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DOE OSTI2017

Predicting the Oxidation/Corrosion Performance of Structural Alloys in Supercritical CO 2

This project was the first research to address oxidation of alloys under supercritical CO 2 conditions relevant to a semi-open Allam Cycle system. The levels of impurities expected in the CO 2 for typical operation were determined by thermodynamic and mass balance calculations, and a test rig was assembled and used to run corrosion tests at temperatures from 650 to 750°C in CO 2 at 200 bar for up to 5,000h, with and without impurities. Oxidation rates were measured for seven alloys representing high-strength ferritic steels, standard austenitic steels, and Ni-based alloys with higher-temperature capabilities. The very thin, protective scales formed on the high-temperature alloys provided significant challenges in characterization and thickness measurement. The rates of mass gain and scale thickening were possibly slower when oxidizing impurities were present in the sCO 2 , and the scale morphologies formed on the ferritic and austenitic steels were consistent with expectations, and similar to those formed in high-pressure steam, with some potential influences of C. Some surface hardening (possibly due to carbon uptake) was identified in ferritic steels Grade 91 and VM12, and appeared more severe in commercially-pure CO 2 . Hardening was also observed in austenitic steel TP304H, but that in HR3C appeared anomalous, probably the result of work-hardening from specimen preparation. No hardening was found in Ni-base alloys IN617 and IN740H. An existing EPRI Oxide Exfoliation Model was modified for this application and used to evaluate the potential impact of the scales grown in sCO 2 on service lifetimes in compact heat exchanger designs. Results suggested that reduction in flow area by simple oxide growth as well as by accumulation of exfoliated scale may have a major effect on the design of small-channel heat exchangers. In addition, the specific oxidation behavior of each alloy strongly influences the relationship of channel wall thickness to service lifetime.

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2024

Regulatory Treatment of Low Frequency External Events under a Risk-Informed Performance-Based Licensing Pathway: Safety Criteria Evaluation

There has been recent progress in the development of risk-informed performance-based (RIPB) design and licensing approaches, which leverage the insights gained from detailed risk assessments and utilize performance-based metrics to permit flexibility and innovation. The RIPB approaches have included the probabilistic treatment of external hazards, including low frequency events that are beyond the design basis. A preceding study conducted in FY21 noted that there are certain challenges to the probabilistic treatment of low frequency external events, which are primarily the result of uncertainty in the hazard curve and the associated plant response to rare, severe events. The current work expands on the previous study by examining the regulatory safety criteria contained within draft 10 CFR Part 53 and associated draft RIPB seismic design guidance. The evaluation identified potential challenges in demonstrating satisfaction of the safety criteria for low frequency external events, with specific difficulties associated with demonstrating compliance with cumulative safety criteria metrics, such as the quantitative health objectives (QHOs). Non-LWRs are expected to utilize the direct calculation of offsite consequence, rather than use surrogates, for comparison to the QHOs, which can be particularly challenging as the previously identified uncertainties are compounded by uncertainties in the response of the neighboring population. The current work details this evaluation and key findings. The central recommendation from this effort is that it is necessary to develop an approach for demonstrating compliance with the safety criteria in draft Part 53 that addresses the key challenges while providing flexibility to applicants.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRSDate not supplied

Intracranial Effects of Intermittent Lower Body Negative Pressure with Head Down Tilt Bed Rest: Comparison to Upright Posture

INTRODUCTION Spaceflight-associated neuro-ocular syndrome (SANS) affects a majority of astronauts during long-duration spaceflight. SANS is hypothesized to result from an unrelenting headward fluid shift that occurs in the microgravity environment. Altered intracranial structure and physiology documented in spaceflight and head-down tilt (HDT) experiments(1, 2) are also theorized to be related to chronic headward fluid shift and thereby can provide an independent quantitative assessment related to this mechanism. As a potential countermeasure, lower body negative pressure (LBNP) applied in the supine posture has shown efficacy in reducing headward fluid shift(3). However, it remains unknown if intermittent LBNP simulating daily upright posture fluid redistribution can mitigate SANS and intracranial changes associated with long-duration spaceflight. The goal of this study was to quantify the effects of daily application of LBNP or daily exposure to the upright posture on intracranial structure and physiology during long-term HDT in order to evaluate the potential efficacy of LBNP as a countermeasure to SANS. METHODS 22 healthy volunteers (11 men; 11 women; mean age = 35 years (SD=9.2)(age range = 24 to 52 years); mean BMI = 24.0 kg/m2 (SD=2.8)) completed an MRI study performed at the German Aerospace Facility in Cologne, Germany. Strict six-degree head-down tilt (HDT) bedrest was used as a spaceflight analog to induce a continuous headward fluid shift for 30 days. The subjects were divided equally into two groups of interventions: 1) LBNP for 3-hour sessions twice daily and 2) seated position for 3-hour sessions twice daily. Interventions were divided into morning and afternoon sessions for both groups. The LBNP intervention was maintained at 25 mmHg  2 mmHg. Pulse-gated MRI phase-contrast flow imaging was used to quantify cerebral artery stroke volume (CASV) and peak-to-peak cerebral spinal fluid (CSF) velocity (CSFVp-p) within the cerebral aqueduct. A 3D T1-MPRAGE sequence was used to quantify volumetric changes of the brain and intracranial CSF spaces using MRI Cloud software. MRI acquisitions were obtained at baseline (BDC, supine posture), 15 days into HDT (HDT15), 29 days into HDT (HDT29), and 12 days after recovery (R12, supine posture). The data were analyzed by a mixed model, which included intervention, time (four nominal levels BDC, HDT15, HDT29, R12), and intervention-time interaction as the fixed effects and included subject as a random effect. RESULTS Compared to BDC there was no statistically significant difference in CASV and CSFVp-p during HDT except for CASV at HDT29 (seated group) where there was a 1.7 mL (12%) decrease (P<0.01). Compared to BDC there was a statistically significant increase in intracranial volume (ICV; ICV = white matter + gray matter + CSF) for both interventions at HDT15 (Δ13 mL, 0.9 % (LBNP group); Δ15 mL, 1.0%, (seated group)) and HDT29 (Δ19 mL, 1.2%, (LBNP group); Δ23 mL, 1.5%) (seated group)) (All Ps<.001). Compared to baseline, lateral ventricular volume increased at HDT15 (Δ0.9 mL, 5.5%) and HDT29 (Δ1.8 mL, 10%)) for LBNP only (P=.001 for each). During HDT, white matter volume remained stable compared to baseline for both interventions. There were no significant intervention effects in the overall response to HDT (All Ps >.2). CONCLUSION LBNP had a similar response to the seated posture during 29 days of HDT. Although there was an increase in ICV and lateral ventricular volume with HDT there was no change in intracranial physiological parameters with LBNP suggesting an overall diminished response to the long-term effects of HDT. The lack of any significant increase in white matter volume during HDT with LBNP suggests maintenance of cerebral interstitial fluid transport. Final conclusions are pending the data collection for the control group (no intervention) which will be completed in 2023.

Larry A Kramer↗

NASA NTRS2004

Atomic Oxygen Durability Evaluation of a UV Curable Ceramer Protective Coating

The exposure of most silicones to atomic oxygen in low Earth orbit (LEO) results in the oxidative loss of methyl groups with a gradual conversion to oxides of silicon. Typically there is surface shrinkage of oxidized silicone protective coatings which leads to cracking of the partially oxidized brittle surface. Such cracks widen and branch crack with continued atomic oxygen exposure ultimately allowing atomic oxygen to reach any hydrocarbon polymers under the silicone coating. A need exists for a paintable silicone coating that is free from such surface cracking and can be effectively used for protection of polymers and composites in LEO. A new type of silicone based protective coating holding such potential was evaluated for atomic oxygen durability in an RF atomic oxygen plasma exposure facility. The coating consisted of a UV curable inorganic/organic hybrid coating, known as a ceramer, which was fabricated using a methyl substituted polysiloxane binder and nanophase silicon-oxo-clusters derived from sol-gel precursors. The polysiloxane was functionalized with a cycloaliphatic epoxide in order to be cured at ambient temperature via a cationic UV induced curing mechanism. Alkoxy silane groups were also grafted onto the polysiloxane chain, through hydrosilation, in order to form a network with the incorporated silicon-oxo-clusters. The prepared polymer was characterized by H-1 and Si-29 NMR, FT-IR, and electrospray ionization mass spectroscopy. The paper will present the results of atomic oxygen protection ability of thin ceramer coatings on Kapton H as evaluated over a range of atomic oxygen fluence levels.

Banks, Bruce A.↗

DOE OSTI2020

Using Geophysical Technologies Deployed in Inexpensive Monitoring Wells to Monitor the Evolution of a CO 2 Plume: Potential Benefits and R&D Needs

This report demonstrates the potential benefits of an R&D program designed to substantially decrease the cost of drilling monitoring wells. The study determines the costs of monitoring a commercial-scale CO 2 storage project's CO 2 plume using a vertical seismic profile (VSP) array. The VSP array consists of permanent surface orbital vibrator (SOV) seismic sources and distributed acoustic sensing (DAS) fiber optic cable receivers permanently installed in shallow monitoring wells. Several scenarios are assessed varying the costs of drilling monitoring wells for DAS to evaluate the potential benefits of an R&D program to lower well costs. The monitoring costs of VSP are compared against those of 4-D seismic surveys which deploy temporary seismic sources and receivers. If the cost of monitoring wells can be lowered about 50%, VSP monitoring is a more attractive cost option than 4-D seismic for CO 2 plume monitoring, warranting future R&D efforts to lower these costs.

58 GEOSCIENCES↗

DOE OSTI2025

Performance of wind assessment datasets in United States coastal areas

The atmospheric dynamics that occur near the intersection of land and water offer exciting and challenging opportunities for wind energy deployment in coastal locations. New models and tools are continually being developed in support of wind resource assessment, and three recent products are explored in this work for their performance in representing characteristics of the wind resource at coastal locations: the Global Wind Atlas 3 (GWA3), the 2023 National Offshore Wind dataset (NOW-23), and the wind climate simulations that are a component of the Wind Integration National Dataset (WIND) Toolkit Long-Term Ensemble Dataset (WTK-LED Climate). These relatively new products are freely available and user-friendly so that anyone – from a utility-scale developer to a resident or business owner – can evaluate the potential for wind energy generation at their location of interest. The validations in this work provide guidance on the accuracy of wind resource assessments for coastal customers interested in installing small or midsize wind turbines (≤ 1 MW in capacity) to support energy needs at the residential, business, or community scale, such as the island and remotely located participants of the U.S. Department of Energy's Energy Transitions Initiative Partnership Project. At 23 coastal locations across the United States, dataset performance varies according to different evaluation metrics. All three recent datasets tend to overestimate the observed coastal wind resource. GWA3 produces the smallest annual average wind speed relative errors, whereas WTK-LED Climate is in best agreement in terms of representing diurnal wind speed cycles. NOW-23 is the highest performing of the datasets for representing seasonal and interannual trends in the coastal wind resource. While GWA3 and WTK-LED Climate are relatively insensitive to the dataset output heights selected for wind resource assessment at small and midsize wind turbine hub heights (20–60 m), significant variation in the NOW-23 representation of wind shear across the wind profile in the lowest 100 m of the atmosphere leads to notable differences in wind speed estimates according to the dataset output heights selected for evaluation. GWA3 exhibits challenges in the representation of observed wind speed diurnal cycles at small and midsize turbine hub heights, likely due to the dataset's consistent treatment of hourly wind speed trends regardless of altitude.

17 WIND ENERGY↗

DOE OSTI2021

CELAVI (Circular Economy Lifecycle Assessment and VIsualization) [SWR-20-87]

A circular economy emphasizes the efficient use of all resources (e.g., materials, land, water). Despite anticipated overall benefits to society, the transition to a circular economy is likely to create regional differences in impacts. Current tools are unable to fully evaluate these potential externalities, which will be important for informing research prioritization and regional decision making. The Circular Economy Lifecycle Assessment and VIsualization (CELAVI) framework allows stakeholders to quantify and visualize potential regional and sectoral transfers of impacts that could result from transitioning to a circular economy, with particular focus on energy materials. The framework uses system dynamics to model material flows for multiple circular economy pathways and decisions are based on learning-by-doing and are implemented via cost and strategic value of different circular economy pathways. It uses network theory to track the spatial and sectoral flow of functional units across a graph and discrete event simulation to to step through time and evaluate lifecycle assessment data at each time step. The framework is designed to be flexible and scalable to accommodate multiple energy materials and multiple energy technologies. The primary goal of CELAVI is to help answer questions about how material flows and environmental and economic impacts of energy systems might change if the circularity of energy systems increases.

Eberle, Annika↗

DOE OSTI2022

CELAVI (Circular Economy Lifecycle Assessment and VIsualization) v.1.3.1 9/30/2022 [SWR-20-87]

Eberle, Annika↗

DOE OSTI2017

Synthetic control and empirical prediction of redox potentials for Co 4 O 4 cubanes over a 1.4 V range: implications for catalyst design and evaluation of high-valent intermediates in water oxidation

The oxo-cobalt cubane unit [Co 4 O 4 ] is of interest as a homogeneous oxygen-evolution reaction (OER) catalyst, and as a functional mimic of heterogeneous cobalt oxide OER catalysts. The synthesis of several new cubanes allows evaluation of redox potentials for the [Co 4 O 4 ] cluster, which are highly sensitive to the ligand environment and span a remarkable range of 1.42 V. The [Co III 4 O 4 ] 4+ /[Co III 3 Co IV O 4 ]5+ and [Co III 3 Co IV O 4 ] 5+ /[Co III 2 Co IV 2 O 4 ] 6+ redox potentials are reliably predicted by the pKas of the ligands. Hydrogen bonding is also shown to significantly raise the redox potentials, by ~500 mV. The potential-p K a correlation is used to evaluate the feasibility of various proposed OER catalytic intermediates, including high-valent Co-oxo species. The synthetic methods and structure–reactivity relationships developed by these studies should better guide the design of new cubane-based OER catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Capture of Geothermal Heat as Chemical Energy

In this paper, fluids that undergo endothermic reactions were evaluated as potential chemical energy carriers of heat from geothermal reservoirs for power generation. Their performance was compared with that of H 2 O and CO 2 . The results show that (a) chemical energy carriers can produce more power from geothermal reservoirs than water and CO 2 and (b) working fluids should not be selected solely on the basis of their specific thermo-physical properties but rather on the basis of the rate of exergy (ideal power) they can deliver. Finally, this article discusses the results of the evaluation of two chemical energy carrier systems: ammonia and methanol/water mixtures.

15 GEOTHERMAL ENERGY↗

DOE OSTI2022

Assessment of thermodynamic stability of sapphire in eutectic molten chloride environment

The continued development of molten salt reactors requires highly efficient and stable instruments that can efficiently track monitor conditions of the molten salt during long-term application operation in both the fuel and coolant/heat transfer fluid loops. Sapphire (Al 2 O 3 ) fibers have shown tremendous potential by enabling radiation resistance and a broader operational range of temperature . Thermodynamic modeling using the ThermoCalc and the SGTE Molten Salts (SALT1) and Pure Substances (Pure5) database is done performed to understand the compatibility of Al 2 O 3 fibers with NaCl-MgCl 2 eutectic molten salt in the temperature range of 600 to 1000°C. The thermodynamic calculations show that sapphire fibers are not expected to be compatible with long term exposure to molten chloride salts within this temperature range. Furthermore, various pure metallic elements were evaluated as potential cladding materials for part of the Al 2 O 3 fibers. Based on the thermodynamic analysis, molybdenum (Mo) and nickel (Ni) could be effective cladding materials to enhance the stability of Al 2 O 3 in NaCl and MgCl 2 chloride salt molten bath in the desired temperature range. The presence of a metallic cladding leads to the suppression of aluminum dissolution from Al 2 O 3 , thus improving its stability in chloride salts. Additionally, it is also shown that Al 2 O 3 remains stable up to 2300 K in the presence of pre-existing Al 2 MgO 4 and Al 2 NiO 4 in the eutectic molten chloride bath environment.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2022

Neptunium mononitride as a target material for Pu-238 production

Deep space exploration requires specialized sources for both thermal and power applications. Radioactive decay heat of plutonium-238 (238Pu) provides these sources in the form of radioisotope thermoelectric generators (RTGs). The 238 Pu is produced via neutron capture reaction involving neptunium-237 ( 237 Np) target material. Continual optimization of 237 Np target materials and evaluation of potential alternative targets for production of 238 Pu RTGs are advantageous for meeting ongoing space power system resource requirements. Current production of 238 Pu for RTGs for the United States space program utilizes neptunium dioxide ( 237 NpO 2 ) targets; however, the use of neptunium mononitride ( 237 NpN) presents an opportunity to increase the mass of 237 Np per target compared to the dioxide form, as well as increase the thermal conductivity of the target. To assess the viability of a 237 NpN target material, the material chemistry must be thoroughly evaluated, including synthesis methods and dissolution and reprocessing schemes. This review presents a summary of synthesis pathways for 237 NpN based on published literature on actinide mononitrides. Specific literature on 237 NpN is limited, necessitating evaluation of other actinide systems to gather parallels. This suggests a need for additional experimental studies on 237 NpN. A particular limitation in the existing literature is a lack of information on the differences in material characteristics, such as morphology, particle size, and trace chemical impurities, as a function of synthesis method. These parameters may affect subsequent reactor performance or dissolution of irradiated targets. The evaluation of existing literature is presented with a focus on the efficacy of 237 NpN targets for 238 Pu production.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2025

Characterization of Arsenic and Selenium in Coal Fly Ash to Improve Evaluations for Disposal and Reuse Potential (Final Technical Report)

Coal fly ash is a high volume waste material that is discarded in landfills and surface water impoundments across the U.S. and is also widely recycled for a variety of applications. The leaching of potential of contaminants of concern, such as arsenic (As) and selenium (Se), is often the driver of risk assessments for coal ash disposal and reuse. The extent of leachable As and Se depends on several factors related to environmental conditions and fly ash characteristics. Previous studies employed various methods to delineate the concentration, chemical form, and distribution of As and Se in fly ash materials. However, few studies have attempted to directly correlate these properties to mobilization parameters relevant to disposal and reuse. Instead, the coal residuals industries often rely upon standardized leaching protocols that can be laborious or involve hazardous chemicals. The goals of the project were to: 1) Develop and evaluate a characterization protocol that can be used to screen fly ash samples for leachability of As and Se; 2) Characterize As, Se, and associated constituents of fly ash particles at multiple length scales (nanometer to micrometer) to determine if elemental associations differ as a function of the resolution of characterization; and 3) Establish a predictive model for the chemical composition of coal ash produced annually at major U.S. coal fired power facilities on 50-year national coal supply records. For the first objective, we performed leaching experiments with 52 fly ash samples collected from 15 different U.S. power plants and representing coal feedstocks from the three major domestic coal regions. For this work, we assessed the mobilization potential of As and Se in fly ash based on standardized leaching protocols and performed multivariate and lasso regression analyses to explore correlations of leachable As and Se contents with characteristics such as major element contents, loss on ignition (LOI) and pH. The results of regression models indicated that major elements (Fe, Ca, Al) for a wide range of fly ashes can serve as predictor variables for the leaching potential of As, but not for Se. LOI and pH were not important predictive variables in the models. Both regression approaches resulted in relatively strong fits for leachable As (correlation coefficient R 2 = 0.78 for both models) compared to models for leachable Se (R 2 = 0.49). Overall, these results suggest that correlation models combined with on-site elemental analysis with portable analyzers may enable a screening method for leachable As in coal ash. For the second objective, we utilized nanoscale 2-D imaging (30-50 nm spot size) with the Hard X-ray Nanoprobe (HXN) in combination with microprobe X-ray capabilities (~5 µm resolution) to determine As and Se elemental associations in fly ash particles. Speciation of As and Se was also measured at the nano- to microscale with X-ray absorption spectroscopy. The enhanced resolution of HXN showed As and Se that were diffusely located around or comingled with Ca- and Fe-rich particles. The results also showed nanoparticles of Se attached to the surface of fly ash grains. Overall, a comparison of As and Se species across scales highlights the heterogeneity and complexity of chemical associations for these trace elements of concern in coal fly ash. For the final objective, we developed a predictive model for major element composition of coal ash in reserve at disposal sites of major U.S. coal fired power plants. This model was constructed from coal purchase records of 705 power stations from 1973-2022 and was trained on coal ash composition data showing that coal ash elemental composition is strongly associated with the source of feedstock coal. The model showed regional shifts in the major element contents of ash produced by power plants in the last 50 years, particularly for calcium and iron (expressed as %CaO and %Fe 2 O 3 ), as coal-fired power stations changed their source of coal over this time frame. Our approach enables an estimation of coal ash chemical composition that is stored in waste impoundments at individual power stations. Such information can help delineate the regional market potential for material applications that would utilize coal ash harvested from disposal sites across the U.S.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2020

Investigation of Superluminescent Diodes for Smart Lighting Systems. Final Report

The solid-state lighting ecosystem has evolved very rapidly over the last few years, with significant improvements in the technical performance of light-emitting diodes (LEDs) and the commoditization of LED-based lighting fixtures. As the performance of conventional lighting products begins to saturate, there is growing market interest in “Lighting as a Service” applications that will leverage advanced systems to impart new functionalities to lighting and improve energy efficiency, human health, and productivity. These “Smart Lighting” systems will include high-performance light sources, specialized sensors, and dynamic controls to deliver high quality, energy efficient, color tunable lighting with customized spatial light delivery and integrated visible light communication capability. To achieve these capabilities, smart lighting systems will place greater demands on the performance of light sources. Highly efficient sources with additional functionalities compared to conventional LEDs, such as small form factor, large modulation bandwidth, and spatially coherent output beams, will be required. While laser diodes have been proposed as potential sources for smart lighting systems, they also exhibit several properties that pose challenges, such as temporal coherence, extremely high spatial coherence, and ultra-narrow linewidths. To address these issues, we propose an investigation of an alternative device architecture known as a superluminescent diode (SLD). SLDs are similar in form to ridge laser diodes and share many of the same characteristics, such as stimulated emission operation, spatially coherent output, small form factor, and the potential for large modulation bandwidth. However, the operating principle for SLDs is distinct from laser diodes in that SLDs lack a strong cavity feedback mechanism, resulting in spatially coherent but temporally incoherent light output. Thus, SLDs may address the issues with laser diodes for lighting, while simultaneously maintaining some of the desirable characteristics of both laser diodes and LEDs. The objectives of this proposal are to design, grow, and fabricate blue (450 nm) SLDs on polar c-plane and nonpolar m-plane free-standing GaN substrates, and to evaluate their potential as sources in smart lighting systems through basic device characterization and detailed investigations of their efficiency droop and modulation bandwidth. The primary scientific aims of this work are to understand the fundamental role of optical gain in the superluminescent (non-lasing) regime on efficiency droop and modulation bandwidth in III-nitride emitters and to understand the effects of higher optical gain on SLD performance by comparing polar c-plane and nonpolar m-plane SLDs. The University of New Mexico (UNM) will collaborate with Sandia National Laboratories (SNL) and the Center for Integrated Nanotechnologies to design, fabricate, grow, and characterize the SLDs. UNM will perform the design and epitaxial growth, while SNL will focus on the fabrication and device characterization. The novelty of the proposed work includes the first comprehensive theoretical and experimental investigations of efficiency droop and the first investigation of modulation bandwidth in GaN-based emitters operating in the superluminescent regime. Moreover, the comparison of c-plane and m-plane SLDs will enable the first analysis of the effects of higher optical gain on the device performance. The development of high-performance GaN-based SLDs may enable efficiency gains and improved functionality in next-generation smart lighting systems.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2024

Image-Based Digital Twin for Assessing the Coupled Electro-Chemo-Mechanical Behavior of Li-Ion Batteries

In energy storage materials, strong electrochemical-mechanical coupling and highly anisotropic material properties contribute to the formation and propagation of micro-cracking during charge/discharge cycling, resulting in reduced performance and service life. In this work, a digital twin is created to investigate the performance of a Li-ion battery cathode and simulate degradation accumulation. Pixel-based model construction is used to represent the complex material geometries from microstructural images supplied by the National Renewable Energy Laboratory (NREL). Because of the expected large deformation and crack opening, the reproducing kernel particle method (RKPM), a meshfree method with discretization at the image pixels, is used to approximate the field variables: electrostatic potential, concentration, and displacement. An interface modified reproducing kernel (IM-RK) is constructed by scaling a smooth kernel function with an interface-distance function to achieve strategic discontinuity types (i.e. weak discontinuities for strain discontinuities and strong discontinuities for cracks) and alleviate Gibbs oscillations near these transition zones. The discrete nature of the images' pixel points is employed throughout the model and approximation construction. The mechanical model is verified using an image-based microstructure under tensile loading. A transient electro-chemo-mechanical coupled simulation is performed to evaluate the potential micro-cracking induced degradation of the battery cathode material subjected to charge/discharge cycling.

battery degradation↗

DOE OSTI2023

The reactive flow evolution of the polymer-bonded explosive PBX 9502: Experiments and model validation in extreme pressure regimes

The shock-to-detonation transition properties of the triaminotrinitrobenzene based PBX 9502 high explosive (HE) are experimentally and computationally explored in extremely high input pressure conditions. These include both slightly sub-Chapman–Jouguet and overdriven input pressure conditions, namely, ∼25 and ∼31 GPa, respectively. Our experiments capture the transient buildup of a shock-induced reaction via measurement of HE and polymethyl methacrylate window interface particle velocity profiles for a variety of sample thicknesses for this insensitive HE. These observations necessitate extremely thin explosive samples, and the high rates of reaction provide a considerable challenge to optical diagnostics. Samples at these thicknesses also provide an opportunity for evaluation of potential micro-structure effects on the resulting shock-to-detonation-transition measurements. To address this, the thin samples are also characterized via x-ray micro-computed tomography. Finally, a pair of previously established continuum-level detonation performance modeling approaches for PBX 9502 were used to analyze the experiments. The employed model variants crucially differ in their definition of each model’s empirical reaction rate functional form, utilization of shock state quantities, and local flow variable dependencies. As a result, the present experiments provide a novel platform to evaluate the quantitative and qualitative consequences stemming from these modeling choices in a challenging initiation scenario, largely beyond the chosen calibration range of either model. This new experimental information will provide a platform for both improved physics and model parameterizations for this well-studied explosive.

36 MATERIALS SCIENCE↗

DOE OSTI2023

A Finite-Time Ensemble Method for Mixed Layer Model Comparison

Here, this work evaluates the fidelity of various upper-ocean turbulence parameterizations subject to realistic monsoon forcing and presents a finite-time ensemble vector (EV) method to better manage the design and numerical principles of these parameterizations. The EV method emphasizes the dynamics of a turbulence closure multimodel ensemble and is applied to evaluate 10 different ocean surface boundary layer (OSBL) parameterizations within a single-column (SC) model against two boundary layer large-eddy simulations (LES). Both LES include realistic surface forcing, but one includes wind-driven shear turbulence only, while the other includes additional Stokes forcing through the wave-average equations that generate Langmuir turbulence. The finite-time EV framework focuses on what constitutes the local behavior of the mixed layer dynamical system and isolates the forcing and ocean state conditions where turbulence parameterizations most disagree. Identifying disagreement provides the potential to evaluate SC models comparatively against the LES. Observations collected during the 2018 monsoon onset in the Bay of Bengal provide a case study to evaluate models under realistic and variable forcing conditions. The case study results highlight two regimes where models disagree 1) during wind-driven deepening of the mixed layer and 2) under strong diurnal forcing.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

Environmental Monitoring Plan - February 2016

The purpose of environmental monitoring is to promote the early identification of, and response to, potential adverse environmental impacts associated with Lawrence Livermore National Laboratory (LLNL) operations. Environmental monitoring supports the Integrated Safety Management System (ISMS), International Organization for Standardization (ISO) 14001 Environmental Management Systems standard, and U. S. Department of Energy (DOE) Order 458.1, Radiation Protection oft/ic Pubile and the Environment. Specifically, environmental monitoring enables LLNL to detect, characterize, and respond to releases from LLNL activities; assess impacts; estimate dispersal patterns in the environment; characterize the pathways of exposure to members of the public; characterize the exposures and doses to individuals and to the population; and to evaluate the potential impacts to the hiota in the vicinity of LLNL. Environmental monitoring is also a major component of compliance demonstration for permits and other regulatory requirements.

54 ENVIRONMENTAL SCIENCES↗