Studying Cerium Oxide and Uranium Oxide Using Particle Attached Microelectrodes
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Yu, Xiao-Ying↗
Engineering topics
Son, Jiyoung
Publications and source records attributed to Son, Jiyoung.
Reducing the matrix effect in mass spectral imaging of biofilms using flow-cell culture
The interactions between soil microorganisms and soil minerals play a crucial role in the formation and evolution of minerals and the stability of soil aggregates. Due to the heterogeneity and diversity of the soil environment, the under-standing of the functions of bacterial biofilms in soil minerals at the microscale is limited. A soil mineral-bacterial biofilm system was used as a model in this study, and it was analyzed by time-of-flight secondary ion mass spectrometry (ToF-SIMS) to acquire molecular level information. Static culture in multi-wells and dynamic flow-cell culture in microfluidics of biofilms were investigated. Our results show that more characteristic molecules of biofilms can be observed in SIMS spectra of the flow-cell culture. In contrast, biofilm signature peaks are buried under the mineral components in SIMS spectra in the static culture case. Spectral overlay was used in peak selection prior to performing Principal component analysis (PCA). Comparisons of the PCA results between the static and flow-cell culture show more pronounced molecular features and higher loadings of organic peaks of the dynamic cultured specimens. For example, fatty acids secreted from bacterial biofilm extracellular polymeric substance are likely to be responsible for biofilm dispersal due to mineral treatment up to 48 h. Such findings suggest that the use of microfluidic cells to dynamically culture biofilms be a more suitable method for reducing the matrix effect arisen from the growth medium and minerals as a perturbation fac-tor for improved spectral and multivariate analysis of complex mass spectral data in ToF-SIMS. These results show that the interaction mechanism between biofilms and soil minerals at the molecular level can be better studied using the flow-cell culture and advanced mass spectral imaging techniques like ToF-SIMS.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Frequency Domain Reflectometry (FDR) Simulation Techniques for Digital Twin Representation of an Electrical Cable
Simulation of cable system response to frequency domain reflectometry (FDR) tests can be instrumental to understanding these tests and the nature and influence of various cable anomalies on test signatures. Reflectometry simulations are based upon a finite element representation of cable conductors and insulation to produce an S-parameter at each evaluated frequency. The aggregate collection of cable model S-parameters can simulate the influence on a test signal injected into a physical cable. Such an approach was undertaken in this work to produce a digital twin simulation of a low-voltage electrical cable. The electrical cable digital twin examined the influence of test simulation parameters and the relative influence of cable anomalies, including thermal aging, water or moisture exposure, water or moisture ingress, and other anomalies. The digital twin in this work included modeling of the conductors, insulation, jacket, and surrounding environment (air, water, etc.). The digital twin could be expanded to include cable bends, junctions and splices, branch or T systems, and termination impedances of motors or instruments. Observations and conclusions of this work include: 1. Fully 3D digital twin simulation of an electrical cable using an FDR approach is possible. However, there are tradeoffs between simulation fidelity and solution time, which must be balanced to ensure the simulation solves in an adequate amount of time (e.g., less than 20 minutes). Simulation parameters to balance include frequency bandwidth, number of frequencies, mesh density, connection impedance, and permittivity tolerance. 2. The digital twin simulation can explain FDR sensitivity to various cable anomalies, including entry and exit from an oven or water bath. 3. The digital twin simulation FDR response attenuates with distance along the cable and is further affected by the frequency bandwidth, which is similar to that observed with physical measurements. 4. The resolution of the digital twin FDR peaks increased with increasing bandwidth and with increasing number of frequencies, again similar to physical measurements. 5. The presence of multiple anomalies in the digital twin does not substantially attenuate the FDR response to anomalies located beyond the first encountered anomaly and impedance mismatch. 6. Spectral variation of the permittivity did not have a significant effect on the FDR response compared to a fixed nominal value. 7. Extension of the digital twin to 1000 ft still allowed for detection of distal anomalies near the far end of the electrical cable from the instrument connection point. 8. The ARENA test bed facilitates efficient NDE evaluations of well understood cable anomalies with various NDE methods without risking actual plant damage.
22 GENERAL STUDIES OF NUCLEAR REACTORS↗
Investigating Hydrogen Isotope Exchange Reactions on Lithium Aluminate Pellets in TPBAR (FY22 Report)
We developed a novel operando Raman spectroscopy method for investigation of hydrogen (H) isotope exchange reactions in the lithium aluminate (γ-LiAlO 2 ) that allows modeling of tritium behaviors in high temperature and in an irradiated environment. The lithium aluminate pellet is a main component in the Tritium-Producing Burnable Absorber Rod (TPBAR). We used deuterium ( 2 H or D) as a surrogate to simulate tritium ( 3 H or T). We used a surface analysis tools in situ/operando Raman spectroscopy to observe the transformation OH and OD compositional changes. We also used ToF-SIMS to analyze the lithium aluminate pellet control sample to build the base line for future in situ/operando analysis. To conduct operando Raman spectroscopy, we developed a custom reaction cell with a detachable micro heater using microelectromechanical systems (MEMS) and 3D printing techniques. Multiple versions were developed and tested. Using the new reaction cell, we demonstrated operando Raman spectroscopy of water (H 2 O) and deuterated water (D 2 O) with nitrogen (N 2 ) exposure onto the lithium aluminate (LiAlO2) pellet specimen, respectively, using a wet gas injection setup. We also successfully developed a detachable microheater that can heat up to ~250°C for ~90 mins. The Raman spectra did not show clear H 2 O and D 2 O characteristic peaks, which indicates that introducing H 2 O and D 2 O onto the surface of the pellet is challenging due to its dense structure nature. Our efforts suggest that various improvements are needed, such as increasing reaction cell operating gas pressure and thinning pellet sample thickness, to obtain meaningful measurements.
07 ISOTOPE AND RADIATION SOURCES↗
Enhancing Risk Analysis of Accidental Release Using CFD Modeling and Machine Learning
This project report presents the results from the AU31 project that is entitled “Enhancing Risk Analysis of Accidental Release Using CFD Modeling and Machine Learning” performed between FY2021 and FY2022. The technical objective of this project is to enhance risk analysis of accidental release of radioactive materials and provide novel risk forecasting and capabilities for assessing unplanned hazardous chemical releases for the U.S. Department of Energy (DOE). The approach includes a cross-platform finite element analysis of airborne chemical release, machine learning (ML) for simulation and forecasting, and a big data approach to data management, transformation and analysis capable of handling petabyte-scale unstructured and structured data. The outcome of these findings were assembled and accessible as a final output via an intuitive web hosted geospatial-based user interface for demonstration and general dissemination. These new results also provide a mechanism of combining this knowledge in a risk analysis framework tool. The geospatial analysis and output can utilize 5 years of qualified meteorological data to illustrate projected plume footprints that are generated from computational aspects of this study. Specifically, we show the development of a geospatial risk analysis capabilities to respond to and plan for accidental release of radioactive materials and to provide a risk forecasting tool for assessing hazardous chemical releases for the DOE. The focus of this effort is germane to common practices in risk analysis; and it is highly relevant to the timely and transparent release of information related to materials at risk including hazardous materials and chemical vapors and rapid assessment of the potential impacts on the workforce at active sites across the DOE complex.
42 ENGINEERING↗
Aluminum hydroxide, bayerite, boehmite, and gibbsite ToF-SIMS spectra in the negative ion mode. I
We report time-of-flight secondary ion mass spectrometry (ToF-SIMS) was performed for boehmite (AOH-60) and its potential products of oxidation including pseudo-boehmite (AOH-180), α- and γ-Al 2 O 3 , and α- and γ-Al(OH) 3 . Since boehmite is often incorporated on cladding materials to prevent corrosion, surface analysis techniques are performed to determine the amount of oxidation present. This ToF-SIMS spectral library is of significance because it includes boehmite and its potential oxidation products (i.e., aluminum oxide and hydroxide), which can be used to compare to spectra obtained for real-world samples containing boehmite. Furthermore, ToF-SIMS is often used as a complementary technique to x-ray photoelectron spectroscopy due to its surface sensitivity and ability to compare spectra via a multivariate analysis, therefore establishing that the molecular signatures of boehmite and relevant compounds are essential for peak identification. The SIMS spectra shown are acquired from commercially available powders, which were deposited onto a silicon wafer substrate via liquid slurry drop casting. This library of SIMS mass spectra will serve as a comparison of boehmite [γ-AlO(OH)], pseudo-boehmite [AlOOH∙nH 2 O], α- and γ-Al 2 O 3 aluminum oxide, and α- and γ-Al 2 O 3 aluminum hydroxide in the negative ion mode, which compliments those reported in the positive ion mode.
36 MATERIALS SCIENCE↗
Aluminum hydroxide, bayerite, boehmite, and gibbsite ToF-SIMS spectra in the positive ion mode. II
We report time-of-flight secondary ion mass spectrometry (ToF-SIMS) was performed for boehmite (AOH-60) and its potential products of oxidation including pseudo-boehmite (AOH-180), α- and γ-Al 2 O 3 , and α- and γ-Al(OH) 3 . Since boehmite often forms on the cladding materials to prevent corrosion, surface analysis techniques are performed to determine the amount of oxidation present. This ToF-SIMS spectral library is of significance because it includes boehmite and its potential oxidation products (i.e., aluminum oxide and hydroxide), which can be used to compare to spectra obtained for real-world samples containing boehmite. Furthermore, ToF-SIMS is often used as a complementary technique to x-ray photoelectron spectroscopy (XPS) due to its surface sensitivity and ability to compare spectra via multivariate analysis, therefore establishing the molecular signatures of boehmite and relevant compounds are essential for peak identification. The SIMS spectra shown are acquired from commercially available powders, which were deposited onto a Si wafer substrate via liquid slurry drop casting. This library of SIMS mass spectra will serve as a comparison of boehmite [γ-AlO(OH)], pseudo-boehmite [AlOOH∙nH 2 O], α- and γ-Al 2 O 3 aluminum oxide, and α- and γ-Al 2 O 3 aluminum hydroxide in the positive ion mode, which compliments those reported in the negative ion mode (Part 1).
36 MATERIALS SCIENCE↗
Capturing the Evolution of the Oil-in-Water Emulsion Interface by Correlative Imaging
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Shen, Yanjie↗
The interfacial compatibility between a potential CO2 separation membrane and capture solvents
Not Available
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Molecular imaging of plant-microbe interactions on the Brachypodium seed surface
Plant growth-promoting rhizobacteria (PGPR) play a crucial role in biological control and pathogenic defense on and with-in plant tissues, however the mechanism(s) by which plants associate with PGPR to elicit such beneficial effects needs further study. Here, we present high mass resolution time-of-flight secondary ion mass spectrometry (ToF-SIMS) imaging of Brachypodium distachyon (Brachypodium) seeds with and without exposure to two model PGPR, i.e., Gram-negative Pseudomonas fluorescens SBW25::GFP (P.) and Gram-positive Arthrobacter chlorophenolicus A6::GFP (A.). Delayed image extraction was used to image PGPB-treated seed sections to reveal morphological changes. ToF-SIMS spectral compari-son, principal component analysis (PCA), and two-dimensional (2D) imaging show that the selected PGPR have different effects on the host seed surface, resulting in changes in chemical composition and morphology. Metabolite prod-ucts and biomarkers, such as flavonoids, phenolic com-pounds, fatty acids, and indole-3-acetic acid (IAA), were ob-served on the PGPR-treated seed surfaces. These compounds had different distributions on the Brachypodium seed surface for the two PGPR, indicating that the different bacteria elicited distinct responses from the host. Our results illustrate that ToF-SIMS is an effective tool to study plant-microbe interac-tions and to provide insightful information with submicrome-ter lateral resolution of the chemical distributions associated with morphological features, potentially offering a new way to study the mechanisms underlying beneficial roles of PGPR.
PGPR, Brachypodium distachyon, ToF-SIMS, metabolit↗
Data for EMSL Project 51176 from September 2021
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Lea, Scott↗
Liquid ToF-SIMS revealing the oil, water, and surfactant interface evolution
Bilge water from ships is regarded as a major pollutant in the marine environment. Bilge water exists in a stable oil-in-water (O/W) emulsion form. However, little is known about the O/W liquid–liquid (l–l) interface. Traditional bulk characterization approaches are not capable of capturing the chemical changes at the O/W l–l interface. Although surfactants are deemed essential in droplet formation, their roles in bilge water stabilization have not been fully revealed. We have utilized novel in situ chemical imaging tools including in situ scanning electron microscopy (SEM) and in situ time-of-flight secondary ion mass spectrometry (ToF-SIMS) to study the evolving O/W interface using a NAVY bilge model for the first time. The droplet size distribution (DSD) does not change significantly without the addition of X-100 surfactants under static or rocking conditions. Both the oil components and the water clusters are shown to evolve over time at the O/W droplet interface by in situ liquid SIMS imaging. Of particular interest to droplet stabilization, the contribution of surfactants to the aged bilge droplets becomes more significant as the droplet size increases. The higher mass surfactant component does not appear on the droplet surface immediately while many lower mass surfactants are solvated inside the droplet. We have provided the first three-dimensional images of the evolving O/W interface and demonstrated that in situ surface chemical mapping is powerful enough to reveal the complex and dynamic l–l interface in the liquid state. Our observational insights suggest that surfactants are important in mediating droplet growth and facilitating effective separation of bilge water emulsion.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
In situ molecular imaging of adsorbed protein films in water indicating hydrophobicity and hydrophilicity
Abstract In situ molecular imaging of protein films adsorbed on a solid surface in water was realized by using a vacuum compatible microfluidic interface and time-of-flight secondary ion mass spectrometry (ToF-SIMS). Amino acid fragments from such hydrated protein films are observed and identified in the positive ion mode and the results are in agreement with reported works on dry protein films. Moreover, water clusters from the hydrated protein films have been observed and identified in both the positive and negative ion mode for a series protein films. Thus, the detailed composition of amino acids and water molecules in the hydrated protein films can be characterized, and the protein water microstructures can be revealed by the distinct three-dimensional spatial distribution reconstructed from in situ liquid ToF-SIMS molecular imaging. Furthermore, spectral principal component analysis of amino acid fragment peaks and water cluster peaks provides unique insights into the water cluster distribution, hydrophilicity, and hydrophobicity of hydrated adsorbed protein films in water.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗