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DOE OSTI2023

Large-scale cascading of first-order FBG array in a highly multimode coreless fiber using femtosecond laser for distributed thermal sensing

This research focuses on the performance analysis and characterization of a fiber Bragg gratings (FBGs) array, consisting of 10 first-order FBGs inscribed by a femtosecond (FS) laser in a highly multimode coreless fiber. The study evaluates the FBG array's ability to function as a distributed thermal sensing (DTS) platform, with the coreless fiber chosen as the sensing element due to its immunity to dopant migration at high temperatures. The design of a large cascaded first-order FBG array effectively eliminates unwanted harmonic peaks across a wide spectrum range. In contrast, higher-order FBGs introduce limitations due to the overlapping of Bragg peaks with harmonics. The FBG array's performance is evaluated by measuring the reflection spectrum of each grating at different temperatures, showing a high temperature sensitivity of 15.05 pm/°C at a Bragg wavelength of 1606.3 nm, with a linear response in the temperature range of 24 - 1100 °C. The FBG array was designed for a spatial resolution of 5 mm. A mode scrambler in the sensing network is employed, which suppresses multimodal interference, characterizes FBG peak visibility, and stabilizes the interference spectrum. The stability of the FBG array is also assessed over 24 hrs at 1100 °C, and it is observed to be stable during thermal treatment. Heat treatment at 1100°C improves the signal to noise ratio of the FBG array, demonstrating the robustness and suitability of the proposed FBG array on highly multimode coreless fiber as a potential sensing platform for DTS applications in harsh environmental conditions, overcoming the issues of dopant migration presented by dopes silica optical fibers at high temperatures.

47 OTHER INSTRUMENTATION↗

DOE OSTI2019

Chemical Imaging of Atmospheric Particles

Airborne particles are very dynamic and highly reactive components of the Earth’s atmosphere. Their high surface area and water content provide a unique reaction environment for multiphase chemistry that continually modifies particle composition and properties that consequently impact air quality as well as concentrations of gas-phase species. By absorbing and scattering solar and terrestrial radiation, particles directly influence the planet’s radiative balance. Their indirect effects include modifying the nucleation, lifetime, and physical properties of clouds. Due to the sensitivity of the atmospheric environment to all these variables, fundamental studies of chemical transformations of atmospheric particles, their sources, continuously evolving composition, and physical properties are of highest research priority. Accurate descriptions of particles and their effects in the atmosphere require comprehensive information not only on the particle-type populations and their size distributions and concentrations, but also on the diversity and the spatial heterogeneity of chemical components within individual particles. Developments and applications of modern chemical imaging approaches for off-line characterization of atmospheric particles have been at the forefront of modern experimental studies and have resulted in a transformative impact in atmospheric chemistry and physics. This Account presents a synopsis of recent advances in chemical imaging of atmospheric particles collected on substrates during field and laboratory experiments. The unique advantage of chemical imaging methods is that they simultaneously provide two analytical measurements: imaging of particles to assess variability in their individual sizes and morphology, as well as particle specific speciation of their composition and spatial heterogeneity of different chemical components within individual particles. We also highlight analytical chemistry approaches that enable chemical imaging of particles with different levels of elemental and molecular specificity, including applications of multimodal methodologies where the same or similar groups of particles are probed by two or more complementary techniques. These approaches provide unique experimental insights on the nature and sources of particles, understanding their physical properties, atmospheric reactivity, and transformations. Chemical imaging data provide unique experimental input for atmospheric models that simulate aging and changes in particle-type populations, internal composition, and their associated optical and cloud forming properties. Here, we highlight applications of chemical imaging in selected recent studies, discuss their existing limitations, and forecast future research directions for this area.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2017

Final Report: In-Situ TEM Observations of Degradation Mechanisms in Next-Generation High-Energy Density Lithium-Ion Battery Systems

This project originally sought to characterize nanoscale processes associated with the degradation of next-generation high energy density lithium-ion battery electrodes via in-situ transmission electron microscopy (TEM). The research also focused on developing the experimental techniques necessary for investigating electrochemical systems by in-situ transmission electron microscopy and providing a framework for understanding and quantifying electron beam effects that influence experimental results. In line with these goals, this project demonstrated and published the first in-situ TEM cycling of a Li-ion battery electrode in commercially relevant non-aqueous electrolyte: a technique subsequently adopted by a number of researchers in the field. Experiments performed on Sn anodes, demonstrated porosity evolution during Li dealloying as a mechanism for strain accommodation during the first cycle, and observed partially reversible crystalline to amorphous phase transitions associated with Li insertion and extraction in subsequent cycles. Complementary study of in-situ dealloying in a simple model, Au-Cu, was also performed. We also published the earliest quantitative measurements of electron beam effects in aqueous and non-aqueous liquids. Specifically, we utilized a model system to quantify the fraction of incident electron beam that contributed to charge transfer mediated reactions in non-aqueous liquid, since such liquids are primarily dose sensitive. We also quantified the evolution of model aqueous chemistries as a function of dose rate and chemical potential to better understand the reaction mechanisms active in liquids exposed to electron beams. The original project goals included the use of controlled environments to simulate different battery operational conditions. To aid such experiments, we developed new experimental apparatuses and techniques to perform in-situ liquid cell TEM under controlled temperature, including heating and cooling. We demonstrated this capability in aqueous systems; specifically understanding phase selection and solid-liquid interface interactions with particles during water crystallization and hydrothermal precipitation kinetics of ZnO. We also published the first demonstration of in-situ TEM based high-field (plasma) experiments and in-situ TEM of aqueous photochemistry, which demonstrated an previously unrecognized early growth mode transition during Au sputtering and delocalization of gas bubble nucleation during water splitting, respectively. In addition to the scientific results, this portion of the project greatly expanded the range of systems that can be characterized in realistic environments at the nanoscale via in-situ TEM. Unfortunately, commercial battery electrolytes are quite sensitive to electron dose. This limits the time of acquisition and/or the spatial resolution of the experiments. The same problem has been encountered in all subsequent publications in the field. The major problem, relative to the project original goals, is that long term cycling is challenging to characterize and the desired high resolution or analytical capabilities are limited. In line with our original goals to characterize battery reaction and degradation mechanisms under controlled electrochemical cycling, we developed a completely new type of Li-ion electrochemical cell that has been useful for both structural and analytical characterization. To date, we have demonstrated this platform for in-situ cycling of Li-ion batteries during scanning electron microscopy (SEM), Auger electron spectroscopy (AES), and x-ray photoelectron spectroscopy (XPS). In-situ AES has been found to be a quite powerful tool to characterize the chemical evolution of Li-ion batteries cycled in-situ and much of our effort in the final project period has focused on charactering Li-ion cathodes using the technique. We utilized in-situ SEM to propose a new mechanism for Li whisker/dendrite formation and show the importance of diffusion mediated stress relaxation in fracture of Sn anode particles. A combination of in-situ XPS and AES was used to clarify the CuO anode reaction mechanism. In the final project period, we have gained new insights into surface reactions occurring on cathodes at high voltage using in-situ AES. Specifically, we have discovered that many of the SEI formation reactions typically attributed to electrolyte decomposition are actually more fundamental to the electrode material surface thermodynamics in the presence of an arbitrary carbon source. These insights greatly affect how we understand and control surface degradation induced capacity fade at cathodes. Finally, we have made some effort to apply this novel in-situ platform to TEM characterization and believe this is a fruitful avenue for future research.

25 ENERGY STORAGE↗

DOE OSTI2025

Multimodal characterization of Te inclusions in Cd 1−x Zn x Te and Cd 1−x Zn x Te 1−y Se y for gamma and X-ray detectors

While CdZnTe (CZT) and CdZnTeSe (CZTS) semiconductors have emerged as compounds for room-temperature gamma and X-ray detection materials, they continue to be constrained by the formation of Te-inclusion defects generated during the growth and post-growth phases of the material, which adversely affect the detector performance. We demonstrate the utility of multimodal microscopic imaging and analysis for the characterization of the optical and electronic properties of Te inclusions in CZT and CZTS crystals at both micron and nanometer length scales. Having first identified regions with micron-scale Te inclusions using confocal Raman microscopy techniques, optically coupled infrared scattering near-field optical microscopic mapping was performed to map the distribution of these inclusions with nanometer spatial resolution and correlate the presence of Te inclusions in the matrix with other properties. Kelvin probe force microscopy was then utilized to characterize the variations of the work function associated with the presence of Te inclusions. Here, we observe an increase of ~ 240 mV in the work function associated with Te inclusions compared to the bulk CZT/CZTS crystals. Additionally, we observe that individual bulk grains in CZT can exhibit slight potential variations. Our findings develop a portrait of the charge trapping mechanisms in CZT and CZTS that act to degrade detector performance, while the demonstration of these combined microscopy techniques provides a new analytical tool that can be utilized for further optimization of the detector performance for these semiconducting compounds.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Waste Characterization Methods Based on Gamma-ray Imaging Spectrometers - 19454

Characterization of LLW, ILW, U, NORM and TENORM is critical to the nuclear industry's bottom line. Accurate measurements enable the disposal of waste at the lowest possible cost. In the past the most accurate technology available involved using HPGe detectors and extensive system modeling to estimate the total source term given what the user knows about the geometry of the source and any shielding between the source and the detectors. Now there are a variety of imaging detectors that are available commercially, including CZT and HPGe detectors that achieve energy resolution ≤1% FWHM at 662 keV. These devices couple the traditional high resolution spectroscopic analysis with next generation gamma-ray imaging information to more accurately characterize the radiation source term. Uncertainties in the source location will result in significant error in the characterization of an object's radioactivity. It is helpful if the object can be spun, such as a barrel, so that any asymmetry in the source distribution is averaged out from the detector's point of view. Even in the case of a spinning barrel it is important to determine if the radiation is concentrated near the center of the barrel or distributed near the edge. The closer one measures to a barrel, which usually dictates the time required to acquire data, the more these spatial variations in the source distribution will affect the calculated activity of each isotope. This paper will focus on showing the use of CZT imaging spectrometers to characterize complicated radiation source terms. The radiation images are used to determine where the source term should be defined in a radiation transport model that calculates the expected number of photopeak counts for each isotope detected. This is used to calculate the activity of the source. The transport model is used to determine the attenuation of the radiation source term through distance and shielding material, but the detection efficiency is based solely on radiation measurement data. These measurements are taken with a robotic source positioning device that allows for detailed directional efficiency calibration. It is a fully automated system where a detector is loaded into the device and all of the efficiency curves are captured as a function of direction by creating new measurements for each location the robot positions the source. These measurements are tagged with the true source location and the efficiency curve is calculated for each measurement. This is used to create a response function matrix as a function of energy and incident direction which is used to convert the direction dependent flux on the detector head determined from the simulation model to the expected number of counts per unit activity of each isotope of interest. The results of these source term reconstructions in both the spatial and spectral domain will be shown. The impact of improper specification of the source term will be shown for a few standard waste characterization scenarios to demonstrate the importance of proper source location determination. Finally, the underlying calibration method and some sample efficiency curves as a function of direction will be shown to demonstrate the importance of calibrating out directional response functions in imaging devices (which often have a strong forward sensitivity bias). (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2026

Mapping the Perseus galaxy cluster with XRISM: Gas kinematic features and their implications for turbulence

We present extended gas kinematic maps of the Perseus cluster based on a combination of five new XRISM/Resolve pointings observed in 2025 with four performance verification datasets from 2024, totaling a net exposure of 745 ks. To date, Perseus remains the only cluster that has been extensively mapped out to ≃0.7 r 2500 by XRISM/Resolve, while simultaneously offering sufficient spatial resolution to resolve gaseous substructures driven by mergers and active galactic nucleus (AGN) feedback. Our observations cover multiple radial directions and a broad range of dynamical scales, enabling us to characterize the kinematic properties of the intracluster medium up to a scale of ∼500 kpc. In the measurements, we detected high-velocity dispersions (≃300km s −1 ) in the eastern region of the cluster that are spatially coincident with the extended X-ray surface brightness excess and correspond to a nonthermal pressure fraction of ≃7 − 13%. The velocity field outside the AGN-dominant region can be effectively described by a single, large-scale kinematic driver based on the velocity structure function, which statistically favors an energy injection scale of at least a few hundred kpc. The estimated turbulent dissipation energy is comparable to the gravitational potential energy released by a recent merger, implying a significant role of turbulent cascade in the merger energy conversion. In the bulk velocity field, we observed a dipole-like pattern along the east-west direction with an amplitude of ≃ ± 200 − 300 km s −1 , indicating rotational motions induced by the recent merger event. This feature constrains the viewing direction to ≃30° −50° relative to the normal of the merger plane. Our hydrodynamic simulations suggest that Perseus has experienced at least two energetic mergers since redshift z ∼ 1, the most recent of which is associated with the radio galaxy IC310, in agreement with recent SRG/eROSITA findings. This study showcases exciting scientific opportunities for future missions with high-resolution spectroscopic capabilities (e.g., HUBS, LEM, and NewAthena).

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

Thermal property characterization of phase change materials in building applications: A systematic review of fundamentals, recent progress, and future directions

Phase change materials (PCMs) can reduce building peak loads and enable demand-responsive thermal energy storage (TES), but their deployment depends on reliable measurement and interpretation of thermal properties across laboratory, intermediate, and application scales. Here, this review systematically examines characterization methods, testing protocols, and recent advances for neat PCMs and PCM composites, emphasizing thermal conductivity, enthalpy-related properties (phase change temperature, latent heat, specific heat), and cycling stability. For thermal conductivity, we compare steady-state and transient techniques and note limitations when phase transition and contact resistance affect measurements. For enthalpy–temperature characterization, we discuss differential scanning calorimetry together with intermediate- and bulk-scale methods, including T-history, heat flow meter testing, and three-layer calorimetry (3LC), to generate application-relevant enthalpy–temperature profiles. Cycling stability is organized into four experimental families: thermoelectric–air, fully thermoelectric, water-bath, and in situ chamber approaches, with attention to separating reversible supercooling from true degradation such as phase segregation. We highlight emerging noncontact diagnostics, including infrared thermography and embedded sensing, for spatially resolved validation and multiscale interpretation. Finally, we review the growing use of AI and machine learning for property prediction, inverse characterization from experimental signals, and real-time state estimation in building-integrated TES. Key needs include harmonized protocols, interlaboratory benchmarking, uncertainty reporting, and metadata-rich datasets to accelerate reproducible PCM qualification for grid-flexible buildings.

AI↗

DOE OSTI2022

Bragg edge imaging (BEI) of B12W and M8N socket sections of the Arecibo telescope

From neutron user principal investigator: We kindly request the public release of three neutron imaging datasets through ONCat. All datasets were collected from two forensic specimens, B12W and M8N, sectioned from zinc-filled steel-wire sockets recovered from the collapsed Arecibo Telescope. The dataset titled “Neutron radiographs of B12W and M8N socket sections of the Arecibo telescope” contains normalized two-dimensional (2D) neutron radiographs of the specimens, showing the geometry and spatial distribution of the steel wires embedded within the zinc matrix, as well as internal features such as voids and cracks. The dataset titled “Neutron computed tomography of B12W and M8N socket sections of the Arecibo telescope” contains normalized 2D neutron projection images acquired over a range of specimen rotation angles for one selected region of each specimen. These projection images were used to reconstruct three-dimensional (3D) tomographic volumes that reveal the embedded-wire geometry and internal defects. The dataset titled “Bragg edge imaging (BEI) of B12W and M8N socket sections of the Arecibo telescope” contains six time-of-flight (TOF) neutron imaging datasets, three from each specimen, acquired at regions of interest selected based on the radiographs. The spatially resolved 2D TOF images show the zinc matrix and embedded steel wires, and the wavelength-dependent neutron transmission data were used to characterize crystallographic texture within the zinc. All components and their condition are in the public domain as they are the property of the National Science Foundation (NSF). The neutron imaging data, part geometries, and detailed forensic information have been widely published in the Arecibo Telescope Collapse Forensic Report by Thornton Tomasetti Engineers and others (NASA report and NASEM report).

Bilheux, Hassina↗

DOE OSTI2021

Spatially dispersing Yu-Shiba-Rusinov states in the unconventional superconductor FeTe 0.55 Se 0.45

By using scanning tunneling microscopy (STM) we find and characterize dispersive, energy-symmetric in-gap states in the iron-based superconductor FeTe 0.55 Se 0.45 , a material that exhibits signatures of topological superconductivity, and Majorana bound states at vortex cores or at impurity locations. We use a superconducting STM tip for enhanced energy resolution, which enables us to show that impurity states can be tuned through the Fermi level with varying tip-sample distance. We find that the impurity state is of the Yu-Shiba-Rusinov (YSR) type, and argue that the energy shift is caused by the low superfluid density in FeTe 0.55 Se 0.45 , which allows the electric field of the tip to slightly penetrate the sample. We model the newly introduced tip-gating scenario within the single-impurity Anderson model and find good agreement to the experimental data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Tools for uranium characterization in carbonate samples: case studies of natural U–Pb geochronology reference materials

Laser ablation U–Pb analyses of carbonate (LAcarb) samples has greatly expanded the potential for U–Pb dating to a variety of carbonate-producing settings. Carbonates that were previously considered impossible to date using isotope dilution methods may preserve radiogenic domains that can be dated using spatially resolved laser ablation geochronology techniques. Work is ongoing to identify reference materials and to consider best practices for LAcarb. In this study we apply standard and emerging characterization tool sets on three natural samples with the dual goal of enhancing the study of carbonates and establishing a new set of well-characterized natural reference materials for LAcarb studies. We start with the existing carbonate reference material WC-1 from the Permian Reef Complex of Texas, building on the published description to offer a deeper look at U and associated trace elements. We consider a tufa sample from the Miocene Barstow Formation of the Mojave Block, California, as a possible secondary calcite reference material due to its well-behaved U–Pb systematics. There are currently no natural dolomite standards. We present an unusual dolomite sample with very well-behaved U–Pb systematics from the Miocene of the Turkana Basin of Kenya as a possible dolomite reference material for LAcarb dating. In addition to using X-ray fluorescence (XRF) mapping and spectroscopy to better understand U in these natural samples, we have analyzed multiple aliquots of each of them for 87 Sr/ 86 Sr by thermal ionization mass spectrometry (TIMS). The Sr isotope compositions are analytically homogeneous within petrographically homogeneous regions of all three samples, and thus these materials could be used as Sr isotope standards as well. While not part of the current contribution, this combination could streamline simultaneous LA analyses of 87 Sr/ 86 Sr and U–Pb geochronology.

36 MATERIALS SCIENCE↗

DOE OSTI2017

A fast integrated mobility spectrometer for rapid measurement of sub-micrometer aerosol size distribution, Part I: Design and model evaluation

This study discusses, a fast integrated mobility spectrometer (FIMS) was previously developed to characterize submicron aerosol size distributions at a frequency of 1 Hz and with high size resolution and counting statistics. However, the dynamic size range of the FIMS was limited to one decade in particle electrical mobility. It was proposed that the FIMS dynamic size range can be greatly increased by using a spatially varying electric field. This electric field creates regions with drastically different field strengths in the separator, such that particles of a wide diameter range can be simultaneously classified and subsequently measured. A FIMS incorporating this spatially varying electric field is developed. This paper describes the theoretical frame work and numerical simulations of the FIMS with extended dynamic size range, including the spatially varying electric field, particle trajectories, activation of separated particles in the condenser, and the transfer function, transmission efficiency, and mobility resolution. The influences of the particle Brownian motion on FIMS transfer function and mobility resolution are examined. The simulation results indicate that the FIMS incorporating the spatially varying electric field is capable of measuring aerosol size distribution from 8 to 600 nm with high time resolution. As a result, the experimental characterization of the FIMS is presented in an accompanying paper.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Characterization of Materials Used as Face Coverings for Respiratory Protection

Use of masks is a primary tool to prevent the spread of the novel COVID-19 virus resulting from unintentional close contact with infected individuals. However, detailed characterization of the chemical properties and physical structure of common mask materials is lacking in the current literature. In this study, a series of commercial masks and potential mask materials, including 3M Particulate Respirator 8210 N95, a material provided by Oak Ridge National Laboratory Carbon Fiber Technology Facility (ORNL/CFTF), and a Filti Face Mask Material, were characterized by a suite of techniques, including scanning electron microscopy, X-ray diffraction, Raman spectroscopy, and X-ray photoelectron spectroscopy. Wetting properties of the mask materials were quantified by measurements of contact angle with a saliva substitute. Mask pass-through experiments were performed using a dispersed metal oxide nanoparticle suspension to model the SARS-CoV-2 virus, with quantification via spatially resolved X-ray fluorescence mapping. Notably, all mask materials tested provided a strong barrier against respiratory droplet breakthrough. The comparisons and characterizations provided in this study provide useful information when evaluating mask materials for respiratory protection.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Study of aluminum particle combustion in solid propellant plumes using digital in-line holography and imaging pyrometry

The combustion of molten metals is an important area of study with applications ranging from solid aluminized rocket propellants to fireworks displays. Our work uses digital in-line holography (DIH) to experimentally quantify the three-dimensional position, size, and velocity of aluminum particles during combustion of ammonium perchlorate (AP) based solid-rocket propellants. Additionally, spatially resolved particle temperatures are simultaneously measured using two-color imaging pyrometry. To allow for fast characterization of the properties of tens of thousands of particles, automated data processing routines are proposed. In using these methods, statistics from aluminum particles with diameters ranging from 15 to 900 µm are collected at an ambient pressure of 83 kPa. In the first set of DIH experiments, increasing initial propellant temperature is shown to enhance the agglomeration of nascent aluminum at the burning surface, resulting in ejection of large molten aluminum particles into the exhaust plume. The resulting particle number and volume distributions are quantified. In the second set of simultaneous DIH and pyrometry experiments, particle size and velocity relationships as well as temperature statistics are explored. The average measured temperatures are found to be 2640 ± 282 K, which compares well with previous estimates of the range of particle and gas-phase temperatures. The novel methods proposed here represent new capabilities for simultaneous quantification of the joint size, velocity, and temperature statistics during the combustion of molten metal particles. The proposed techniques are expected to be useful for detailed performance assessment of metalized solid-rocket propellants.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Neutron imaging the spatial progression of chemical oxidation of lithium-ion cathode material in a packed bed reactor

Emerging electrochemical systems relevant to energy applications including redox targeted flow batteries rely on chemical redox of solid electroactive materials using dissolved redox couples. One configuration to facilitate contact between the redox shuttles and solid material which is volume efficient is a packed bed reactor. While methods have been reported to assess the overall progression by analysis of the packed bed reactor effluent, herein analysis of the spatial progression of the chemical redox will be reported. Combination of neutron and x-ray tomography enabled assessing the pore and particle structure in the packed bed reactor and the spatial homogeneity of the reaction at different overall extents of conversion of the reactor bed. Finally, these characterization tools provide methods to probe the chemical redox processes occurring within the reactor environment.

25 ENERGY STORAGE↗

DOE OSTI2026

Multiscale Characterization of Electrode-Induced Degradation in Perovskite Solar Cells

The stability of metal-halide-perovskite (MHP) solar cells must be understood and improved for the commercial viability of MHP technologies. Here, we apply multiscale characterization methods to study degradation modes, specifically electrode corrosion, for p-i-n MHP partial device stacks and full devices that are stored in the dark under an inert atmosphere. Our multiscale characterization approaches include full-device electro-optical performance using current-voltage (JV) curves and spatial imaging with electroluminescence (EL) and photoluminescence (PL). We further correlate interface properties using cross-sectional Kelvin probe force microscopy, which maps the nanoscale electric field properties, and electron microscopy, which demonstrates structural and chemical features. Devices stored as a full device stack degrade primarily by metal (Ag) electrode diffusion into the absorber, with formation of AgI byproducts and Ag accumulation near the indium tin oxide (ITO) contact. This causes decomposition of the perovskite absorber domains, loss of the potential drop at the electron transport layer (ETL)/perovskite interface near the metal contact, and increased equivalent resistance at the perovskite/hole transport layer (HTL) interface near the ITO contact. The devices stored without metal show a different degradation pathway dominated by corrosion of the ITO, creating voids at the ITO electrode surface with diffusion of In and Sn into the absorber. We conclude that metal electrode-induced degradation is the most severe degradation pathway under dark storage, but that ITO corrosion and absorber instability must also be mitigated. We further demonstrate mitigation of these degradation pathways by changes to the device stack, including a SnO x blocking layer at the ETL side and replacing ITO with FTO at the HTL side. These results provide a useful demonstration of specific dark degradation pathways at each electrode interface, as well as a unique multiscale example that links degradation of chemical, structural, and electrical interface properties to the full-device electro-optical characteristics.

14 SOLAR ENERGY↗

DOE OSTI2024

Estimates of Lake Nitrogen, Phosphorus, and Chlorophyll‐ a Concentrations to Characterize Harmful Algal Bloom Risk Across the United States

Abstract Excess nutrient pollution contributes to the formation of harmful algal blooms (HABs) that compromise fisheries and recreation and that can directly endanger human and animal health via cyanotoxins. Efforts to quantify the occurrence, drivers, and severity of HABs across large areas is difficult due to the resource intensive nature of field monitoring of lake nutrient and chlorophyll‐aconcentrations. To better characterize how nutrients interact with other environmental factors to produce algal blooms in freshwater systems, we used spatially explicit and temporally matched climate, landscape, in‐lake characteristic, and nutrient inventory data sets to predict nutrients and chlorophyll‐aacross the conterminous US (CONUS). Using a nested modeling approach, three random forest (RF) models were trained to explain the spatiotemporal variation in total nitrogen (TN), total phosphorus (TP), and chlorophyll‐aconcentrations across US EPA's National Lakes Assessment (n = 2,062). Concentrations of TN and TP were the most important predictors and, with other variables, the RF model accounted for 68% of variation in chlorophyll‐a. We then used these RF models to extrapolate lake TN and TP predictions to lakes without nutrient observations and predict chlorophyll‐afor ∼112,000 lakes across the CONUS. Risk for high chlorophyll‐aconcentrations is highest in the agriculturally dominated Midwest, but other areas of risk emerge in nutrient pollution hot spots across the country. These catchment and lake‐specific results can help managers identify potential nutrient pollution and chlorophyll‐ahot spots that may fuel blooms, prioritize at‐risk lakes for additional monitoring, and optimize management to protect human health and other environmental end goals.

Environmental Sciences & Ecology↗

DOE OSTI2023

Visualizing interfacial collective reaction behaviour of Li–S batteries

Benefiting from high energy density (2,600 Wh kg -1 )) and low cost, lithium-sulfur (Li-S) batteries are considered promising candidates for advanced energy-storage systems. Despite tremendous efforts in suppressing the long-standing shuttle effect of lithium polysulfides, understanding of the interfacial reactions of lithium polysulfides at the nanoscale remains elusive. This is mainly because of the limitations of in situ characterization tools in tracing the liquid-solid conversion of unstable lithium polysulfides at high temporal-spatial resolution. There is an urgent need to understand the coupled phenomena inside Li-S batteries, specifically, the dynamic distribution, aggregation, deposition and dissolution of lithium polysulfides. Here, by using in situ liquid-cell electrochemical transmission electron microscopy, we directly visualized the transformation of lithium polysulfides over electrode surfaces at the atomic scale. Notably, an unexpected gathering-induced collective charge transfer of lithium polysulfides was captured on the nanocluster active-centre-immobilized surface. It further induced an instantaneous deposition of nonequilibrium Li2S nanocrystals from the dense liquid phase of lithium polysulfides. Without mediation of active centres, the reactions followed a classical single-molecule pathway, lithium polysulfides transforming into Li 2 S 2 and Li 2 S step by step. Molecular dynamics simulations indicated that the long-range electrostatic interaction between active centres and lithium polysulfides promoted the formation of a dense phase consisting of Li + and S n 2- (2 < n ≤ 6), and the collective charge transfer in the dense phase was further verified by ab initio molecular dynamics simulations. Finally, the collective interfacial reaction pathway unveils a new transformation mechanism and deepens the fundamental understanding of Li-S batteries.

25 ENERGY STORAGE↗

DOE OSTI2018

The chemical fingerprint of hair melanosomes by infrared nano-spectroscopy

In situ characterization of the chemical and structural properties of black and white sheep hair was performed with a spatial resolution of 25 nm using infrared nano-spectroscopy. Comparing data sets from two types of hair allowed us to isolate the keratin FTIR fingerprint and so mark off chemical properties of the hair's melanosomes. From a polarization sensitive analysis of the nano-FTIR spectra, we showed that keratin intermediate filaments (IFs) present anisotropic molecular ordering. In stark contrast with white hair which does not contain melanosomes, in black hair, we spatially resolved single melanosomes and achieved unprecedented assignment of the vibrational modes of pheomelanin and eumelanin. The in situ experiment presented here avoids harsh chemical extractive methods used in previous studies. Lastly, our findings offer a basis for a better understanding of the keratin chemical and structural packing in different hair phenotypes as well as the involvement of melanosomes in hair color and biological functionality.

36 MATERIALS SCIENCE↗