficient of the oxygen exchange reaction. A state resolved analysis shows that the smaller the vibrational quantum number of NO in the reactants, the higher the relative translational energy required to open it and conversely with higher vibrational quantum number, less translational energy is required. This is in accordance with Polanyi's rules. However, the oxygen exchange channel (NO2+O1) is accessible at any collision energy. Finally, this work introduces an efficient computational protocol for the investigation of three-atom collisions in general.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Probing polymer crystallization at processing-relevant cooling rates with synchrotron radiation

Processing of polymeric materials to produce any kind of goods, from films to complex objects, involves application of flow fields on the polymer melt, accompanied or followed by its rapid cooling. Typically, polymers solidify at cooling rates which span over a wide range, from a few to hundreds of °C/s. A novel method to probe polymer crystallization at processing-relevant cooling rates is proposed. Using a custom-built quenching device, thin polymer films are ballistically cooled from the melt at rates between approximately 10 and 200 °C/s. Thanks to highly brilliant synchrotron radiation and to state-of-the-art X-ray detectors, the crystallization process is followed in real-time, recording about 20 wide angle X-ray diffraction patterns per second while monitoring the instantaneous sample temperature. The method is applied to a series of industrially relevant polymers, such as isotactic polypropylene, its copolymers and virgin and nucleated polyamide-6. Their crystallization behaviour during rapid cooling is discussed, with particular attention to the occurrence of polymorphism, which deeply impact material’s properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Experimental study of hot electron generation in shock ignition relevant high-intensity regime with large scale hot plasmas

In the shock ignition (SI) laser fusion scheme, hot electrons generated by the laser spike pulse can either preheat the fuel or strengthen the ignition shock, depending on the hot electron characteristics. We conducted a planar target experiment on the OMEGA-EP laser facility and characterized the temperature and total energy of hot electrons generated from a kilojoule-class 100-ps infrared (IR) or a 1-ns ultraviolet (UV) laser interacting with a large (L n ~330-450 μm) and hot (T e ~1-2 keV) coronal plasma at the SI-relevant intensities (~10 16 W/cm 2 ). The IR laser converts ~2.5% energy into hot electrons with T hot ~ 60–90 keV, while the UV laser couples 0.8% ± 0.7% energy into T hot =27 ± 9 keV hot electrons. The IR-produced hot electrons yield five times higher Cu Kα emission than the UV case, confirming the higher electron conversion efficiency with the IR laser. The low energy conversion from the UV laser to hot electrons may be due to the refraction of the off-normal incident laser in the large coronal plasma. These findings are the first comparisons of hot electron generation between the IR and UV pulses at kilojoule scales in SI-relevant large-scale plasmas. The findings may expand the SI design space to include IR lasers as the possible spike lasers.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Perspectives on relativistic electron–positron pair plasma experiments of astrophysical relevance using high-power lasers

The study of relativistic electron–positron pair plasmas is both of fundamental physics interest and important to understand the processes that shape the magnetic field dynamics, particle acceleration, and radiation emission in high-energy astrophysical environments. Although it is highly desirable to study relativistic pair plasmas in the laboratory, their generation and control constitutes a critical challenge. Significant experimental and theoretical progress has been made over recent years to explore the use of intense lasers to produce dense relativistic pair plasma in the laboratory and study the basic collective plasma processes associated with these systems. Important challenges remain in terms of improving the number of pairs, system size, and control over the charge neutrality required to establish laboratory platforms that can expand our understanding of relativistic pair plasma and help validate underlying models in conditions relevant to high-energy astrophysical phenomena. Furthermore, we highlight recent progress in this field, discuss the main challenges, and the exciting prospects for studying relativistic pair plasmas and astrophysics relevant instabilities in the laboratory in the near future.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Hydrogen ejection from hydrocarbons: Characterization and relevance in soot formation and interstellar chemistry

Polycyclic aromatic hydrocarbons (PAHs) play a major role in the chemistry of combustion, pyrolysis, and the interstellar medium. Production (or activation) of radical PAHs and propagation of their resulting reactions require efficient dehydrogenation, but the preferred method of hydrogen loss is not well understood. Unimolecular hydrogen ejection (i.e., direct C─H bond fission) and bimolecular radical abstraction are two main candidate pathways. We performed a computational study to characterize the role of H ejection, particularly as a driver for radical-centric hydrocarbon-growth mechanisms and particle formation. Electronic structure calculations establish that C─H bond strengths span a broad range of energies, which can be weaker than 30 kcal/mol in some C 9 and C 13 PAH radicals. At T > 1200 K, calculated thermal rates for hydrogen ejection from weak C─H bonds at zigzag sites on PAH radicals are significantly larger than typical H-abstraction rates. These results are highly relevant in the context of chain reactions of radical species and soot inception under fuel-rich combustion conditions. Furthermore, calculated microcanonical rates that include the additional internal energy released by bond formation (e.g., ring closure to yield C 9 H 9 ) yield significantly higher rates than those associated with full thermalization. These microcanonical considerations are relevant to the astrochemical processes associated with hydrocarbon growth and processing in the low-density interstellar environment.

08 HYDROGEN↗
DOE OSTI2021

Preliminary Modeling of Chloride Deposition on Spent Nuclear Fuel Canisters in Dry Storage Relevant to Stress Corrosion Cracking

This study presents a method that can be used to gain information relevant to determining the corrosion risk for spent nuclear fuel (SNF) canisters during extended dry storage. Currently, it is known that stainless steel canisters are susceptible to chloride-induced stress corrosion cracking (CISCC). However, the rate of CISCC degradation and the likelihood that it could lead to a through-wall crack is unknown. This study uses well-developed computational fluid dynamics and particle-tracking tools and applies them to SNF storage to determine the rate of deposition on canisters. The deposition rate is determined for a vertical canister system and a horizontal canister system, at various decay heat rates with a uniform particle size distribution, ranging from 0.25 to 25 µm, used as an input. In all cases, most of the dust entering the overpack passed through without depositing. Most of what was retained in the overpack was deposited on overpack surfaces (e.g., inlet and outlet vents); only a small fraction was deposited on the canister itself. These results are provided for generalized canister systems with a generalized input; as such, this paper is intended to demonstrate the technique. This study is a part of an ongoing effort funded by the U.S. Department of Energy, Nuclear Energy Office of Spent Fuel Waste Science and Technology, which is tasked with doing research relevant to developing a sound technical basis for ensuring the safe extended storage and subsequent transport of SNF. This work is being presented to demonstrate a potentially useful technique for SNF canister vendors, utilities, regulators, and stakeholders to utilize and further develop for their own designs and site-specific studies.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2019

Estimating Code Biases for Criticality Safety Applications with Few Relevant Benchmarks

Criticality safety analyses rely on the availability of relevant benchmark experiments to determine justifiable margins of subcriticality. When a target application lacks neutronically similar benchmark experiments, validation studies must provide justification to the regulator that the impact of modeling and simulation limitations is well understood for the application and often must provide additional subcritical margin to ensure safe operating conditions. This study estimated the computational bias in the critical eigenvalue for several criticality safety applications supported by only a few relevant benchmark experiments. The accuracy of the following three methods for predicting computational biases was evaluated: the Upper Subcritical Limit STATisticS (USLSTATS) trending analysis method; the Whisper nonparametric method; and TSURFER, which is based on the generalized linear least-squares technique. Here, these methods were also applied to estimate computational biases and recommended upper subcriticality limits for several critical experiments with known biases and for several cases from a blind benchmark study. The methods are evaluated based on both the accuracy of their predicted computation bias and upper subcriticality limit estimates, as well as on the consistency of the methods’ estimates, as the model parameters, covariance data libraries, and set of available benchmark data were varied. Data assimilation methods typically have not been used for criticality safety licensing activities, and this study explores a methodology to address concerns regarding the reliability of such methods in criticality safety bias prediction applications.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗