Transient dynamics of a magnetic impurity coupled to superconducting electrodes: Exact numerics versus perturbation theory
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75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
SEARCH · Engineering Papers
Results for “impurity”
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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2D HSQC Chemical Shifts of Impurities from Biomass Pretreatment
Two dimensional (2D) heteronuclear single quantum coherence (HSQC) nuclear magnetic resonance (NMR) is a powerful analytical method which can be used to elucidate the structure of biomass. During processing, biomass is typically subjected to some form of chemical treatment which can be performed with a variety of compounds. The presence of these compounds, even in trace amounts, has the potential to contaminate the sample and lead to misinterpretation of the HSQC spectra. Here we report the chemical shifts of 29 compounds commonly used in biomass processing which have the potential to contaminate the biomass samples and lead to the misinterpretation of peaks associated with biomass (Populus trichocarpa ) pretreated via autohydrolysis. The identification of these chemical shifts could serve as a valuable tool in preventing errors in characterizing biomass via HSQC.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Lowering the Spectral Detection Threshold for Molecular Impurities in Gas Mixtures by Interference Multiplexing
We consider the most feasible ways to significantly improve the sensitivity of spectroscopic methods for detection and measurement of trace concentrations of greenhouse gas molecules in the atmosphere. The proposed methods are based on combining light fluxes from a number of spectral components of the specified molecule on the same photodetector, taking into account the characteristic features of the transmission spectrum of devices utilizing multipath interference effects.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Applying Improved Optical Recognition with Machine Learning on Sorting Cu Impurities in Steel Scrap
Annually, 20–55 million tons of electronic waste (e-waste) is produced worldwide (5% of all municipal solid waste). Although e-waste embodies only 2% of America’s municipal waste, it accounts for a significantly larger proportion of the heavy metals and flame retardants present in the waste stream. Currently, less than 20% of all e-waste is recycled in the United States because the heterogeneity of the feedstock limits the opportunity for reuse in high value products and processing of the waste itself is often too costly to justify handling. To address this concern, the aims of this study are: 1) to identify the major plastic and metal compositions within electronic shredder residue (ESR), 2) to formulate solvents and processing conditions to separate 90% of the plastics targeted from consumer shred ESR, and 3) to develop a process design model to estimate the cost and energy efficiency of the proposed solvent-based processing. In this study, a pre-sorted heterogeneous ESR feedstock (one where aluminum, magnetic components, and hazardous battery materials removed by an e-waste recycling facility) was used, with the major compositions of the ESR characterized. It was found that 25 wt.% of the feedstock was composed of plastics, 6 wt.% rubber, 27 wt.% printed circuit boards, 23% wire, and the remainder metals and capacitors. Within the plastic portion, polystyrene (PS, 40 wt.%), acrylonitrile butadiene styrene (ABS, 25 wt.%), and styrene-acrylonitrile (SAN, 9wt.%) were identified to compose the majority of the screened plastics using Fourier transform infrared spectroscopy (FTIR). Next, selective solvents were screened using Hansen Solubility Parameter Theory (HSP) for dissolving PS and ABS. The pre-screening results show that methylene chloride (dichloromethane, DCM) and tetrahydrofuran (THF) are capable of dissolving the most PS and ABS, while methanol (MeOH) and ethylene glycol (EG) are capable of precipitating the most PS and ABS. These solvents were subsequently used to recover polymers and remove. flame retardants within the ESR feedstock. By optimizing the dissolution time and the solvents used, the highest polymer dissolution yield (99 wt.%%) was achieved using DCM for 48 hr. Both pre-screened anti-solvents (MeOH and EG) showed the highest polymer precipitation yield (71 wt.%). In terms of flame retardant removal rate, EG was found to have a high phosphorus-containing flame retardant removal rate (up to 98%). Characterization shows that the proposed solvent-based processing can preserve a high molecular weight fraction of the polymers and effectively remove flame retardants. Cost analysis indicates that the amount of the solvent/anti-solvent recovered after the reaction would play a critical role in reducing the operating costs. The energy analysis shows that the proposed solvent-based processes can save up to 60% of the embodied energy used to manufacture plastics used in electronics (PS and ABS were used for calculations). The results from this project prove the potential of solvent-based processing to produce secondary materials (plastics and metals) from e-waste for cross-industry reuse.
36 MATERIALS SCIENCE↗
Nitrogen-doped carbon for selective pseudo-metal-free hydrodeoxygenation of 5-hydroxymethylfurfural to 2,5-dimethylfuran: Importance of trace iron impurity
Heteroatoms-doped carbon materials have recently emerged as effective catalysts for various chemical and electrochemical reactions. The free of metals especially noble metals reduces cost and eliminates issues like sintering or leaching of metals at elevated temperatures in solvents. In this work, selective hydrodeoxygenation (HDO) of 5-hydroxymethylfurfural (HMF) to 2,5-dimethylfuran (DMF) is for the first time achieved over simple nitrogen-doped carbon (N-C) catalysts. Further, at optimal reaction conditions, a 91% yield of DMF is obtained with excellent catalyst stability. Extensive characterization, including extended X-ray absorption fine-structure (EXAFS) and soft X-ray absorption spectroscopy (sXAS), model reactions, basic data science analysis, and DFT calculations suggest that ppm of Fe in particular FeN 3 sites formed in pyrolysis, rather than non-metallic elements, drive key steps such as H 2 activation and deoxygenation of –OH during HMF HDO.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Effect of Mg and Ni impurities on tritium diffusion in lithium ceramics through cluster dynamics simulations
This study investigates the impact of Mg and Ni doping on tritium diffusion in LiAlO 2 and LiAl 5 O 8 ceramics, that are used in tritium-producing burnable absorber rods (TPBARs). Utilizing Centipede simulations across a broad temperature range (500 K to 1250 K), we explore the interplay between defect dynamics, cluster formation, and tritium mobility. In LiAlO 2 , Mg doping significantly enhances tritium diffusivity by increasing tritium interstitial concentrations and diffusion coefficients of key species, thereby doubling the overall tritium diffusivity. Ni doping, while shifting the dominant defect to Li vacancies, maintains high tritium mobility due to the low binding energy of Li vacancy-tritium complexes, which ensures effective tritium migration. In LiAl 5 O 8 , Mg and Ni doping results in a slight reduction in the diffusion coefficients of key species, yet the dramatic increase in tritium interstitial concentrations compensates, leading to a net small increase in tritium diffusivity. In conclusion, the findings highlight the critical role of defects in tritium transport and the effect of Mg and Ni defects on the performance of these ceramics in demanding nuclear environments.
Cluster dynamics↗
Role of phosphorus impurities in decomposition of La 2 NiO 4 –La 0.5 Ce 0.5 O 2-δ oxygen electrode in a solid oxide electrolysis cell
This study explored the decomposition mechanism of a La 2 NiO 4 (LNO) phase in the La 2 NiO 4 –La 0.5 Ce 0.5 O 2-δ (LNO-LDC) oxygen electrode in a solid oxide electrolysis cell (SOEC) after testing at 800 °C. Scanning electron microscopy and scanning transmission electron microscopy examinations of the LNO-LDC oxygen electrode before and after testing were undertaken. Other than phosphorus contamination in the form of P-rich grains and P-rich deposits along all grain boundaries (GBs), LNO and LDC phases were intact without degradation in the as-fabricated electrode. However, mild to aggressive LNO phase decomposition triggered by the phosphorus poisoned GBs was observed after testing at 800 °C for 900 h. The evolution of the LNO phase decomposition was noted beginning with the exsolution of Ni into the surrounding LNO matrix and GBs, forming La-rich and Ni-rich phases correspondingly, in the LNO. Importantly, this study illustrates a detailed decomposition progress of the LNO phase at the atomic level under an SOEC operation condition, and sheds light on how to ameliorate the fabrication process of SOECs to enhance their performance and durability.
25 ENERGY STORAGE↗
Design of half-metallic properties induced by 2p impurities in ZnO nanosheet
We perform first-principles study on the electronic and magnetic properties of X-doped (X=Be, B, C, N) graphene-like ZnO nanosheet (NS). When one oxygen is substituted by X atom in ZnONS, X-induced spin polarizations led to transition from the semiconducting to half-metallic properties, with magnetic moments of 2.0, 1.0, 2.0, and 1.0 μ{sub B} per Be, B, C, and N dopant, respectively. The local magnetic moments are found to equal to unpaired electrons in the 2p spin states of the doping X atoms. While two oxygen atoms are substituted by X in ZnONS, the formation energy analysis indicates that X ions have a clear clustering tendency. Depending on distance between two X dopants, the ferromagnetic, antiferromagnetic or nonmagnetic states are all found in X-doped ZnONSs. More interestingly, for C and N doped cases, the half-metallic properties are robust independent on the doping concentrations, while Be or B doped systems would result in half-metallic to magnetic state transition as the doping concentrations increase. - Graphical abstract: Structure of ZnO NS employed to define various configurations of X-doped, as well as spin-density distribution of one Be-doped system. Highlights: ► X-induced spin polarizations result in half-metallicity. ► The local moments equal to unpaired electrons in 2p spin states of X atom. ► The FM, AFM, and NM states are all found in X-doped ZnONSs. ► The half-metallicity in C and N doped cases are robust.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Impact of seeded plasma impurities on D retention in RAFM steels
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54 ENVIRONMENTAL SCIENCES↗
Refining light impurity content estimates at the lower divertor based on experimental data in WEST
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70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Physical mechanisms for the transition from type-III to large ELMs induced by impurity injection on EAST
Transition from type-III to large-amplitude ELMs induced by neon injection has been observed in the EAST tokamak at overlapping q 95 space between large and small ELMs. With neon injection, pedestal density gradient shows a remarkable increase accompanied by some decrease of pedestal electron temperature, and consequently the pressure gradient increases moderately and edge bootstrap current has minimal change. Further experiment demonstrates that the occurrence of large ELMs after neon injection is highly correlated with the change in edge density. Linear peeling-ballooning stability analysis indicates that the large ELM case is more unstable than the type-III ELM case during the ELM transition. A scan of pedestal density gradient in linear stability analysis shows that the direct destabilizing effect of steep pedestal density gradient on peeling-ballooning instabilities via two-fluid effects could also facilitate the transition to large ELMs. In conclusion, these results could provide more insight into the role of pedestal density gradient on pedestal stability and ELM behavior.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Text Mining the Literature to Inform Experiments and Rationalize Impurity Phase Formation for BiFeO 3
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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Effect of H + Exchange and Surface Impurities on Bulk and Interfacial Electrochemistry of Garnet Solid Electrolytes
Contact loss and current constriction pose significant challenges at the Li metal interface of solid-state batteries. For garnet-structured Li 7 La 3 Zr 2 O 12 (LLZO), these effects are amplified by Li + /H + exchange and surface contamination reactions, which lead to conductivity losses and poor Li wetting. In this study, we utilize a variety of surface treatment processes across 37 cells to selectively induce proton exchange and contamination reactions in LLZO. The resulting bulk and surface chemistry is systematically characterized and correlated to changes in electrochemical properties. Additionally, we combine impedance analysis and finite element method modeling to deconvolute sources of impedance contributions at the Li metal interface. Specifically, we show that constriction impedance at the Li metal interface arises not solely from voids, but also from ionically-resistive surface contaminants. Further, these findings emphasize the connection between ionic conductivity and constriction, demonstrating that micron-scale ionically-resistive components increase constriction even with identical contact geometries. Finally, we leverage our comprehensive dataset to highlight unstable overpotential growth as a failure mechanism, additionally showing that the phase of a cell’s impedance is a sensitive indicator for the onset of interfacial instability. Overall, this study clarifies the impacts of proton exchange and surface contamination on electrochemical properties at the Li|solid electrolyte interface and elucidates insights that are generalizable to other solid-state battery systems.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Toward a Machine Learning Approach to Interpreting X-ray Spectra of Trace Impurities by Converting XANES to EXAFS
The fact that the photoabsorption spectrum of a material contains information about the atomic structure, commonly understood in terms of multiple scattering theory, is the basis of the popular extended X-ray absorption spectroscopy (EXAFS) technique. How much of the same structural information is present in other complementary spectroscopic signals is not obvious. Here we use a machine learning approach to demonstrate that within theoretical models that accurately predict the EXAFS signal, the extended near-edge region does indeed contain the EXAFS-accessible structural information. We do this by exhibiting deep operator neural networks (DeepONets) that have learned the relationship between the extended and near edge portions of the X-ray absorption spectrum to predict the former from the latter. We find that we can accurately predict the EXAFS spectrum between 6 and 14 Å –1 from the first 6 Å –1 (≈100 eV) of the absorption spectrum of Cu 2 + substitutional defects in the Fe 3+ mineral hematite (α-Fe 2 O 3 ). This surprising finding implies that theoretical analyses of X-ray absorption spectra could be implemented that extract the same conclusions as high-quality EXAFS studies from spectra collected over a much smaller range of photon energies. This relaxes a host of experimental limitations related to the X-ray source and measurement sample, including collection time, minimum dopant concentration, source brilliance, and energy range. We describe the theoretical data sets and DeepONet construction and show that the resulting DeepONets produce EXAFS that recovers linear combination fits to experimental data with accuracy approaching the original ab initio calculations. We discuss the implications of our findings for minor constituent characterization and for understanding the information content of spectroscopic data more broadly, including how this approach might be applied to measured experimental spectra. In conclusion, to encourage similar efforts, the simulated X-ray spectra, machine learning, and fitting code are publicly available.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
PbI 2 Reagent Impurities Catalyze Mixed-Cation Halide Perovskite Ink Degradation
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14 SOLAR ENERGY↗
Effects of electric field and shape on the ground state energy of an exciton bound to an ionized donor impurity in ellipsoidal quantum dots
The effects of electric field and shape on the ground state energy of an exciton bound to an ionized donor are studied in a weakly prolate (oblate) GaAs ellipsoidal quantum dot within the effective-mass approximation using a variational method in the framework of perturbation theory. Both the heavy-hole and light-hole excitons are considered. The results show that the energy shift not only depends on the electric field but also on the dot shape and size. The influence of the dot shape on the light hole case is more pronounced than that of the heavy hole case, but the influence of the electric field on the heavy hole case is more pronounced.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Optical density of states in ultradilute GaAsN alloy: Coexistence of free excitons and impurity band of localized and delocalized states
Optically active states in liquid phase epitaxy-grown ultra-dilute GaAsN are studied. The feature-rich low temperature photoluminescence spectrum has contributions from excitonic band states of the GaAsN alloy, and two types of defect states—localized and extended. The degree of delocalization for extended states both within the conduction and defect bands, characterized by the electron temperature, is found to be similar. The degree of localization in the defect band is analyzed by the strength of the phonon replicas. Stronger emission from these localized states is attributed to their giant oscillator strength.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗