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At least 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Can Polyelectrolyte Mechanical Properties be Directly Modulated by an Electric Field? A Molecular Dynamics Study

Multifunctionality in polymers facilitates their application in emerging technologies. Electrical fields are a preferred stimulus because of the speed and ease of application to bulk polymers. While a wide range of electrically triggered actuators are developed, and electrically controlled adhesion between gels is demonstrated, modification of bulk mechanical properties via electrical stimuli remains elusive. Polymers with covalently incorporated ionic charge (polyelectrolytes) should be well suited to achieving this goal since the mechanical properties depend on electrostatic interactions and these charges are intrinsically susceptible to electric fields. Molecular dynamics simulations are utilized here to investigate whether electric fields can modulate the mechanical properties of polyelectrolytes and to understand the governing mechanisms. Mechanical property modulation by electric field is found to be sensitive to the charge distribution—charges must be tightly attached to the polymer backbone, and responsivity is greater if a single backbone contains both positive and negative charges. The dominant mechanisms are reorientation and stretching of the polymer chains, which also elongate the ionic clusters to maintain strong electrostatic interactions throughout deformation. Furthermore, these insights are critical for future experimental realization of polymers with electric field regulated mechanical properties.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Reaction mechanisms of a cyclic ether intermediate: Ethyloxirane

Oxiranes are a class of cyclic ethers formed in abundance during low-temperature combustion of hydrocarbons and biofuels, either via chain-propagating steps that occur from unimolecular decomposition of β -hydroperoxyalkyl radicals ( β -˙QOOH) or from reactions of HOÓ with alkenes. Ethyloxirane is one of four alkyl-substituted cyclic ether isomers produced as an intermediate from n -butane oxidation. While rate coefficients for β -˙QOOH → ethyloxirane + ÓH are reported extensively, subsequent reaction mechanisms of the cyclic ether are not. As a result, chemical kinetics mechanisms commonly adopt simplified chemistry to describe ethyloxirane consumption by convoluting several elementary reactions into a single step, which may introduce mechanism truncation error—uncertainty derived from missing or incomplete chemistry. Here we provide fundamental insight on reaction mechanisms of ethyloxirane in support of ongoing efforts to minimize mechanism truncation error. Reaction mechanisms are inferred from the detection of products during chlorine atom-initiated oxidation experiments using multiplexed photoionization mass spectrometry conducted at 10 Torr and temperatures of 650 K and 800 K. To complement the experiments, calculations of stationary point energies were conducted using the ccCA-PS3 composite method on ˙R + O 2 potential energy surfaces for the four ethyloxiranyl radical isomers, which produced barrier heights for 24 reaction pathways. In addition to products from ˙QOOH → cyclic ether + ÓH and ˙R + O 2 → conjugate alkene + HOÓ, both of which were significant pathways and are prototypical to alkane oxidation, other species were identified from ring-opening of both ethyloxiranyl and ˙QOOH radicals. The latter occurs when the unpaired electron is localized on the ether group, causing the initial ˙QOOH structure to ring-open and form a resonance-stabilized ketohydroperoxide-type radical. The present work provides the first analysis of ethyloxirane oxidation chemistry, which reveals that consumption pathways are complex and may require an expansion of submechanisms to increase the fidelity of chemical kinetics mechanisms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Isomer-Dependent Reaction Mechanisms of Cyclic Ether Intermediates: cis -23-Dimethyloxirane and trans -23-Dimethyloxirane.

Oxiranes are a class of cyclic ethers formed in abundance during low-temperature combustion of hydrocarbons and biofuels, either via chain-propagating steps that occur from unimolecular decomposition of β-hydroperoxyalkyl radicals (β-˙QOOH) or from reactions of HÒO with alkenes. The cis- and trans-isomers of 2,3-dimethyloxirane are intermediates of n-butane oxidation, and while rate coefficients for β-˙QOOH → 2,3-dimethyloxirane + OH are reported extensively, subsequent reaction mechanisms of the cyclic ethers are not. As a result, chemical kinetics mechanisms commonly adopt simplified chemistry to describe the consumption of 2,3-dimethyloxirane by convoluting several elementary reactions into a single step, which may introduce mechanism truncation error—uncertainty derived from missing or incomplete chemistry. The present research examines the isomerdependence of 2,3-dimethyloxirane reaction mechanisms in support of ongoing efforts to minimize mechanism truncation error. Reaction mechanisms are inferred via the detection of products from Cl-initiated oxidation of both cis-2,3-dimethyloxirane and trans-2,3-dimethyloxirane using multiplexed photoionization mass spectrometry (MPIMS). The experiments were conducted at 10 Torr and temperatures of 650 K and 800 K. To complement the experiments, the enthalpies of stationary points on the ˙R + O 2 surfaces were computed at the ccCA-PS3 level of theory. In total, 28 barrier heights were computed on the 2,3-dimethyloxiranylperoxy surfaces. Two notable aspects are low-lying pathways that form resonance-stabilized ketohydroperoxide-type radicals caused by ˙QOOH ring-opening when the unpaired electron is localized adjacent to the ether group, and cis-trans isomerization of ˙R and ˙QOOH radicals, via inversion, which enable reaction pathways otherwise restricted by stereochemistry. Several species were identified in the MPIMS experiments from ring opening of 2,3-dimethyloxiranyl radicals. Neither of the two conjugate alkene isomers prototypical of ˙R + O 2 reactions were detected. Products were also identified from decomposition of ketohydroperoxide-type radicals. The present work provides the first analysis of 2,3-dimethyloxirane oxidation chemistry and reveals that consumption pathways are complex and require the expansion of submechanisms in chemical kinetics mechanisms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Size-dependent radiation damage mechanisms in nanowires and nanoporous structures

Nanostructures with a high density of interfaces, such as in nanoporous materials and nanowires, resist radiation damage by promoting the annihilation and migration of defects. This study details the size effect and origins of the radiation damage mechanisms in nanowires and nanoporous structures in model face-centered (gold) and body-centered (niobium) cubic nanostructures using accelerated multi-cascade atomistic simulations and in-situ ion irradiation experiments. Our results reveal three different size-dependent mechanisms of damage accumulation in irradiated nanowires and nanoporous structures: sputtering for very small nanowires and ligaments, the formation and accumulation of point defects and dislocation loops in larger nanowires, and a face-centered-cubic to hexagonal-close-packed phase transformation for a narrow range of wire diameters in the case of gold nanowires. Smaller nanowires and ligaments have a net effect of lowering the radiation damage as compared to larger wires that can be traced back to the fact that smaller nanowires transition from a rapid accumulation of defects to a saturation and annihilation mechanism at a lower dose than larger nanowires. These irradiation damage mechanisms are accompanied with radiation-induced surface roughening resulting from defect-surface interactions. Comparisons between nanowires and nanoporous structures show that the various mechanisms seen in nanowires provide adequate bounds for the defect accumulation mechanisms in nanoporous structures with the difference attributed to the role of nodes connecting ligaments in nanoporous structures. Altogether, our results shed light on the compounded, size-dependent mechanisms leading to the radiation resistance of nanowires and nanoporous structures.

36 MATERIALS SCIENCE↗
DOE OSTI2020

3D Printing of Liquid Crystal Elastomer Foams for Enhanced Energy Dissipation Under Mechanical Insult

Polymer foams are an essential class of lightweight materials used to protect assets against mechanical insults, such as shock and vibration. Two features are important to enhance their energy absorption characteristics: the foam structure and the matrix phase mechanical behavior. This study investigates novel approaches to control both of these features to enhance the energy absorption capability of flexible lattice foams. First, we consider 3D printing via digital light processing (DLP) as a method to control the foam mesostructure across a suite of periodic unit cells. Second, we introduce an additional energy dissipation mechanism in the solid matrix phase material by 3D printing the lattice foams with polydomain liquid crystal elastomer (LCE), which undergo a mechanically induced phase transition under large strains. This phase transition is associated with LC mesogen rotation and alignment and provides a second mechanism for mechanical energy dissipation in addition to the viscoelastic relaxation of the polymer network. Here, we contrast the 3D printed LCE lattices with conventional, thermomechanically near-equivalent elastomer lattice foams to quantify the energy-absorbing enhancement the LCE matrix phase provides. Under cyclic quasi-static uniaxial compression conditions, the LCE lattices show dramatically enhanced energy dissipation in uniaxial compression compared to the non-LCE equivalent foams printed with a commercially available photocurable elastomer resin. The lattice geometry also plays a prominent role in determining the energy dissipation ratio between the LCE and non-LCE foams. We show that when increasing the lattice connectivity, the foam deformation transitions from bending-dominated to stretching-dominated deformations, which generates higher axial strains in the struts and higher energy dissipation in the lattice foam, as stretching allows greater mesogen rotation than bending. The LCE foams demonstrate superior energy absorption during the repeated dynamic loading during drop testing compared with the non-LCE equivalent foams, demonstrating the potential of LCEs to enhance physical protection systems against mechanical impact.

3D printing↗
DOE OSTI2023

The Effect of the SEI Layer Mechanical Deformation on the Passivity of a Si Anode in Organic Carbonate Electrolytes

The solid electrolyte interphase (SEI) on a Si negative electrode in carbonate-based organic electrolytes shows intrinsically poor passivating behavior, giving rise to unsatisfactory calendar life of Li-ion batteries. Moreover, mechanical strains induced in the SEI due to large volume changes of Si during charge-discharge cycling could contribute to its mechanical instability and poor passivating behavior. This study elucidates the influence that static mechanical deformation of the SEI has on the rate of unwanted parasitic reactions at the Si/electrolyte interface as a function of electrode potential. Further, the experimental approach involves the utilization of Si thin-film electrodes on substrates with disparate elastic moduli, which either permit or suppress the SEI deformation in response to Si volume changes upon charging-discharging. We find that static mechanical stretching and deformation of the SEI results in an increased parasitic electrolyte reduction current on Si. Furthermore, attenuated total reflection and near-field Fourier-transform infrared nanospectroscopy reveal that the static mechanical stretching and deformation of the SEI fosters a selective transport of linear carbonate solvent through, and nanoconfinement within, the SEI. These, in turn, promote selective solvent reduction and continuous electrolyte decomposition on Si electrodes, reducing the calendar life of Si anode-based Li-ion batteries. Finally, possible correlations between the structure and chemical composition of the SEI layer and its mechanical and chemical resilience under prolonged mechanical deformation are discussed in detail.

25 ENERGY STORAGE↗
DOE OSTI2020

Chemo‐mechanical Alterations Induced From CO 2 Injection in Carbonate‐Cemented Sandstone: An Experimental Study at 71 °C and 29 MPa

Abstract Carbon capture, utilization, and storage may lead to mechanical degradation of the subsurface reservoir from fluid‐rock interaction, which could lead to wellbore instability or reservoir compaction. To better understand potential relationship between mechanical degradation with various carbonate cement textures and compositions in sandstone reservoirs, six flow‐through experiments were conducted. Formation water (TDS = 5,390 mg/L) enriched with CO 2 flowed through two types of Pennsylvanian Morrow B Sandstone: an ankerite‐siderite‐cemented sandstone (disseminated cement texture) and a calcite‐cemented sandstone (poikilotopic cement texture). The experiments produced little change in permeability in the ankerite‐siderite‐cemented sandstone, but permeability increased up to more than 1 order of magnitude in the calcite‐cemented sandstone. Ultrasonic measurements and cylinder‐splitting tests (also known as Brazilian tests) suggested negligible mechanical degradation of the ankerite‐siderite‐cemented sandstone. Variable changes, with significant mechanical degradation in the static moduli, were observed in the calcite‐cemented sandstone. Thus, dissolution of the disseminated ankerite‐siderite cement (0.28–0.30%) had minimal impact on modifying the flow network and the mechanical integrity of the sandstone, whereas dissolution of the poikilotopic calcite cement (0.89–1.13%, quantified with fluid chemistry and visualized with X‐ray microcomputed tomography) impacted the mechanical strength of the sandstone by disconnecting framework grains. With the high water‐to‐rock mass ratios (7.3–8.2) and number of pore volumes (147–675) employed in these experiments, potential risks are most relevant to regions near injection wells. Ultimately, the chemo‐mechanical effects induced by CO 2 injection are strongly influenced by the cement texture and composition and the burial history of the reservoir rock.

Wu, Z.↗
DOE OSTI2023

Challenges and opportunities for the mechanical reliability of metal halide perovskites and photovoltaics

The unproven reliability of perovskite photovoltaics (PVs) is likely to pose an important technical hurdle in the path towards the widespread deployment of the technology. The overall reliability of perovskite PVs is directly afected by the mechanical reliability of the metal halide perovskite material, cells and modules, but this issue has been largely overlooked. Here we stress the importance of addressing the mechanical reliability issue comprehensively. We highlight the important challenges and opportunities, together with best practices, pertaining to the three key interrelated elements that determine the mechanical reliability of perovskite PVs: driving stresses, mechanical properties and mechanical failure. Here, we discuss how to measure the driving stresses and mechanical properties accurately, together with their evolution over time, and the need to understand the relevant failure mechanisms and coupled efects. This efort will inform scientifc approaches to making perovskite PVs more reliable and durable and help them reach their full potential.

14 SOLAR ENERGY↗
DOE OSTI2024

Global variability in atmospheric new particle formation mechanisms

A key challenge in aerosol pollution studies and climate change assessment is to understand how atmospheric aerosol particles are initially formed. Although new particle formation (NPF) mechanisms have been described at specific sites, in most regions, such mechanisms remain uncertain to a large extent because of the limited ability of atmospheric models to simulate critical NPF processes. Here we synthesize molecular-level experiments to develop comprehensive representations of 11 NPF mechanisms and the complex chemical transformation of precursor gases in a fully coupled global climate model. Combined simulations and observations show that the dominant NPF mechanisms are distinct worldwide and vary with region and altitude. Previously neglected or underrepresented mechanisms involving organics, amines, iodine oxoacids and HNO 3 probably dominate NPF in most regions with high concentrations of aerosols or large aerosol radiative forcing; such regions include oceanic and human-polluted continental boundary layers, as well as the upper troposphere over rainforests and Asian monsoon regions. These underrepresented mechanisms also play notable roles in other areas, such as the upper troposphere of the Pacific and Atlantic oceans. Accordingly, NPF accounts for different fractions (10–80%) of the nuclei on which cloud forms at 0.5% supersaturation over various regions in the lower troposphere. The comprehensive simulation of global NPF mechanisms can help improve estimation and source attribution of the climate effects of aerosols.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Validation of the Cossee–Arlman mechanism for propylene oligomerization on Ni/UiO-66

Steady state rate expressions can be derived to distinguish the Cossee–Arlman and metallacycle mechanisms postulated for propylene oligomerization on nickel-based catalysts based on product selectivities, where product selectivities for the former are a function of olefin pressure because sequential coordination and insertion steps lead to independent mechanistic pathways for different hexene isomers. In contrast, the metallacycle mechanism presents pressure-independent product selectivities due to successive coordination prior to the kinetically relevant steps in each mechanism. In this work, steady state propylene oligomerization rates and selectivities were measured in the absence of an activator on nickel functionalized UiO-66 metal organic framework (MOF), Ni/UiO-66, to validate the Cossee–Arlman mechanism for light olefin oligomerization. In situ NO titrations reveal that ~5% of nickel sites were active during the reaction, and thus, not all nickel sites are relevant for catalysis. Propylene dimerization was first order in propylene pressure from 5 to 500 kPa with an apparent activation energy of ~20 kJ mol -1 from 453 to 493 K. Calculated apparent activation energies with density functional theory (DFT) calculations on cluster models of Ni/UiO-66 are in agreement with experiment to corroborate the Cossee–Arlman mechanism. Selectivities of hexene products and the ratio of hexene product selectivities on Ni/UiO-66 are in accordance with selectivity expressions derived from the Cossee–Arlman mechanism. In conclusion, analysis of product selectivities can be used more extensively to demarcate the Cossee–Arlman and metallacycle mechanisms for olefin oligomerization on metal-based catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Complementary roles for mechanical and solvent-based recycling in low-carbon, circular polypropylene

Plastic recycling presents a vexing challenge. Mechanical recycling offers substantial greenhouse gas emissions savings relative to virgin plastic production but suffers from degraded aesthetic and mechanical properties. Polypropylene, one of the most widely used and lowest-cost plastics, features methyl pendants along the polymer backbone, rendering it particularly susceptible to declining properties, performance, and aesthetics across a succession of mechanical recycles. Advanced processes, such as solvent-assisted recycling, promise near-virgin quality outputs at a greater energy and emissions footprint. Mechanical and advanced recycling are often presented as competing options, but real-world plastic waste streams are likely to require preprocessing regardless of whether they are routed to an advanced process. This study quantifies the life-cycle greenhouse gas implications of multiple recycling strategies and proposes a system in which mechanical and solvent-assisted recycling can be leveraged together to boost recycling rates and satisfy demand for a wider range of product applications. Polypropylene can be recovered from mixed-plastic bales produced at material recovery facilities and processed through mechanical recycling, with a varying fraction sent for further upgrading via solvent-assisted recycling to produce material approved for food packaging and other higher-quality applications. The resulting mechanically recycled rigid polypropylene reduces life-cycle greenhouse gas emissions by 80% relative to the same quantity of virgin material, while the upgraded higher-quality material achieves GHG savings of 30%.

36 MATERIALS SCIENCE↗
DOE OSTI2022

AN ESTIMATE OF SPENT NUCLEAR FUEL MECHANICAL LOADS IN THE GENERAL 30 CM PACKAGE DROP SCENARIO

The US Department of Energy Spent Fuel and Waste Science and Technology (SFWST) program is performing research to determine the mechanical loading conditions applied to spent nuclear fuel (SNF) during normal conditions of transport to inform mechanical tests of SNF and close an important knowledge gap related to the practical disposition of SNF in the US. Researchers at Pacific Northwest National Laboratory (PNNL) have completed an extensive finite element study to characterize and estimate the potential mechanical loads on SNF during a hypothetical 30 cm drop of an SNF transportation package. This modeling study is validated with test data collected by the SFWST program during a physical test campaign that included one-third scale package drop tests and full-scale single fuel assembly drop tests. The test campaign was led by Sandia National Laboratories (SNL) and included international collaboration with Equipos Nucleares S.A, S.M.E (ENSA) and Bundesanstalt für Materialforschung und -prüfung (BAM). The key contribution of the modeling study is to go beyond the limitations of the limited number of physical tests to estimate the impact response to variations in impact angle, initial gap conditions, fuel assembly design, burnup and other parameters that affect the mechanical loads. The methodology of this study included a classic parametric study to calculate the impact response of highly detailed fuel assemblies over many combinations of parameters. Models of a 17x17 pressurized water reactor fuel assembly and a generic 10x10 boiling water reactor fuel assembly were both used in this study to cover the major fuel assembly types in the US inventory. Over 2,000 impact responses were calculated. The results of the parametric study were evaluated using traditional methods and basic statistics. The results were also used to construct a damage model using multiple nonlinear regression techniques to predict the mechanical loads over the full range of all input parameters. The damage model was found to work very well for all impact angle cases where the cask came to rest on its side. It was concluded that end drop cases where the cask remained vertical (instead of tipping over onto its side) were not sufficiently characterized by the current set of parametric study cases to include in the damage model, but it was not a priority to fully investigate that range because the highest mechanical loads were observed in the broader range of side impact cases. This modeling work provides sufficient insight into the mechanical loads on SNF during a hypothetical 30 cm package drop that, when considered along with the physical test data collected by the SNL-led team, the SFSWT program can consider the knowledge gap closed.

Klymyshyn, Nicholas A.↗
DOE OSTI2023

Development and evaluation of a skeletal mechanism for EHN additized gasoline mixtures in large Eddy simulations of HCCI combustion

Advanced Low Temperature Combustion modes, such as the Sandia proposed Additive-Mixing Fuel Injection (AMFI), can unlock significant potential to boost fuel conversion efficiency and ultimately improve the energy conversion of internal combustion engines. This is a novel improved combustion process that is enabled by supplying small (<5%) variable amounts of autoignition improver to the fuel to enhance the engine operation and control. Common, diesel-fuel ignition-quality enhancing additive, 2-ethylexyl nitrate (EHN), is doped into gasoline to enable Sandia LTGC + AMFI combustion. This manuscript focuses on the development of a reduced sub-mechanism for EHN chemical kinetics at engine relevant conditions that is implemented into a skeletal mechanism for chemical kinetic studies of gasoline surrogate fuels. The mechanism validation utilized zero-dimensional numerical simulations and comparison to shock tube ignition-delay data of pure and EHN-doped n-heptane. Additional validation is presented with Homogeneous Charge Compression-Ignition (HCCI) engine data of pure and EHN-doped research-grade E10 gasoline. Then, the mechanism was deployed in a 3-D computational fluid dynamics (CFD) using Large Eddy Simulations (LES) to model the HCCI engine experiments of 0.4% vol EHN additized E10 gasoline at several equivalence ratios. Simulations showed a very good performance of the mechanism, and the model accurately reproduced (a) the ignition point, (b) combustion phasing, (c) combustion duration, and (d) the peak of the heat release rates of the engine experiments. The results show that EHN promotes Low-Temperature Heat Release, ultimately driving the gasoline to autoignite at thermodynamic conditions where the fuel would not otherwise ignite. Overall, this work demonstrates a viable reduced chemical-kinetic mechanism for EHN and shows that it can be combined with a skeletal gasoline mechanism for CFD-LES analysis of well-mixed LTGC that matches well with experimental results. The CFD-LES analysis also shows the spatial distribution of EHN-fuel interactions that control the autoignition throughout the combustion chamber.

Guleria, Gaurav↗
DOE OSTI2021

Development of Digital Twin Predictive Model for PWR Components: Updates on Multi Times Series Temperature Prediction Using Recurrent Neural Network, DMW Fatigue Tests, System Level Thermal-Mechanical-Stress Analysis

The long-term operation (LTO) of nuclear power plant (NPP) beyond their original design life of 40 years, can lead to more material damage associated with cyclic fatigue under thermal-mechanical loading cycles and associated long-term exposure of reactor material to the deleterious reactor-coolant environments. However, under this LTO condition the reactor components can still safely operate but may require more frequent Nondestructive Evaluation (NDE) of reactor components. Frequent NDE requirement may lead to frequent shutdown of the NPP. This in turn can lead to power outage and additional NDE-inspection-cost related economic loss. The economic loss can be minimized by reducing uncertainty in life estimation of safety-critical pressure boundary components and by implementing more digital approach such as by using upcoming digital-twin (DT) technology for predicting the structural states (e.g., time and location dependent inside/outside thickness temperature, stress, strain, plastic deformation, etc.) and associated fatigue life of a component in real time. Towards this goal Argonne National Laboratory (ANL) with the sponsorship of DOE Light Water Reactor Sustainability (LWRS) program is working on the development of a DT framework that can be used for real time environmental fatigue prediction of reactor components. The DT framework is based on limited experiment-data, Artificial-intelligence (AI) – Machine-Learning (ML) - Deep-Learning (DL) based techniques and Multiphysics-computational-mechanics such as finite element (FE) based modeling tools. Towards this overall goal, following are some of the major contributions made during the FY21: 1) Multiple 82/182 dissimilar metal weld (DMW) specimens (both solid-weld and joint-weld representing the actual reactor multi-metal nozzles) were fatigue tested. The resulting fatigue lives were compared to the NUREG-6909 based best-fit and design fatigue curves. Additionally, the results of 52/152 DMW fatigue specimens (which were recently tested at Republic of Korea under the sponsorship of International Nuclear Energy Research Initiative - INERI program) were compared to the NUREG-6909 based best-fit and design fatigue curves. From the comparison of 82/182 and 52/152 DMW test data with NUREG-6909 best-fit curve, most of the reported test data fall way away from the NUREG-6909 suggested best-fit or mean curve. The NUREG-6909 suggested best-fit curve is the best-fit curve of austenitic stainless steel and due to lack of enough data on Nickel-based welds, this is currently being used for predicting the life of Nickel-alloy-based welded components. However, the above observation may require higher scaling factor (e.g., ASME suggested factor of 20 on cycles rather than the current NUREG-6909 suggested factor of 12 on cycles) for scaling the austenitic-stainless-steel best-fit-curve for estimating the design or safe-life of a welded component. Accordingly, for example, if a DMW component experience a strain amplitude of 0.6% the PWR-water life of the component would be 52 cycles instead of 85 cycles. However, more DMW tests are required to further ascertain the above-mentioned observations. 2) A system level CAD and finite element model were developed which consists of reactor pressure vessel (RPV), part of steam generator (SG), part of pressurizer (PRZ), hot leg (HL), and surge line (SL). This is with detailed nozzle geometry and thermal-mechanical material properties of different metals to simulate realistic thermal-mechanical stress under connected system global thermal-mechanical boundary conditions. 3) Different system level heat transfer analyses were performed with estimation of relevant heat transfer coefficients. The resulting data were used in subsequent system level thermal-mechanical stress analysis and for generating spatial-temporal training and validation data for a system level digital-twin based temperature predictor. Transient heat transfer analyses were performed considering thermal boundary condition under design-basis (DB) loading and EDF (Électricité de France) data-based grid-load-following (EDF-GLF) loading cycles. 4) System level thermal-mechanical stress analysis was performed for identifying damage-prone hotspots and for future extension of the model for cyclic state prediction. From the system-level model simulation under DB loading cycle it is found that HL and the SL nozzle that connect to the HL can experience significant stress and strain and could be one of the weakest links in the overall reactor coolant system (RCS). 5) An AI/ML based DT model was developed for multi-time-series temperature prediction at any inside/outside thickness locations of PWR pressure boundary components. This is by using Recurrent-neural-network (RNN) and keras machine learning libraries. The RNN model was validated against two laboratory test-based data sets with one obtained through ANL’s in-air fatigue test system and other through PWR-water test loop. The experimentally validated DT model further validated against FE model results to predict thermal scarification related spatialtemporal temperatures at random locations of a component. The well validated DT model was then used for demonstrating spatial-temporal temperature prediction under 100+ years of reactor operation subjected to combined DB, EDF-GLF and randomized grid-load-following (RANDOMGLF) loading Cycles. The expert-elicitation DT model framework was developed assuming field/input/process measurements can be available from a few existing plant sensors and can readily be used by the NPP operators. The above temperature prediction model will feed to the next-step stress analysis model based on which the life of a component can be predicted in realtime, which is one of our future works.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Multi-Mechanism Flood Hazard Assessment: Example Use Case Studies

Multi-mechanism flood (MMF) events are caused by the combined effects of more than one flooding mechanism. Although floods can result from the occurrence of individual flood mechanisms, they can (and often do) result from multiple flooding mechanisms. MMF events may be more severe than single mechanism events, or they may differ in characteristics. To facilitate comprehensive risk-informed decision-making to protect against and mitigate the effects of flood events, understanding the hazard contributions from MMFs is important. Nevertheless, conventional probabilistic flood hazard assessment approaches typically focus on individual flood hazard mechanisms. This report is part of a research project funded by the US Nuclear Regulatory Commission (NRC) intended to assist NRC in developing the technical basis for guidance on developing probabilistic estimates of flood hazards for combinations of flood mechanisms. Specifically, the purpose of this report is to document two case studies to illustrate approaches for quantifying MMF hazards for inland and coastal flooding scenarios.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Evaluation of Corrosion and Its Impact on the Mechanical Performance of Al–Steel Joints

Aluminum–steel joints are increasingly used in the automotive industry to meet the requirements for energy saving and emission reduction. Among various joining technologies, self-pierce riveting (SPR) and resistance spot welding (RSW) are two well-established technologies for fabricating dissimilar joints with stable and high mechanical performance. However, corrosion will occur in these joints inevitably due to different electrochemical properties, which can degrade the surface quality and the mechanical performance, such as strength. This paper presents a method of understanding the corrosion mechanisms in joining aluminum and steel. For this understanding, a hybrid method combining experimental observations, mechanical properties identification, and analytical approaches was used to assess the evolution of the impact of corrosion on the joining performance, such as traction separation curves. The study was conducted on common combinations used in the vehicles, e.g., a 1.2 mm thickness aluminum alloy (AA 6022) and 2.0 mm thickness hot deep galvanized steel (HDG HSLA 340) joined by SPR and RSW. After the fabrication of these joints, accelerated cyclic corrosion tests of up to 104 cycles were performed, which reproduced the environmental conditions to which a vehicle was exposed. By investigating the microstructural evolution within the joints, the corrosion mechanisms of SPR and RSW joints were revealed, including the initiation and propagation. Moreover, the intrinsic impact of the corrosion on the mechanical performance, including the strength, axial stiffness, and crashworthiness, was analyzed by performing a lap-shear test. It showed that as corrosion proceeds, the fracture modes and mechanical performance are affected significantly.

Chemistry↗
NASA NTRS1966

Proceedings of the First Aerospace Mechanisms Symposium

To provide a better opportunity, therefore, for the aerospace mechanisms designer to compare and correlate the specific knowledge gained from a wide variety of important mechanism design efforts, the First Aerospace Mechanisms Symposium was held on 19-20 May 1966. This Symposium, dealing exclusively with aerospace mechanism design and development, was sponsored by the Jet Propulsion Laboratory of the California Institute of Technology, Lockheed Missiles & Space Company, and the University of Santa Clara. The first aerospace symposium with such broad sponsorship, is supplied the first forum for an extensive discussion in depth of ideas, problems, and accomplishments regarding aerospace mechanisms. It stressed the practical aspects, with emphasis on actual flight test data and correlation with analytical predictions. This volume presents the papers offered at the Symposium in order to provide the aerospace mechanisms designer with a useful source of ideas and information and to serve as a stimulant to the continuance of a periodic professional interchange in the field of aerospace mechanisms.

Conference↗
NASA NTRS1979

Mechanics of fracture - Fundamentals and some recent developments

An overview is presented of the fundamental aspects of and recent developments in fracture mechanics. Reference is made to linear elastic fracture mechanics including the state of stresses and displacements in the vicinity of cracks, effects of crack geometry and orientation on stress intensity factors, energy balance of Griffith, Irwin's stress intensity concept, and linear elastic fracture mechanics testing for fracture toughness. Other aspects of this paper include the non-linear behavior of materials and their influence on fracture mechanics parameters, consideration of viscoelasticity and plasticity, non-linear fracture toughness parameters as C.O.D., R-curve and J-integral, and a non-linear energy method, proposed by Liebowitz. Finite element methods applied to fracture mechanics problems are indicated. Also, consideration has been given to slow crack growth, dynamic effects on K(IC), Sih's criterion for fracture, Lee and Liebowitz's criterion relating crack growth with plastic energy, and applications of fracture mechanics to aircraft design. Suggestions are offered for future research efforts to be undertaken in fracture mechanics.

Liebowitz, H.↗