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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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Mapping the Concentration Distribution of Contaminant Plumes to the Computational Grid of the Plateau to River Model (Ver. 8.3)

This environmental calculation file (ECF) outlines the process conducted for defining the initial condition groundwater plumes for select contaminants of interest (COIs) to the Plateau River model version 8.3 (P2Rv8.3) domain (CP-57037, Model Package Report: Plateau to River Groundwater Model Version 8.3). Various data sources were combined into a single set of files defining plume conditions at time 1/1/2018. The resulting files are intended for use as inputs for transport modeling to support forecasts of the Central Plateau contaminant plume fate and transport.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Enhancement of operational Flexibility of Power Plants Using IN740

Headers are crucial components within diverse industries, especially in the energy sector, as they enable the efficient transfer of fluids. The selection of materials for headers is determined by their specific applications; for example, Grade 91 and Grade 92 steels are commonly utilized. In our research, we recommend the adoption of INCONEL alloy 740 due to its exceptional robustness and heat-resistant characteristics. One critical parameter in header systems is the heat transfer coefficient, which directly influences the efficiency of heat exchange processes and can thereby impact the structural integrity of the headers. This coefficient is closely linked with factors such as the Nusselt number, which is influenced by fluid flow characteristics and thermal properties. The flow direction within headers, whether unidirectional or multidirectional—significantly affects the overall dynamics of heat transfer. This research focuses on exploring the behavior of headers, a specific pipeline system component, using ANSYS simulation software. The study aims to predict heat transfer and mechanical behavior within headers under various conditions through steady-state and transient simulations (parts 1 and 2 of the report). Key parameters such as heat transfer coefficient, velocity, and temperature are examined with the goal of optimizing header design. Part 3 of the report addresses the critical yet underexplored relationship between pressure drop and heat transfer coefficients in the transient flow regime within headers, specifically focusing on smooth horizontal circular tubes. Limited experimental work has been conducted in this area, prompting the need for comprehensive analysis. By leveraging machine learning techniques, this research aims to establish a correlation between pressure drop and heat transfer across various flow conditions, including laminar, transient, quasi-turbulent, and turbulent regimes. The data utilized for this analysis were meticulously gathered from existing literature, capturing simultaneous measurements of pressure drops and heat transfer. Part 4: In the context of power plants, header pipes are essential components that significantly influence system performance by facilitating the collection and distribution of steam. This report highlights the critical role of header pipes in enhancing reliability, efficiency, and overall power plant performance. A key aspect of this investigation is shape optimization, which aims to maximize performance while minimizing material usage. By focusing on shape optimization, this research contributes to improved efficiency and a reduced environmental footprint for power plant installations. The methodology developed in this study emphasizes optimizing header shapes to decrease reliance on expensive alloy materials and lower maintenance costs. Furthermore, a case study was conducted using a header from an operational power plant to validate the proposed optimization techniques. Finally, part 5 addresses the challenges associated with flexible operations in boiler systems, the study outlines several strategies for enhancing the durability and reliability of steam headers. Key approaches include material selection, which involves utilizing advanced materials with superior high-temperature properties and enhanced fatigue resistance to extend the lifespan of steam headers. Design modifications are also recommended, focusing on implementing changes that mitigate thermal stress and cyclic loading to reduce the likelihood of failures under varying operating conditions. Additionally, the study emphasizes the importance of regular inspection and monitoring by establishing rigorous protocols to detect early signs of damage, allowing for timely maintenance and minimizing the risks of catastrophic failures. Furthermore, operational guidelines are developed to minimize the frequency and severity of thermal transients, ensuring stable and efficient operations. Collectively, these strategies provide a robust framework for overcoming the unique challenges posed by flexible operation in boiler systems, ultimately contributing to improved reliability and performance in power plant operations. Through this comprehensive approach, the study not only enhances the understanding of pressure drop and heat transfer relationships but also promotes advancements in design and operation that will benefit the entire power generation industry.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2025

Risk of longer-term endocrine and metabolic conditions in the Deepwater Horizon Oil Spill Coast Guard cohort study – five years of follow-up

Abstract Introduction Long-term endocrine and metabolic health risks associated with oil spill cleanup exposures are largely unknown, despite the endocrine-disrupting potential of crude oil and oil dispersant constituents. We aimed to investigate risks of longer-term endocrine and metabolic conditions among U.S. Coast Guard (USCG) responders to the Deepwater Horizon (DWH) oil spill. Methods Our study population included all active duty DWH Oil Spill Coast Guard Cohort members ( N = 45,224). Self-reported spill exposures were ascertained from post-deployment surveys. Incident endocrine and metabolic outcomes were defined using International Classification of Diseases (9th Revision) diagnostic codes from military health encounter records up to 5.5 years post-DWH. Using Cox proportional hazards regression, we estimated adjusted hazard ratios (aHR) and 95% confidence intervals (CIs) for various incident endocrine and metabolic diagnoses (2010–2015, and separately during 2010–2012 and 2013–2015). Results The mean baseline age was 30 years (~ 77% white, ~ 86% male). Compared to non-responders ( n = 39,260), spill responders ( n = 5,964) had elevated risks for simple and unspecified goiter (aHR = 2.09, 95% CI: 1.29–3.38) and disorders of lipid metabolism (aHR = 1.09, 95% CI: 1.00–1.18), including its subcategory other and unspecified hyperlipidemia (aHR = 1.10, 95% CI: 1.01–1.21). The dysmetabolic syndrome X risk was elevated only during 2010–2012 (aHR = 2.07, 95% CI: 1.22–3.51). Responders reporting ever ( n = 1,068) vs. never ( n = 2,424) crude oil inhalation exposure had elevated risks for disorders of lipid metabolism (aHR = 1.24, 95% CI: 1.00–1.53), including its subcategory pure hypercholesterolemia (aHR = 1.71, 95% CI: 1.08–2.72), the overweight, obesity and other hyperalimentation subcategory of unspecified obesity (aHR = 1.52, 95% CI: 1.09–2.13), and abnormal weight gain (aHR = 2.60, 95% CI: 1.04–6.55). Risk estimates for endocrine/metabolic conditions were generally stronger among responders reporting exposure to both crude oil and dispersants (vs. neither) than among responders reporting only oil exposure (vs. neither). Conclusion In this large cohort of active duty USCG responders to the DWH disaster, oil spill cleanup exposures were associated with elevated risks for longer-term endocrine and metabolic conditions.

Denic-Roberts, Hristina↗
DOE OSTI2026

Meteorological Conditions in Urban Sites in Knoxville, USA. 2025

This 2025 dataset, which contains five csv files, reports hourly air temperature, wind speed, solar radiation, incident short wave, reflected short wave, incident long wave, emitted long wave, net radiation, and photosynthetically active radiation (PAR) data measured in urban parks in Knoxville, Tennessee, USA. The sites include Cumberland Estates Park (CEP), Socially Equal Energy Efficient Development (SEEED), West Hills Park (WHP), West View Park (WVP), and Victor Ashe Park (VAP). Air temperature, wind speed, and solar radiation data were obtained from a METER ATMOS 41 All-in-One Weather Station (Pullman, Washington, USA). Incident and emitted radiation (shortwave and longwave) measurements were made using an Apogee (Logan, Utah, USA) net radiometer (Model SN-500-SS). The SQ-521 Full-Spectrum Quantum sensor (Apogee Instruments, Inc) recorded the PAR. The measurement data for all the sites started on January 1, 2025. and all measurement ended on December 31, 2025. This work is a part of a larger study which investigates the impact of soil moisture and plant evapotranspiration on ambient temperature and relative humidity in several city parks in Knoxville, Tennessee.

Salvador, Christian [ORNL] (ORCID:0000000283287777↗
DOE OSTI2025

Meteorological Conditions in Urban Sites in Knoxville, USA. 2023

This 2023 dataset, which contains four csv files, reports hourly air temperature, wind speed, solar radiation, incident short wave, reflected short wave, incident long wave, emitted long wave, net radiation, and photosynthetically active radiation (PAR) data measured in urban parks in Knoxville, Tennessee, USA. The sites include Cumberland Estates Park (CEP), Socially Equal Energy Efficient Development (SEEED), West Hills (WHP), and Victor Ashe Park (VAP). Air temperature, wind speed and direction, and solar radiation data were obtained from a METER ATMOS 41 All-in-One Weather Station (Pullman, Washington, USA). Incident and emitted radiation (shortwave and longwave) measurements were made using an Apogee (Logan, Utah, USA) net radiometer (Model SN-500-SS). The SQ-521 Full-Spectrum Quantum sensor (Apogee Instruments, Inc) recorded the PAR. The measurement data for CEP, SEEED, and VAP started on July 1, 2023, while WHP started on August 26, 2023. All measurement ended on December 31, 2023. This work is a part of a larger study which investigates the impact of soil moisture and plant evapotranspiration on ambient temperature and relative humidity in several city parks in Knoxville, Tennessee.

Salvador, Christian [ORNL] (ORCID:0000000283287777↗
DOE OSTI2025

Corrosion Testing of Refractory inContact with Molten Glasses Designed for Waste Vitrification - VSL Touchpoint Matrix Glasses

It is known that the predictive life of the refractory ceramic liner of nuclear waste glass melters is conservative, as demonstrated by performance of these materials such as in the Defense Waste Processing Facility (DWPF). The motivation for this task is to maximize the useful life of the melters that will be operated at the Waste Treatment and Immobilization Plant (WTP), which will in turn minimize procurement and disposal costs and melter outage times, as well as to identify maximum loadings in the waste glass of those species that corrode melter components. This task was initiated jointly with Pacific Northwest National Laboratory (PNNL) with the objective to develop a methodology and model to enable more accurate prediction of refractory service life under prototypic conditions from laboratory-scale material corrosion tests. Refractory corrosion is generally reported as physical material loss, measured in units of distance (e.g., inch) or as physical material loss rate, measured in units of distance per time (e.g., inch/day). In post-operational melters, the refractory corrosion is measured directly, sometimes reported as corrosion depth. Crucible tests are used in the laboratory to accelerate the refractory corrosion to facilitate a meaningful measurement in a commensurate amount of time. Crucible tests are particularly useful in understanding refractory corrosion across a large glass composition space, where operational testing would be prohibitive. Some of the critical parameters that are known to influence refractory corrosion by molten glass in a crucible test are temperature, system redox, molten salt phases, glass chemistry, and test duration. The majority of data collected for Monofrax® K-3 (hereafter referred to as K-3) corrosion is from crucible tests, but a small amount comes directly from scaled and production melters. Crucible test data has been collected under varying conditions, whereas data collected from operational melters is relatively fewer and represents conditions specific to the melter campaign. The result is that the published data can be grouped and analyzed in multiple ways, not all of which are readily comparable. The Standard Test Method for Isothermal Corrosion Resistance of Refractories to Molten Glass (ASTM C621) outlines the general guidelines used across industry. That method describes a sealed, static test in which the surface area of the refractory coupon and the volume of glass are fixed. A significant portion of the crucible data pertaining to nuclear waste glasses has been collected in a modified configuration; the most notable differences being the surface area of the refractory coupon to volume of the glass and use of a method for bubbling the melt. To our knowledge, the influence of those parameters on the refractory corrosion has not been quantified. In this work, it was determined that static tests and bubbled tests would be performed. Savannah River National Laboratory (SRNL) was tasked with setting up and performing static testing while PNNL was tasked with setting up and performing bubbled testing. Initial activities were performed to establish laboratory methods that reproduce data comparable to existing data sets of K-3 refractory corrosion by low activity waste (LAW) and high-level waste (HLW) glass compositions. Later activities were focused on refining the test parameters to establish a standard test practice to be used between Laboratories and collecting additional data to be used in the enhanced waste glass model development. This document serves primarily to convey the refractory loss measurement results from corrosion testing of K-3 refractory with waste glass compositions developed for use in the WTP melters. The data will be used in the enhanced property/composition models being developed for waste glass vitrification and melter operations.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Pantex Plant Ogallala Aquifer and Perched Groundwater Contingency Plan

The Pantex Plant Ogallala Aquifer and Perched Groundwater Contingency Plan has been developed in accordance with the requirements identified in the: • Interagency Agreement for the Pantex Superfund Site, Article 8.5 Work to be Performed, • Compliance Plan Provision of Hazardous Waste Permit No. 50284, and • Record of Decision for Groundwater, Soil, and Associated Media, Pantex Plant. A Long‐Term Monitoring System Design has been designed to monitor conditions in the perched groundwater including changes in the perched aquifer as a result of implementing the response actions. Monitoring is required for verifying the effectiveness of perched groundwater response actions (i.e., conditions in the perched aquifer are being affected as intended) and for confirming that the perched aquifer and Ogallala Aquifer characterization as defined in the Resource Conservation and Recovery Act Facility Investigation Report and the Corrective Measure Studies/Feasibility Study remains accurate. If monitoring results obtained through the monitoring network identify an unexpected condition or deviation, contingent actions will be considered and implemented as necessary to ensure continued protection of the Ogallala Aquifer and human health and the environment. Potential deviations to expected technology performance may be encountered for each of the four primary response actions that compose the selected remedy for perched groundwater; Playa 1 Pump and Treat System, Southeast Area Pump and Treat System, Southeast Area In‐Situ Bioremediation System (comprised of the Southeast In‐Situ Bioremediation System Original System, Southeast Area In‐Situ Bioremediation System Extension System, Offsite In‐Situ Bioremediation System, Perchlorate/Chromium ISB, Northeast ISB and County Road 8 ISB), and Zone 11 In‐Situ Bioremediation System. Monitoring will also be conducted to determine if there are deviations to the expected characterization, e.g., contaminants not expected as a result of the RCRA Facility Investigation characterization. Deviations to expected conditions in the Ogallala Aquifer could also be encountered if the response actions in the perched groundwater are not performing as expected, i.e., preventing contaminants from migrating to the Ogallala Aquifer. Currently, Pantex has begun investigation of detections of high explosives above groundwater protection standards in wells on the Texas Tech University property and a plume that is moving to the northeast from that area. Due to those detections, this Plan recognizes the fact that future detections in the Ogallala will be focused on first‐ time detections of analytes. After a remedy is determined, this Plan will require modification to address-deviations and contingent actions. This Plan was developed to identify the contingent actions necessary to mitigate impacts resulting from deviations to site conditions or response action performance. The Plan defines the environmental problem being addressed by the response actions, clarifies the expected conditions and objectives of the response actions, and identifies the potential deviations to the response actions (due to site conditions or technology performance) that could be encountered. The deviations were evaluated to determine the likelihood of occurrence, potential impact, and time to respond to avoid impact. The Plan also identifies the monitoring outlined in the Long‐Term Monitoring System Design Report (Consolidated Nuclear Security, 2024) and Sampling Analysis Plan (PanTeXas Deterrence, 2024) that will be used to detect the deviations. Lastly, the Plan specifies the contingent actions that could be implemented in response to the deviations. Because each response focuses on a discrete portion of the perched aquifer and contaminant plume, each response action has a different set of expected conditions, and therefore differing impacts from deviations to the site and technology expectations. As a result, the contingent actions are identified for each response action and potential deviation including specific constituents, location, and conditions. If deviations are encountered that impact the ability of the response action to meet performance objectives, the contingent actions will be focused on ensuring the response action can meet the performance objective. Contingent actions may be implemented as interim actions (ISMs/removal actions) in accordance with the Record of Decision, Interagency Agreement, and Hazardous Waste Permit‐50284, if warranted by the specific circumstances. For deviations to site characterization expected conditions, the contingent action will focus on determination of the source of the deviation, determination of the appropriate response, and evaluation of additional work to be completed. However, if the deviation to characterization impacts the performance of the response action, the contingent action will again focus on ensuring performance objectives can be met. Early source term removals and cleanup actions have been implemented to protect the Ogallala Aquifer. Because of these actions and based on modeling results, the expected conditions in the Ogallala Aquifer are that constituents of concern will not be detected above the Groundwater Protection Standards (GWPSs) nor will they reach potential points of exposure above the GWPS. The primary deviation of concern for the Ogallala is if constituents are detected in the Ogallala Aquifer near or above GWPSs. If it occurs, this change in expected conditions would require further evaluation of site and contaminant characteristics to determine an appropriate course of action. The evaluation would include additional monitoring, source identification, implementation of interim protective measures (if necessary), and delineation of extent. These evaluations are necessary to determine an appropriate response action for the Ogallala. The primary goal of the Plan is to provide for the continued protection of the Ogallala Aquifer and the health of its consumers. In recognition, this Plan presents a flexible and rational approach for making future decisions associated with confirming the change in perched and Ogallala aquifer conditions and identifying a response (technical activities, changes to response actions, regulatory oversight, and public involvement).

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

A Review of Tank 48H Treatment of Tetraphenylborate with Permanganate

Tank 48H contains roughly 270,000 gallons of radioactive waste material. The waste stored in this tank was to be processed in multiple stages utilizing facilities at the Savannah River Site (SRS) almost 30 years ago. The In-Tank Precipitation Process (ITP) was initiated in Tank 48H, which precipitated highly radioactive cesium-137 using sodium tetraphenylborate (NaTPB). While the process succeeded in precipitating the Cs, Sr, and other actinides, it also generated an unexpectedly large amount of benzene. The evolved benzene created a safety concern and made the waste incompatible with further downstream processing. This halted the ITP, and a new method of treatment was required to continue processing the legacy waste contained in Tank 48H. A myriad of treatment options have been proposed with multiple teams of researchers assembled to work on this highly complex issue over the last few decades. This review investigated one potentially viable treatment option, in-tank oxidation with sodium permanganate. Permanganate has been well known in literature as a strong oxidizing agent for organic compounds, as well as being utilized at the Savannah River Site (SRS) in other processes. A small number of studies have been conducted utilizing waste simulants to evaluate the use of permanganate as an oxidant for tetraphenylborate (TPB). A search of the literature and data from these studies indicates that permanganate could be a viable treatment for destruction of TPB in Tank 48H. While the scoping studies had a small number of individual experiments and nonideal conditions, the permanganate decomposed up to 90% of the TPB. A free hydroxide concentration above 1.0 M is required for tank corrosion control. Simulant studies indicate no decrease in TPB decomposition by permanganate until pH 14. The simulant studies show an increase in TPB decomposition as the temperature of the solution is increased to 40 °C. The post-reaction analysis of previous simulant tests did not look at all of the organic degradation products. Investigations into what these organic products are and in what quantity will help guide determinations as to whether the downstream processing facilities are able to handle the material that will be generated. Study on the time frame for the reaction between permanganate and TPB should be investigated as the literature reports only extend out to two weeks reaction time. The permanganate treatment conditions indicate no corrosion control concerns and a longer timescale reaction may be needed for in-tank treatment. In addition, further study would be useful to identify a lower boundary condition for the ratio of TPB and oxidant. The simulant tests applied large excesses of permanganate, and this may be unnecessary. The size constraint of the tank means that there will be practical limitations on the amount of sodium permanganate that can be added to the tank. The amount of permanganate should be minimized as much as possible while still ensuring decomposition of the TPB to minimize the amount of manganese dioxide solids generated.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

A phosphorylation-deficient ribosomal protein eS6 is largely functional in Arabidopsis thaliana , rescuing mutant defects from global translation and gene expression to photosynthesis and growth

The eukaryote-specific ribosomal protein of the small subunit eS6 is phosphorylated through the target of rapamycin (TOR) kinase pathway. Although this phosphorylation event responds dynamically to environmental conditions and has been studied for over 50 years, its biochemical and physiological significance remains controversial and poorly understood. Here, we report data from Arabidopsis thaliana, which indicate that plants expressing only a phospho-deficient isoform of eS6 grow essentially normally under laboratory conditions. The eS6z (RPS6A) paralog of eS6 functionally rescued a double mutant in both rps6a and rps6b genes when expressed at approximately twice the wild-type dosage. A mutant isoform of eS6z lacking the major six phosphorylatable serine and threonine residues in its carboxyl-terminal tail also rescued the lethality, rosette growth, and polyribosome loading of the double mutant. This isoform also complemented many mutant phenotypes of rps6 that were newly characterized here, including photosynthetic efficiency, and most of the gene expression defects that were measured by transcriptomics and proteomics. However, compared with plants rescued with a phospho-enabled version of eS6z, the phospho-deficient seedlings retained a mild pointed-leaf phenotype, root growth was reduced, and certain cell cycle-related mRNAs and ribosome biogenesis proteins were misexpressed. The residual defects of the phospho-deficient seedlings could be understood as an incomplete rescue of the rps6 mutant defects. There was little or no evidence for gain-of-function defects. As previously published, the phospho-deficient eS6z also rescued the rps6a and rps6b single mutants; however, phosphorylation of the eS6y (RPS6B) paralog remained lower than predicted, further underscoring that plants can tolerate phospho-deficiency of eS6 well. Our data also yield new insights into how plants cope with mutations in essential, duplicated ribosomal protein isoforms.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

ANALYSIS OF SUITABLE METHODOLOGIES FOR COMPRESSOR MASS FLOW RATE CORRECTION TO OTHER SUPERHEAT LEVELS AND REFRIGERANTS

This paper investigates the impact of suction conditions and refrigerant on scroll compressor mass flow rate by using calorimeter tests from AHRI-11 and AHRI-21 reports, published by AHRI's Low-GWP Alternative Refrigerants Evaluation program. Two Copeland scroll compressors (20 and 51 cm3) have been analyzed including different suction conditions (SH = 11K, SH = 22K, Ti = 18ºC) and several refrigerants (R134a, R32, R410A, R404A, etc.). Previous studies have explored response surfaces for energy consumption and mass flow rate variables. This study aims to expand the analysis by identifying the optimal approach to extrapolate mass flow rate from specific suction conditions to others SH or suction temperature levels and refrigerants. The current compressor characterization standard relies on the 1981 Dabiri correlation to correct compressor mass flow rate with suction conditions. Thus, this study aims to assess the adequacy of this correction and explore alternative correction methods for improved results.

Marchante Avellaneda, Javier↗
DOE OSTI2020

The Influence of Ozone: Superstoichiometric Oxygen in Atomic Layer Deposition of Fe 2 O 3 Using tert -Butylferrocene and O 3

Understanding the chemical mechanisms at play in atomic layer deposition (ALD) is critical for effective process development and expansion of ALD into more complex classes of materials. In this work, a mechanistic study of iron oxide deposited by ALD using tert-butylferrocene and ozone as reactants is performed. Iron oxide ALD using ozone is a useful model system for mechanistic studies due to the prevalence of ozone-based ALD processes and the uses of iron oxide in ternary and quaternary metal oxides. Results show that saturation conditions require significantly greater exposures of both reactants than is typically reported in the literature, and growths per cycle of greater than one monolayer of Fe 2 O 3 per cycle are observed and explained. A growth mechanism is proposed whereby increased ozone exposure results in uptake of superstoichiometric oxygen into the film. X-ray characterizations reveal the presence of excess oxygen stored near the surface of films deposited with larger ozone exposures and show that increased ozone exposures cause crystalline domain rearrangement and conversion of the film from the γ-maghemite phase to the α-hematite phase. The mechanism described here has implications for the wider class of ozone-based ALD processes, and potential applications of this growth phenomenon are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Mitigating keyhole pore formation by nanoparticles during laser powder bed fusion additive manufacturing

Keyhole pore formation is one of the most detrimental subsurface defects in the laser metal additive manufacturing process. However, effective ways to mitigate keyhole pore formation beyond tuning laser processing conditions during keyhole mode laser melting are still lacking. Here we report a novel approach to mitigate keyhole pore formation during laser powder bed fusion (LPBF) process by using stable nanoparticles. The critical keyhole depth for keyhole pore generation (i.e., the largest keyhole depth without keyhole pore formation) during LPBF of Al6061 increases from 246 µm to 454 µm (85% increase) after adding TiC nanoparticles. In-depth x-ray imaging studies and thermo-fluid dynamics simulation enable us to identify that two mechanisms work together to mitigate keyhole pore generation: (1) adding nanoparticles prevents the keyhole from collapsing by increasing the liquid viscosity to impede the protrusion development; (2) adding nanoparticles slows down the keyhole pore movement by increasing the liquid viscosity, resulting in the recapturing of the pore by the keyhole. We further demonstrate that adding TiC nanoparticles can also eliminate the keyhole fluctuation induced keyhole pore during LPBF of Al6061. Our research provides a potential way to mitigate keyhole pore formation for defect lean metal additive manufacturing.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Automated processing of environmental transmission electron microscopy images for quantification of thin film dewetting and carbon nanotube nucleation dynamics

We report scalable production of carbon nanotubes (CNTs) requires catalysts and reaction conditions that provide high nucleation efficiency. In situ characterization methods such as environmental transmission electron microscopy (ETEM) can reveal fundamental mechanisms of synthesis, but to date have primarily provided qualitative observations on small sample sizes. Here, quantitative analysis is performed using high-resolution, high-rate video capture of ETEM experimentation coupled with automated image processing, involving computer vision algorithms and convolutional neural networks. By this approach, we detect distinct nanoparticle formation from an alumina-supported iron thin film and subsequent CNT nucleation from the nanoparticles. The statistical summary of particles in each video shows that, compared to a H 2 -only atmosphere, pretreatment of the catalyst with carbon added to the H 2 atmosphere results in a smaller average particle diameter, a 2-fold increase in particle density (to 5300 particles/μm 2 ), a 3-fold increase in CNT nucleation efficiency (to 92%), and more than a 5-fold increase in CNT density (to 4800/μm 2 ). Addition of carbon during exposure to H 2 is also more effective than NH 3 at dewetting the catalyst film and increasing the CNT nucleation efficiency, in spite of NH 3 being a stronger reducing agent for iron. Insights from this study are applicable to improving CNT yield and productivity in both batch-style and continuous processes.

25 ENERGY STORAGE↗
DOE OSTI2022

Multi-stage heat release of multi-component fuels: Insights and implications for advanced engine operation

Multi-stage heat release (MSHR) is a unique phenomenon typically seen in lean/diluted and low- to intermediate-temperature combustion. Despite its relevance to advanced engine operation, the MSHR of multi-component fuels has barely been quantified. This study aims to characterize the MSHR of multi-component fuels in a rapid compression machine (RCM) at conditions representative of advanced combustion engines. New experimental data are first reported in the RCM at an equivalence ratio of 0.4, pressure of 60 bar and temperatures from 702 to 795 K for a research grade, multi-component gasoline surrogate, termed PACE-20. Here, experiments confirm the existence of MSHR for PACE-20 at all temperatures, and reveal the strong inhibiting effect of temperature on MSHR, where increasing temperature inhibits MSHR by suppressing first stage heat release and promoting second and third stage heat release. A detailed chemical kinetic model is also adopted to model the experiments, with good agreement observed. The response of MSHR characteristics to changes in different engine operating parameters (i.e., temperature, pressure, equivalence ratio and CO 2 dilution level) and fuel compositions (i.e., mole fraction of n-pentane, n-heptane, isooctane, cyclopentane, 1-hexene, ethanol and aromatics in PACE-20) is further evaluated via statistical analysis coupling quasi-random sampling, extensive computer experiments and high-dimensional model representation. The change in MSHR is characterized through 8 quantities of interest (QOIs), i.e., duration and extent of each heat release stage, and their standard deviations. The analysis highlights the dependence of the QOIs on the individual parameters as well as their interplays, with temperature exhibiting the strongest impact among all parameters. Furthermore, it is demonstrated that if MSHR is to be facilitated and combustion phasing is to be extended to enable engine operation at higher compression ratios, it is recommended to operate the engine at low intake temperatures, boosted intake pressures and high CO 2 dilutions (i.e., high EGR levels) with gasoline fuels containing more n-pentane and less aromatics.

42 ENGINEERING↗
DOE OSTI2022

A cycle-jump acceleration method for the crystal plasticity simulation of high cycle fatigue of the metallic microstructure

For metallic materials, high-cycle fatigue life is sensitive to underlying microstructure features including secondary phases, textures, grains morphology, etc. The traditional, data-based safe-life approaches for modeling fatigue don’t explicitly consider the microstructure and can’t guide study in microstructure modification for improved fatigue property. Crystal plasticity-based simulation provides increased model fidelity at the expense of immense computation time, making it inapplicable for high cycle fatigue. In this work, an acceleration method based on cycle-jump approach (Lesne and Savalle, 1989) was developed for microstructure-based high-cycle FE simulation using crystal plasticity constitutive-model. We report this method demonstrated high efficiency in benchmark tests of various conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Physics model validation of propane and methane for Hydrogen Plus Other Alternative Fuels Risk Assessment Models (HyRAM+)

HyRAM+ is a toolkit that includes fast-running models for the unconstrained (i.e., no wall interactions) dispersion and flames for non-premixed fuels. The models were developed for use with hydrogen, but the toolkit was expanded to include propane and methane in a recent release. Here, in this work we validate the dispersion and flame models for these additional fuels, based on reported literature data. The validation efforts spanned a range of release conditions, from subsonic to underexpanded jets and flames for a range of mass flow rates. In general, the dispersion model works well for both propane and methane although the width of the jet/plume is predicted to be wider than observed in some cases. The flame model tends to over-predict the induced buoyancy for low-momentum flames, while the radiative heat flux agrees with the experimental data reasonably well, for both fuels. The models could be improved but give acceptable predictions for propane and methane behavior for the purposes of risk assessment.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2021

Symmetry in Seeded Metal Nanocrystal Growth

Symmetry underpins the structure and function of the world around us and is also captured in modern nanomaterials, where changing the symmetry of a nanocrystal or the interparticle spacing and orientation of nanocrystal building blocks in a superlattice can give new function. However, the synthesis and assembly of nanocrystals have been limited largely to simple compositions and structures. It remains a grand challenge to achieve nanocrystals with compositional and structural complexity while maintaining the monodispersity required for their use. This Account will illustrate through recent examples that seeded methods enable the synthesis of compositionally and structurally complex multimetallic crystals with defined and predictable symmetries for applications in plasmonics and catalysis. This outcome arises because the barrier for heterogeneous nucleation (i.e., seeded) is lower than that of homogeneous nucleation, where seeds can serve as preferential sites for the growth of complex structures and crystal phases. Our analysis begins by considering metal overgrowth from single-crystalline seeds of different shapes and symmetries, where the kinetics of adatom addition to seeds relative to their diffusion across seeds accounts for the expressed nanocrystal shapes. These results are then compared to overgrowth from seeds with different internal structures (i.e., planar defects), where the relationships between nanocrystal size and volumetric strain energy and surface energy are discussed. A major finding from this analysis is that often the underlying symmetry of seeds can be predictably transferred to the final crystals during overgrowth processes. Consequences of this finding are the predictable syntheses of crystals with different hierarchies akin to snowcrystals as well as nanocrystals with complex compositions (e.g., quaternary nanoparticles). Yet, there are subtle aspects to seeded growth that pave a path toward examples where nanocrystal symmetry has been reduced compared to the original seeds in a controlled manner. As we found, both the concentrations of metal precursors and capping agents can impact whether symmetry is transferred or reduced during overgrowth. Examples from our laboratory will be placed in context to other reported strategies for symmetry breaking. As will be argued, understanding what conditions favor symmetry preservation versus symmetry reduction during seeded crystal growth is central to accessing next-generation crystal forms. The Account concludes by outlining synthetic challenges associated with forming nanoscale heterostructures with precise 3-D placement of different materials within a given nanocrystal as well as facet control within different material domain and interface engineering. Furthermore, we envision meeting these challenges through regioselective and chemoselective seeded syntheses for which a foundation is outlined herein.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Effect of Multiple Oxygen Vacancies on the Optical and Thermodynamic Properties of La 0.75 Sr 0.25 Co 0.25 Fe 0.75 O 3-δ Perovskite

We report the oxygen vacancy concentration of perovskite changes with the work condition in applications such as oxygen carriers and oxygen sensors. To explore the effect of multiple oxygen vacancies on the optical and thermodynamic properties, we perform first-principles calculations to investigate the formation of multiple oxygen vacancies in the paramagnetic La 0.75 Sr 0.25 Co 0.25 Fe 0.75 O 3-δ . Our results show that the higher VO concentration in La 0.75 Sr 0.25 Co 0.25 Fe 0.75 O 3-δ occurs at the conditions of higher temperatures and lower oxygen partial pressures. The electrons liberated upon oxygen vacancy formation are partially localized on the nearby Fe/Co sites and partially delocalized through the lattice, with the result that the unoccupied Fe/Co states near the Fermi level decrease and the Fermi level shows an upward shift. From the results of optical absorption, the peaks from 250 to 600 nm are weakened and blue-shifted with increase of oxygen vacancy concentration, due to the decrease of empty Fe states and an upward shift of the Fermi level. The obvious change of optical absorption with oxygen vacancy concentration indicates that La 0.75 Sr 0.25 Co 0.25 Fe 0.75 O 3-δ could be a good candidate for optical oxygen sensors in the visible spectrum.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗