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At least 271 records · Page 15

Emissions Characterization for Ammonia Fuel Blends in an Enclosed Swirl-Stabilized Diffusion Burner

This study investigates ammonia flames using the enclosed Sydney swirl burner (ESSB), focusing on detailed global emissions measurements. Emissions were measured via Fourier-transform-infrared (FTIR) spectrometer, utilizing a heated, long-path absorption cell. Hot, wet measurements of pertinent species were collected, and concentrations were determined via lineshape fitting in conjunction with the HITRAN database. Results show that partially cracked ammonia compositions yield lower emissions compared to pure NH3/H2, and small amounts of NH3 addition to CH4-containing fuel blends exhibit high levels of NOx and CO, with measurable HCN and unburnt CH4. Equilibrium calculations suggest trade-offs between chemical timescale, heat loss, and mixing. Future work will explore emissions sampling procedures and expand analysis using chemical reactor network modelling.

ammonia combustion↗

Development of Fixtures and Methods to Assess the Durability of Balance of Systems Components

The degradation of photovoltaic (PV) balance of systems (BoS) components is not well studied, but the consequences include offline modules, strings, and inverters; system shutdown; arc faults; and fires. A utility provider experienced a ~30% failure rate in their power transfer chain, originally attributed to branch connectors. Field-failed specimen assemblies were, therefore, examined, consisting of cable connector, branch connector, and discrete fuse components. In this study, unused field-vintage specimens are examined using a benchtop prototype fixture to identify the most influential environmental stressors on BoS components as well as the effect of external mechanical perturbation. The prototype fixture was used to develop a perturbation capability for future use in the combined-accelerated stress testing chamber. The benchtop experiments were also used to develop the in-situ data acquisition of specimen current, voltage, and temperature. A significant increase in operating temperature (~100 °C from ~40 °C) and a different failure mode (arcing at the metal pins rather than overheating of the fuse filament) were observed promptly once periodic mechanical perturbation was applied. The current at failure was decreased from 35 A (measured for static specimens, with failure occurring in the fuses) to 15 A (for tests with mechanical perturbation, with failure at the male/female metal pin connection). After initial examination using X-ray computed tomography, the external plastic was machined away from failed specimens to allow for failure analysis, including the extraction of the internal convolute springs for morphological examination (optical and electron microscopy). Chemical composition analysis included energy-dispersive X-ray spectroscopy, differential scanning calorimetry, and Fourier transform infrared spectroscopy.

14 SOLAR ENERGY↗

Evaluating the Durability of Balance of Systems Components Using Combined-Accelerated Stress Testing

The degradation of photovoltaic (PV) balance of systems (BoS) components is not well-studied, but the consequences include: offline-modules, -strings, -inverters; system shutdown; arc-faults; and fires. A utility provider experienced a ~30% failure rate in their power transfer chain, attributed to branch connectors. Field-failed specimen assemblies were therefore examined, consisting of cable connector, branch connector and discrete fuse components. Unused field-vintage specimens are presently being examined using combined-accelerated stress testing (C-AST) to clarify the most influential environmental stressors as well as the effect of external mechanical perturbation. A benchtop prototype fixture was used to develop the perturbation capability for C-AST. The benchtop experiments were also used to develop the in-situ data acquisition of specimen: current, voltage, and temperature. A significant increase in operating temperature, ~100 deg C from ~40 deg C, and a different failure mode was observed immediately once periodic mechanical perturbation was applied. The current at failure was decreased from 35 A (with failure occurring in the fuses) to 15 A (failure at the male/female metal pin connection). After initial examination using X-ray computed tomography, the external plastic was machined away from failed specimens to allow failure analysis, including the extraction of the internal convolute springs for morphological examination (optical- and electron-microscopy). Chemical composition analysis included: energy-dispersive X-ray spectroscopy, differential scanning calorimetry, and Fourier transform infrared spectroscopy.

balance of systems↗

High-resolution Chemical Abundances of the Nyx Stream

Abstract Nyx is a nearby, prograde, and high-eccentricity stellar stream physically contained in the thick disk, but its origin is unknown. Nyx could be the remnant of a disrupted dwarf galaxy, in which case the associated dark matter substructure could affect terrestrial dark matter direct-detection experiments. Alternatively, Nyx could be a signature of the Milky Way’s disk formation and evolution. To determine the origin of Nyx, we obtained high-resolution spectroscopy of 34 Nyx stars using Keck/HIRES and Magellan/MIKE. A differential chemical abundance analysis shows that most Nyx stars reside in a metal-rich ([Fe/H] > −1) high- α component that is chemically indistinguishable from the thick disk. This rules out the originally suggested scenario that Nyx is the remnant of a single massive dwarf galaxy merger. However, we also identify 5 substantially more metal-poor stars ([Fe/H] ∼ −2.0) whose chemical abundances are similar to those of the metal-weak thick disk. It remains unclear how stars that are chemically identical to the thick disk can be on such prograde, high-eccentricity orbits. We suggest two most likely scenarios: that Nyx is the result of an early minor dwarf galaxy merger, or that it is a record of the early spin-up of the Milky Way disk—although neither perfectly reproduces the chemodynamic observations. The most likely formation scenarios suggest that future spectroscopic surveys should find Nyx-like structures outside of the solar neighborhood.

79 ASTRONOMY AND ASTROPHYSICS↗

Critical length scales for chemical heterogeneity at Cu/Nb 3D interfaces by atom probe tomography

Cu/Nb nanocomposites containing sharp, two-dimensional (2D) interfaces have outstanding strength but limited deformability. In contrast, Cu/Nb with three dimensional (3D) biphase interfaces exhibiting crystallographic, topological, and chemical variations in all spatial dimensions overcomes this limitation by simultaneously enhancing material strength and deformability. Here, while structural characterization of 3D interfaces has been performed to understand their mechanical behavior, three dimensional chemical characterization of such interfaces is lacking. In this work we quantify the local chemistry of 3D interfaces in Cu/Nb nanocomposites using atom probe tomography (APT). Our analysis demonstrates chemical heterogeneities along all spatial dimensions in 3D interfaces, establishes the length scale of such features, and quantifies the morphology of 3D interfaces. 3D interface heterogeneities form by surface diffusion during physical vapor deposition (PVD), suggesting that deposition parameters can be used to control interface structure and provide unique ways to explore processing-structure-property relationships in interface-dominated nanocomposites.

36 MATERIALS SCIENCE↗

Database of pharmacokinetic time-series data and parameters for 144 environmental chemicals

Time courses of compound concentrations in plasma are used in chemical safety analysis to evaluate the relationship between external administered doses and internal tissue exposures. This type of experimental data is rarely available for the thousands of non-pharmaceutical chemicals to which people may potentially be unknowingly exposed but is necessary to properly assess the risk of such exposures. In vitro assays and in silico models are often used to craft an understanding of a chemical’s pharmacokinetics; however, the certainty of the quantitative application of these estimates for chemical safety evaluations cannot be determined without in vivo data for external validation. To address this need, we present a public database of chemical time-series concentration data from 567 studies in humans or test animals for 144 environmentally-relevant chemicals and their metabolites (187 analytes total). All major administration routes are incorporated, with concentrations measured in blood/plasma, tissues, and excreta. We also include calculated pharmacokinetic parameters for some studies, and a bibliography of additional source documents to support future extraction of time-series. In addition to pharmacokinetic model calibration and validation, these data may be used for analyses of diferential chemical distribution across chemicals, species, doses, or routes, and for meta-analyses on pharmacokinetic studies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

High resolution microstructural, chemical studies and localized burnup analysis in an irradiated U–10Zr metallic fuel

This study involves high resolution characterization of a sodium bonded solid uranium (U)-10 wt% zirconium (Zr) metallic fuel irradiated in Fast Flux Test Facility (FFTF). The fuel centerline temperature during irradiation was estimated to be around 675 °C with the peak burnup 13.1 atomic percent. Samples for transmission electron microscopy (TEM) and atom probe tomography (APT) were prepared from different regions/zones in the fuel cross section radially to elucidate the microstructural changes and chemical redistribution of solute elements as well as fission products during irradiation experiment. TEM results indicate the irradiation in fast flux testing leads to the formation of extensive Zr-rich precipitates with varying sizes in the U–Zr fuel matrix. APT analysis performed to investigate redistribution of Zr, U and fission products along the radial direction of fuel pin showed Zr-rich precipitates entrapping the fission products in higher concentration as compared to the α-U phases. Here, the local burnup ( 235 U depletion) is found to be consistent, calculated by quantification of 235 U, 236 U and 238 U isotopes from mass spectrum obtained from APT along the radial direction. Zr-rich precipitation and its implication on fuel constitutional redistribution are discussed based on SEM, TEM and APT results.

APT↗

Chemical order transitions within extended interfacial segregation zones in NbMoTaW

Interfacial segregation and chemical short-range ordering influence the behavior of grain boundaries in complex concentrated alloys. In this study, we use atomistic modeling of a NbMoTaW refractory complex concentrated alloy to provide insight into the interplay between these two phenomena. Hybrid Monte Carlo and molecular dynamics simulations are performed on columnar grain models to identify equilibrium grain boundary structures. Here our results reveal extended near-boundary segregation zones that are much larger than traditional segregation regions, which also exhibit chemical patterning that bridges the interfacial and grain interior regions. Furthermore, structural transitions pertaining to an A2-to-B2 transformation are observed within these extended segregation zones. Both grain size and temperature are found to significantly alter the widths of these regions. An analysis of chemical short-range order indicates that not all pairwise elemental interactions are affected by the presence of a grain boundary equally, as only a subset of elemental clustering types are more likely to reside near certain boundaries. The results emphasize the increased chemical complexity that is associated with near-boundary segregation zones and demonstrate the unique nature of interfacial segregation in complex concentrated alloys.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Physical, Chemical, and Mineralogical Characterizations of MSWI Ash Product and Recommendations for Downstream Processing

The primary objectives of this project are to (1) systematically characterize MSWI ash, and (2) based on characterization findings, design preliminary flowsheets for downstream processing. To achieve these objectives, a total of ten tasks were completed, including sample collection, physical separation tests, liberation tests, synthetic MSWI ash preparation, elemental composition analysis, sequential chemical extraction, mineralogical characterization, pozzolanic activity characterization, thermal stability characterization, processing flowsheet design, TEA and T2M, and project performance reporting. Many useful findings and conclusions were obtained from the exhaustive efforts of this project from several different aspects, including: a) Valuable Metals in MSWI Ash: MSWI ash contains a diverse array of valuable metals. Based on potential recoverable values, the most valuable metals present in MSWI ash include Fe, Ti, Mn, Cu, Zn, V, Co, Ni, Sr, Sn, Ag, Mo, and Sc. Some of these metals have been identified as critical minerals by DOE and DOI, suggesting that MSWI is a promising feedstock for critical mineral recovery. Noticeable graphical and seasonable variations in the valuable metal content of MSWI ash were observed. Nevertheless, it was challenging to discern any clear, definitive patterns for conclusions from those observations. Compared with bottom ash, fly ash contains more volatile metals, such as Zn and Sn, but less nonvolatile metals, such as Fe, Mn, Cu, Zn, Co, and Ni. Mineralogical analyses showed that MSWI ash contains a substantial amount of calcium minerals, such as portlandite, lime, gypsum, and calcite. In addition, it was found that different types of valuable metals often exist in the same particles. b) Physical Separation of MSWI Ash: Both dry sieving and wet sieving were performed on MSWI ash. A notable disparity in the size distribution of the same material was observed when using the two different sieving methods. The disparity is due to the agglomeration of small particles. For the valuable metals investigated, no significant enrichment in a specific size fraction was observed, suggesting that it is challenging to preconcentrate the valuable metals through size fractionation. Due to the presence of ferromagnetic materials, such as Fe, most of the materials reported to the magnetic products obtained by dry magnetic separation. However, the enrichment effect is minimal due to the existence of particle agglomerates. Density separation at a cut-off density of 2.7 SG or higher led to noticeable enrichment of selected valuable metals, particularly Ti. The unburned carbon present in MSWI ash was effectively removed by flotation using diesel as the collector. A novel reagent scheme, Na2S plus cationic collectors, that can efficiently beneficiate nonferrous metals plus Co was developed. c) Liberation Tests: The particle size of MSWI ash was effectively reduced by grinding, and as a result, the encapsulated valuable metal particles (if any) were liberated to a certain degree. However, particle size reductions did not noticeably enhance the beneficiation performance using the physical separation methods, primarily due to the inefficiency of these methods in processing fine particles and/or a possibility that insufficient liberation is not a limiting factor for achieving satisfactory physical separation performance. Valuable metals were classified into water leachable, ion-exchangeable, acid soluble, reducible, oxidable, and insoluble forms. It was found that the distributions in the different categories, i.e., the occurrence modes of the valuable metals, were not affected by the particle size. d) Leaching Characteristics of Metals from MSWI Ash: Most of the valuable metals were extracted from the fly ash samples when using 1 M HCl or HNO3 as the lixiviant. The leaching reaction is a very fast process, which can reach equilibrium within the first 5 min. The releasing of Co, Ni and Ag are sensitive to leaching temperature, a higher recovery value could be obtained when using relatively higher leaching temperatures. The leachability of the valuable metals present in MSWI bottom ash is relatively lower than that of fly ash. Leaching recoveries increased with elevations in the acid concentration. Relatively high leaching recoveries were obtained for REEs, Mn, Co, Ni, Cu, and Zn using 1 M HCl or HNO3 as the lixiviant. Elevations in the reaction temperature noticeably increased the leachability of the valuable metals, whereas the leachability was barely influenced by oxidizing and reducing agents. Similar to fly ash, leaching valuable metals from bottom ash is a rapid process, with most of the leaching reaction completed within the first 5 minutes. e) Combusted iPhones: The original structure of iPhones was remained after treating at 400 ºC and 600 ºC, while after being treated at 800℃, the screen bent, and the back cover of iPhone melted. Increasing the combustion temperature to 1000℃, the screen scattered, and most of the components turned into ashes. Combustion enhanced the leachability of REEs, while the leachability of the other valuable metals, except for Zn, was barely affected. Most of the REEs present in the original iPhones occurred as oxidizable forms. With elevations in the combustion temperature up to 600 ºC, the oxidizable REEs were transformed to acid soluble forms. However, further elevations in temperature resulted in decreases in the acid soluble fraction and corresponding increases in the reducible and oxidizable forms. Additionally, combustion temperature also significantly altered the occurrence modes of other metals present in the iPhones. f) Synthetic MSWI Ash: It was found that in the absence of hydrogen peroxide, all the elements except for Si were leached to certain degrees. It is noteworthy that approximately 80% of Zn was leached with 1.2 M HCl. When hydrogen peroxide was added to the reaction system, noticeable increases in the leaching recovery of Fe, Mn, Co, Ni, and Cu were observed. The leaching recovery of Al and Si was barely affected by adding hydrogen peroxide. These results suggested that the majority of Zn in the synthetic MSWI ash existed as metal oxide, a portion of Fe, Mn, Co, Ni, and Cu existed as metal oxide, and Al and Si are associated with glasses which are difficult to leach. Additionally, the remaining Fe, Mn, Co, Ni, and Cu in the metallic form were efficiently oxidized in the presence of hydrogen peroxide. g) Pozzolanic Activity and Thermal Stability of MSWI Ash: MSWI fly ash has higher pozzolanic activity compared to the bottom ash sample, which indicates that the fly ash sample consumed more portlandite because of its smaller particle size as reactivity fundamentally relates to reaction surface area. However, after the recovery of valuable elements, the pozzolanic activity of both the valuable elements fraction and the less valuable elements-rich products decreased significantly, which means that the valuable elements recovery lowers the Ca(OH)2 consumption, thus leading to the low activity of SCM. h) Flowsheet Design for Metal Recovery from MSWI Ash: Based on the results of the comprehensive physical separation and acid leaching tests, circuits that enable the beneficiation of the valuable metals were developed. In these circuits, the valuable metals are recovered into nonferrous, ferrous, and other valuable metal concentrates, which are processed separately in the acid leaching step. The subsequent separation and purification steps are simplified due to the physical beneficiation step. In addition, the overall recovery cost is reduced since physical beneficiation is much cheaper compared with chemical processing. Using different technologies, such as selective precipitation and solvent extraction, a comprehensive hydrometallurgical circuit was designed, and compounds of Cu, Zn, Mn, Co, and Ni with a purity close to or even higher than 95% were successfully generated.

36 MATERIALS SCIENCE↗

Chemical short-range order in derivative Cr–Ta–Ti–V–W high entropy alloys from the first-principles thermodynamic study

The development of high-entropy alloys (HEAs) focuses on exploring compositional regions in multi-component systems with all alloy elements in equal or near-equal atomic concentrations. Initially it was based on the main idea that high mixing configurational entropy contributions to the alloy free energy could promote the formation of a single solid solution phase. By using the ab-initio based Cluster Expansion (CE) Hamiltonian model constructed for the quinary bcc Cr–Ta–Ti–V–W system in combination with Monte Carlo (MC) simulations, we show that the phase stability and chemical short-range order (SRO) of the equiatomic quinary and five sub-quaternary systems, as well as their derivative alloys, can dramatically change the order–disorder transition temperatures (ODTT) as a function of alloy compositions. In particular, it has been found, that the equiatomic quaternary Ta–Ti–V–W and Cr–Ta–Ti–W alloys had the lowest order–disorder transition temperature (500 K) among all the analysed equiatomic compositions. In all investigated alloy systems, the strongest chemical ordering has been observed between Cr and V, which led to the conclusion that decreasing the concentration of either Cr or V might be beneficial in terms of decreasing the ODTT. It also predicts that increasing concentration of Ti significantly decreases the ODTT. Our analysis of chemical SRO as a function of alloy composition allows to understand the microstructure evolution of HEAs as a function of temperature in excellent agreement with available experimental observations. Importantly, our free energy of mixing and SRO calculations predict that the origin of precipitates formed by Cr- and V-rich in the sub-quaternary Cr–Ta–V–W system is driven by the thermodynamics. The modelling results are in an excellent agreement with experimental observation of Cr and V segregation in the W 0.38 Ta 0.36 Cr 0.15 V 0.11 alloy which in turns shows an exceptional radiation resistance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The Development of Catalysts for Upgrading of Pyrolysis Vapor for Refinery Feedstocks and Intermediates: Cooperative Research and Development, CRADA Number CRD-12-00497 (Final Report)

Fast pyrolysis of biomass with vapor phase upgrading (VPU) can produce refinery feedstocks or intermediates that can meet the Department of Energy’s goal of cost-competitive hydrocarbon fuels by 2017. A key technical barrier for this technology is the lack of selective, cost effective catalysts that can produce high yields of fuel-appropriate hydrocarbons from the pyrolysis vapors. In overcoming this barrier, it will be important to engage leading catalyst development companies to devote their resources and expertise to the development of these materials. Thus, we propose a Cooperative Research and Development Agreement (CRADA) between the National Renewable Energy Laboratory (NREL), a world leader in biomass pyrolysis research and Johnson Matthey (JM), a world leader in the production of advanced catalyst materials to develop and test novel catalysts for efficient VPU. Through its Intercat Inc. subsidiary in Savannah, Ga., Johnson Matthey is internationally recognized as a leader in zeolite-based vapor phase upgrading in refinery duties and an emerging developer of biomass conversion technologies. The research and development efforts described in the proposed work will build upon existing collaborations between NREL and JM and play to the strengths of both institutions. NREL will analyze the composition of pyrolysis vapors as an input to catalyst design, screen and test catalysts, characterize the resulting oil and conduct techno-economic analysis. Catalyst samples will be produced and funded by JM. JM will design and synthesize catalysts, characterize fresh and used catalysts and develop catalyst supports needed to achieve commercially meaningful lifetimes. The project will span catalyst development and testing from the fundamental stage using quantum mechanical modeling and chemical reaction analysis to catalyst screening to integrated pilot studies.

09 BIOMASS FUELS↗

The chemical properties of the Milky Way’s on-bar and off-bar regions: evidence for inhomogeneous star formation history in the bulge

ABSTRACT Numerous studies of integrated starlight, stellar counts, and kinematics have confirmed that the Milky Way is a barred galaxy. However, far fewer studies have investigated the bar’s stellar population properties, which carry valuable independent information regarding the bar’s formation history. Here, we conduct a detailed analysis of chemical abundance distributions ([Fe/H] and [Mg/Fe]) in the on-bar and off-bar regions to study the azimuthal variation of star formation history (SFH) in the inner Galaxy. We find that the on-bar and off-bar stars at Galactocentric radii 3 kpc < rGC < 5 kpc have remarkably consistent [Fe/H] and [Mg/Fe] distribution functions and [Mg/Fe]–[Fe/H] relation, suggesting a common SFH shared by the long bar and the disc. In contrast, the bar and disc at smaller radii (2 kpc < rGC < 3 kpc) show noticeable differences, with relatively more very metal-rich ($\rm [Fe/H] \sim 0.4$) stars but fewer solar abundance stars in the bar. Given the three-phase star formation history proposed for the inner Galaxy in Lian et al., these differences could be explained by the off-bar disc having experienced either a faster early quenching process or recent metal-poor gas accretion. Vertical variations of the abundance distributions at small rGC suggest a wider vertical distribution of low-α stars in the bar, which may serve as chemical evidence for vertical heating through the bar buckling process. The lack of such vertical variations outside the bulge may then suggest a lack of vertical heating in the long bar.

Lian, Jianhui↗

Electron energy levels determining cathode electrolyte interphase formation

Cathode electrolyte interphase (CEI) has a significant impact on the performance of rechargeable batteries and is gaining increasing attention. Understanding the fundamental and detailed CEI formation mechanism is of critical importance for battery chemistry. Herein, a diverse of characterization tools are utilized to comprehensively analyze the composition of the CEI layer as well as its formation mechanism by LiCoO 2 (LCO) cathode. We reveal that CEI is mainly composed of the reduction products of electrolyte and it only parasitizes the degraded LCO surface which has transformed into a disordered spinel structure due to oxygen loss and lithium depletion. Based on the energy diagram and the chemical potential analysis, the CEI formation process has been well explained, and the proposed CEI formation mechanism is further experimentally validated. This work highlights that the CEI formation process is nearly identical to that of the anode-electrolyte-interphase, both of which are generated due to the electrolyte directly in contact with the low chemical potential electrode material. This work can deepen and refresh our understanding of CEI.

LiCoO2↗

Autoignition study of iso -cetane/tetralin blends at low temperature

iso-Cetane and tetralin are the two fuel components commonly considered in literature diesel surrogates, and are hydrocarbon classes representative of iso-alkanes and naphthoaromatics, respectively. Since both surrogate components are involved in the key reactions controlling the autoignition reactivity of diesel surrogates, autoignition studies of iso-cetane, tetralin, and their blending behavior at low temperatures can be helpful in developing/refining chemical kinetic models of diesel surrogates, in order to better predict diesel ignition response under low temperature combustion conditions. In this investigation, autoignition experiments of iso-cetane, tetralin, and their binary mixtures at varying blending ratios have been conducted in a rapid compression machine (RCM) in the temperature/pressure range of 630–930 K and 10–20 bar. For the neat fuel components, the newly-acquired RCM data have been compared with the literature experimental results at some overlapping conditions. In addition, a chemical kinetic model describing the oxidation of iso-cetane and tetralin compiled/updated from the diesel surrogate model developed by Lawrence Livermore National Laboratory is used to simulate the experimental datasets. It is shown that this model exhibits good agreement with the experimental results of tetralin and also predicts the total ignition delay times of iso-cetane at lower temperatures reasonably well. However, the current model fails to fully capture the increase of total ignition delay time with increasing amount of tetralin in the binary blends observed in the present RCM experiments. Therefore, chemical kinetic analyses of the current model are conducted to help identify possible reasons leading to the discrepancies between simulations and experiments. Furthermore, the chemical kinetic interactions between iso-cetane and tetralin are explored by including additional cross-reactions among iso-cetane, tetralin, and their fuel fragments in the current model to assess their effects on model predictions. As a result, based on the chemical kinetic analysis results, future direction for model refinements is discussed.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Unveiling the chemical fingerprint of phosphorus-rich stars: I. In the infrared region of APOGEE-2

The origin of phosphorus, one of the essential elements for life on Earth, is currently unknown. Prevalent models of Galactic chemical evolution (GCE) systematically underestimate the amount of P compared to observations, especially at low metallicities. The recently discovered P-rich ([P/Fe] ≳ 1.2 dex) and metal-poor ([Fe/H] ≃ –1.0 dex) giants further challenge the GCE models, calling current theories on stellar nucleosynthesis into question. Since the observed low-mass giants are not expected to produce their high P contents themselves, our primary goal is to find clues on their progenitor or polluter. By increasing the number of known P-rich stars, we aim to narrow down a statistically reliable chemical abundance pattern that defines these peculiar stars. In this way, we place more robust constraints on the nucleosynthetic mechanism that causes the unusually high P abundances. In the long term, identifying the progenitor of the P-rich stars may contribute to the search for the source of P in our Galaxy. We performed a detailed chemical abundance analysis based on the high-resolution near-infrared (H band) spectra from the latest data release (DR17) of the APOGEE-2 survey. Employing the BACCHUS code, we measured the abundances of 13 elements in the inspected sample, which is mainly composed of a recent collection of Si-enhanced giants. We also analyzed the orbital motions and compared the abundance results to possible nucleosynthetic formation scenarios, and also to detailed GCE models. These models were produced with the OMEGA+ chemical evolution code, using four different massive star yield sets to investigate different scenarios for massive star evolution. We enlarged the sample of confirmed P-rich stars from 16 to a group of 78 giants, which represents the largest sample of P-rich stars to date. The sample includes the first detection of a P-rich star in a Galactic globular cluster. Significant enhancements in O, Al, Si, and Ce, as well as systematic correlations among the studied elements, unveil the unique chemical fingerprint of the P-rich stars. In contrast, the high [Mg/Fe] and [(C+N)/Fe] found in some of the P-rich stars with respect to P-normal stars is not confirmed over the full sample because of the current uncertainties. Strikingly, the strong overabundance in the α-element Si is accompanied by normal Ca and S abundances. This is at odds with current stellar nucleosynthesis models of massive stars. Our analysis of the orbital motion showed that the P-rich stars do not belong to a locally specific population in the Galaxy. In addition, we confirm that the majority of the sample stars are not part of binary systems.

79 ASTRONOMY AND ASTROPHYSICS↗

Long-Term Structural and Chemical Stability of Carbon Electrodes in Vanadium Redox Flow Battery

Predicting the performance decay in carbon electrodes is critical to maximizing the longevity of redox flow battery (RFB) systems. This study investigates the effect of long-term cycling (over 8000 cycles) on the structural and chemical evolution of carbon electrodes. We find that the microstructural aspects such as graphitic stacking order and interlayer spacing along with overall morphological construct remains largely unchanged even after the prolonged cycling process. Conversely, significant changes in surface chemistry such as evolution of functional groups and point defects are evident from our combined multimodal spectroscopic and computational analysis. The XPS and FTIR analysis reveals chemical absorption of chloride counter anions at point defects within graphitic surface. Additionally, our results suggest that vanadium cation plays an important role in counter anion-carbon surface interaction and subsequently the surface chemistry evolutions. Our findings provide insights about surface chemical evolution that is critical for predicting electrode performance and longevity of RFB.

Modachur Sivakumar, Bhuvaneswari↗

Compound Specific Stable Isotope Signatures of Chemical Threat Agents: Incapacitants

In year 2 of this project (2017), our group focused on determining the causes of isotopic signatures in fentanyl. In order to better predict isotopic signatures in fentanyl, we analyzed the nitrogen isotope compositions of two key intermediates of fentanyl, NPP and ANPP. In addition, we analyzed additional fentanyl products produced using the Valdez route, along with five other alternative fentanyl routes. A new, more sensitive GC-C-IRMS method has been developed, which allows for compound specific isotope analysis of Chemical Attribution Signatures (CAS) in fentanyl.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

First-principles insights into Si substitution effects in Sm 2 (Fe,Si) 17 C x magnet

The partial substitution of Fe by Si enhances the phase stability of Sm 2 Fe 17 C x magnets with x > 1.0. Here, we elucidate the Si-substitution scheme and its impact on phase stability and magnetic properties in Sm 2 (Fe,Si) 17 C 3 from first-principles calculations and chemical bonding analysis. The calculated substitution energies for Si at various Fe sites are negative, indicating improved phase stability. Si preferentially substitutes Fe atoms at the 9d site in Sm 2 (Fe,Si) 17 C 3 while it tends to enter the Fe 18h site in Sm 2 (Fe,Si) 17 . This difference in site preference is attributed to the distinct chemical environments surrounding the Fe (Si) sites in the two compounds. Si substitution favors the formation of Sm–Si bonds while minimizing the Si–C and Si–Si interactions. Crystal orbital Hamilton populations and crystal orbital bond index calculations indicate that the partial replacement of Fe with Si strengthens the chemical bonding of Sm–Fe 3 (18f) and Sm–Fe 4 (18h) and improves overall phase stability in Sm 2 (Fe,Si) 17 C 3 . Beyond the dilution effect, Si substitution also reduces the magnetic moments of neighboring Fe atoms, a phenomenon linked to the strong Fe–Si bonding. These findings highlight the dual role of Si in modifying both the structural and magnetic characteristics of Sm 2 Fe 17 -based magnetic compounds.

Chemical bonding↗