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At least 1,603 records · Page 89

ORBITAL AND PHYSICAL PROPERTIES OF THE σ Ori Aa, Ab, B TRIPLE SYSTEM

We provide a complete characterization of the astrophysical properties of the σ Ori Aa, Ab, B hierarchical triple system and an improved set of orbital parameters for the highly eccentric σ Ori Aa, Ab spectroscopic binary. We compiled a spectroscopic data set comprising 90 high-resolution spectra covering a total time span of 1963 days. We applied the Lehman-Filhés method for a detailed orbital analysis of the radial velocity curves and performed a combined quantitative spectroscopic analysis of the σ Ori Aa, Ab, B system by means of the stellar atmosphere code FASTWIND. We used our own plus other available information on photometry and distance to the system for measuring the radii, luminosities, and spectroscopic masses of the three components. We also inferred evolutionary masses and stellar ages using the Bayesian code BONNSAI. The orbital analysis of the new radial velocity curves led to a very accurate orbital solution of the σ Ori Aa, Ab pair. We provided indirect arguments indicating that σ Ori B is a fast-rotating early B dwarf. The FASTWIND+BONNSAI analysis showed that the Aa, Ab pair contains the hottest and most massive components of the triple system while σ Ori B is a bit cooler and less massive. The derived stellar ages of the inner pair are intriguingly younger than the one widely accepted for the σ Orionis cluster, at 3 ± 1 Ma. The outcome of this study will be of key importance for a precise determination of the distance to the σ Orionis cluster, the interpretation of the strong X-ray emission detected for σ Ori Aa, Ab, B, and the investigation of the formation and evolution of multiple massive stellar systems and substellar objects.

79 ASTRONOMY AND ASTROPHYSICS↗

Advanced Characterization of Rare Earth Elements in Coal Utilization Byproducts

Rare earth elements (REE) in various forms (e.g., crystalline mineral phases; adsorbed/absorbed state on and into organic macerals, neoformed glass from flyash or bottom ash) from domestic feedstocks such as coal deposits to coal utilization byproducts (CUB) have the potential to reduce foreign REE dependence and increase domestic resource security. Characterization is critical for understanding environmental risks related to their fate and transport as well as determining the most practical and economical techniques for concentrating the REE and converting them into chemical stocks for manufacturing. Several complementary electron microscopy (SEM-EDS, EPMA-WDS, FIB-SEM, cathodoluminescence, and XRD) and post image processing techniques were used to understand REE transition from coal to CUB. Sites of interest were identified and imaged and respective elemental x-ray maps acquired and montaged. Pixel classification of SEM imagers was completed using image analysis techniques to quantify the distribution of REE associated features. Quantitative elemental analysis of phases were completed using EMPA-WDS followed by FIB-SEM. The FIB-SEM results were reconstructed into 3D volumes and features of interest (e.g. monazite) were analyzed to determine the structure and volumetric estimation of REEs and thus predict detrital REE phases to ICP-MS results. Trace minerals were identified as pyrite, zircon, REE-phosphates' (monazite, xenotime), and barite within the coal tailings. In CUB, amorphous aluminosilicates, iron oxide cenospheres, and calcium oxides were present; monazite appear to be unaltered and unaffected by the combustion process in these samples. Thermal decomposition may have occurred due to presence of detrital zircon and xenotime and subsequent thin Ca-oxide coating enriched in trace REEs.

Verba, Circe↗

Comprehensive, Quantitative Risk Assessment of CO 2 Geologic Sequestration (Final Technical Report)

A Quantitative Failure Modes and Effects Analysis (QFMEA) was developed to conduct comprehensive, quantitative risk assessments on CO 2 capture, transportation, and sequestration or use in deep saline aquifers, enhanced oil recovery operations, or enhanced coal bed methane operations. The model identifies and characterizes potential risks; identifies the likely failure modes, causes, effects and methods of detection; lists possible risk prevention and risk mitigation steps; estimates potential damage recovery costs, mitigation costs and costs savings resulting from mitigation; and ranks (prioritizes) risks according to the probability of failure, the severity of failure, the difficulty of early failure detection and the potential for fatalities. The QFMEA model generates the necessary information needed for effective project risk management. Diverse project information can be integrated into a concise, common format that allows comprehensive, quantitative analysis, by a cross-functional team of experts, to determine: What can possibly go wrong? How much will damage recovery cost? How can it be prevented or mitigated? What is the cost savings or benefit of prevention or mitigation? Which risks should be given highest priority for resolution? The QFMEA model can be tailored to specific projects and is applicable to new projects as well as mature projects. The model can be revised and updated as new information comes available. It accepts input from multiple sources, such as literature searches, site characterization, field data, computer simulations, analogues, process influence diagrams, probability density functions, financial analysis models, cost factors, and heuristic best practices manuals, and converts the information into a standardized format in an Excel spreadsheet. Process influence diagrams, geologic models, financial models, cost factors and an insurance schedule were developed to support the QFMEA model. Comprehensive, quantitative risk assessments were conducted on three (3) sites using the QFMEA model: (1) SACROC Northern Platform CO 2 -EOR Site in the Permian Basin, Scurry County, TX, (2) Pump Canyon CO 2 -ECBM Site in the San Juan Basin, San Juan County, NM, and (3) Farnsworth Unit CO 2 -EOR Site in the Anadarko Basin, Ochiltree County, TX. The sites were sufficiently different from each other to test the robustness of the QFMEA model.

54 ENVIRONMENTAL SCIENCES↗

Comparative accuracy of qualitative and quantitative 18F-FDG PET/CT analysis in detection of lymph node metastasis from anal cancer

Purpose: To compare the diagnostic performance of qualitative and quantitative 18F-FDG PET/CT in detection of regional and distant lymph node metastasis in patients with anal cancer. Methods: Between 2004 and 2017, 28 patients with anal cancer who had staging PET/CT and pathological assessment of suspicious lymph nodes were included. For qualitative analysis, positive lymph nodes were defined as uptake visually higher than the liver reference uptake. For quantitative study, lymph nodes were contoured to determine maximum standard uptake value (SUV{sub max}) and metabolic tumor volume (MTV). Receiver operating characteristic (ROC) curves were plotted to extract the optimal cut-offs and area under the curve (AUC) of SUV{sub max}, lesion to background (L/B) ratio, short axis diameter (SAD), and MTV of lymph nodes. Histopathologic analysis was a reference standard. Results: A total of 28 lymph nodes (24 inguinal, 2 external iliac, 1 internal iliac, and 1 paraaortic nodes) in 28 patients on PET/CT were included. With the qualitative visual analysis, 19 patients were categorized as positive for nodal metastasis with sensitivity, specificity, and accuracy of 85%, 75%, and 82%. The optimal SUV{sub max} and L/B ratio cut-offs were 2.6 and 1.0 with both sensitivity and specificity of 95% and 75% (AUC of SUV{sub max} = 0.893, AUC of L/B ratio = 0.912). Using the best cut-off of 1.6 cm for SAD and 3.65 cm{sup 3} for MTV, both sensitivity and specificity were 80% and 100% (AUC of SAD = 0.950, AUC of MTV = 0.931). Conclusions: SUV{sub max} optimization may be helpful in enhancing the diagnostic accuracy of 18F-FDG PET/CT in nodal staging patients with anal cancer.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Nanoscale Compositional Mapping of Commercial LiNi 0.8 Co 0.15 Al 0.05 O 2 Cathodes Using Atom Probe Tomography

Nickel-rich cathodes provide improved specific capacity that lead to higher gravimetric energy density, critical for electric vehicles. However, poor long-term capacity retention at elevated temperatures/high C-rates (the rate of charge and discharge on a battery) stem from material issues: surface phase changes, corrosive side reactions with the electrolyte, ion dissolution and propagation of cracks. Introducing dopants, developing nanoscale surface coatings and graded core-shell structures have all improved the electrochemical performance of nickel-rich cathodes. However, a material level understanding on the effect of Li composition and distribution in Ni-rich cathodes is limited, due to a lack of characterization methods available that can directly image Li at the nanoscale. Hence, it is critical to establish methods such as atom probe tomography (APT), having both nanometer scale spatial resolution and high compositional sensitivity to quantitatively analyze battery cathodes. To fully realize its potential as a method for quantitative compositional analysis of commercial Li-ion batteries, we provide a comprehensive description of the challenges in sample preparation and analyze the dependency of the analysis parameters, specifically laser pulse energy on the measured stoichiometry of elements in a high Ni content cathode material; LiNi 0.8 Co 0.15 Al 0.05 O 2 (NCA). In this work, our findings show the stoichiometry variations cannot be explained by charge state ratios or Ga implantation damage alone during FIB preparation, indicating that additional factors such as crystallographic orientation may need to be considered to achieve quantitative nanoscale compositional analysis of such battery cathodes using APT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Quantitative 14 N NMR with Monte Carlo Uncertainty Analysis of Nitrate/Nitrite in Alkaline Nuclear Waste

While monitoring of nitrate and nitrite concentrations is important for managing corrosion in nuclear waste systems, existing analytical methods are hindered by turbidity, spectral interference, and delays from sample handling. Here, we demonstrate quantitative 14 N nuclear magnetic resonance (qNMR) spectroscopy as a direct, matrix-tolerant approach for nitrate and nitrite detection at natural abundance. Monte Carlo resampling was integrated into the workflow to quantify random error, establish precision–time tradeoffs, and separate noise-limited uncertainty from systematic bias arising from shimming, transmitter offset, or excitation pulse conditions. Quantification of nitrate and nitrite were validated in controlled alkaline matrix challenges and in 18-component Hanford-type simulants. These results establish 14 N qNMR as a practical, uncertainty-bounded tool for monitoring redox-active nitrogen species in chemically complex environments and provide a generalizable framework for quantitative analysis of quadrupolar nuclei.

Graham, Trent R. [Pacific Northwest National Labor↗

Fine precipitation scenarios of AlZnMg(Cu) alloys revealed by advanced atomic-resolution electron microscopy study Part I: Structure determination of the precipitates in AlZnMg(Cu) alloys

Although they are among the most important precipitation-hardened materials for industry applications, the high-strength AlZnMg(Cu) alloys have thus far not yet been understood adequately about their underlying precipitation scenarios in relation with the properties. This is partly due to the fact that the structures of a number of different precipitates involved in electron microscopy in association with quantitative image simulations have to be employed; a systematic study of these hardening precipitates in different alloys is also necessary. In Part I of the present study, it is shown that there are five types of structurally different precipitates including the equilibrium η-phase precipitate. Using two state-of-the-art atomic-resolution imaging techniques in electron microscopy in association with quantitative image simulations, we have determined and clarified all the unknown precipitate structures. It is demonstrated that atomic-resolution imaging can directly suggest approximate structure models, whereas quantitative image analysis can refine the structure details that are much smaller than the resolution of the microscope. This combination is crucially important for solving the difficult structure problems of the strengthening precipitates in AlZnMg(Cu) alloys. - Highlights: Part I: • We determine and verify all the key precipitate structures in AlMgZn(Cu) alloys. • We employ aberration-corrected scanning transmission electron microscopy (STEM). • We use aberration-corrected high-resolution TEM (HRTEM) for the investigations. • We obtain atomic-resolution images of the precipitates and model their structures. • We refine all precipitate structures with quantitative image simulation analysis. Part II: • The hardening precipitates in AlZnMg alloys shall be classified into two groups. • Two precipitation scenarios coexist in the alloys. • The precipitation behavior of such an alloy depends on the alloy's composition. • Very detailed phase/structure transformations among the precipitates are revealed.

36 MATERIALS SCIENCE↗

Lunar and Planetary Science XXXV: The Future of Mars Surface Exploration

The session The Future of Mars Surface Exploration includes the following topics: 1) High Resolution Laser Scanning Techniques for Rock Abrasion and Texture Analyses on Mars and Earth; 2) Definitive Mineralogical Analysis of Mars Analog Rocks Using the CheMin XRD/XRF Instrument; 3) Quantitative Mineralogical Analysis of Mars Analogues Using CHEMIN Data and Rietveld Refinement; 4) In Situ Analytical Strategy for Mars Combining X-Ray and Optical Techniques; 5) In-Situ Dating on Mars: The Potential of OSL Dating; 6) Experiment of Dynamic Albedo of Neutrons (DAN): Searching for Water-rich Spots from the Rover on the Surface of Mars; and 7) Developing an Automated Science Analysis System for Mars Surface Exploration for MSL and Beyond.

Source record↗

Computer-aided breast MR image feature analysis for prediction of tumor response to chemotherapy

Purpose: To identify a new clinical marker based on quantitative kinetic image features analysis and assess its feasibility to predict tumor response to neoadjuvant chemotherapy. Methods: The authors assembled a dataset involving breast MR images acquired from 68 cancer patients before undergoing neoadjuvant chemotherapy. Among them, 25 patients had complete response (CR) and 43 had partial and nonresponse (NR) to chemotherapy based on the response evaluation criteria in solid tumors. The authors developed a computer-aided detection scheme to segment breast areas and tumors depicted on the breast MR images and computed a total of 39 kinetic image features from both tumor and background parenchymal enhancement regions. The authors then applied and tested two approaches to classify between CR and NR cases. The first one analyzed each individual feature and applied a simple feature fusion method that combines classification results from multiple features. The second approach tested an attribute selected classifier that integrates an artificial neural network (ANN) with a wrapper subset evaluator, which was optimized using a leave-one-case-out validation method. Results: In the pool of 39 features, 10 yielded relatively higher classification performance with the areas under receiver operating characteristic curves (AUCs) ranging from 0.61 to 0.78 to classify between CR and NR cases. Using a feature fusion method, the maximum AUC = 0.85 ± 0.05. Using the ANN-based classifier, AUC value significantly increased to 0.96 ± 0.03 (p < 0.01). Conclusions: This study demonstrated that quantitative analysis of kinetic image features computed from breast MR images acquired prechemotherapy has potential to generate a useful clinical marker in predicting tumor response to chemotherapy.

60 APPLIED LIFE SCIENCES↗

Portable Dew Point Mass Spectrometry System for Real-Time Gas and Moisture Analysis

A portable instrument incorporates both mass spectrometry and dew point measurement to provide real-time, quantitative gas measurements of helium, nitrogen, oxygen, argon, and carbon dioxide, along with real-time, quantitative moisture analysis. The Portable Dew Point Mass Spectrometry (PDP-MS) system comprises a single quadrupole mass spectrometer and a high vacuum system consisting of a turbopump and a diaphragm-backing pump. A capacitive membrane dew point sensor was placed upstream of the MS, but still within the pressure-flow control pneumatic region. Pressure-flow control was achieved with an upstream precision metering valve, a capacitance diaphragm gauge, and a downstream mass flow controller. User configurable LabVIEW software was developed to provide real-time concentration data for the MS, dew point monitor, and sample delivery system pressure control, pressure and flow monitoring, and recording. The system has been designed to include in situ, NIST-traceable calibration. Certain sample tubing retains sufficient water that even if the sample is dry, the sample tube will desorb water to an amount resulting in moisture concentration errors up to 500 ppm for as long as 10 minutes. It was determined that Bev-A-Line IV was the best sample line to use. As a result of this issue, it is prudent to add a high-level humidity sensor to PDP-MS so such events can be prevented in the future.

Arkin, C.↗

Role of Water During Crystallization of Amorphous Cobalt Phosphate Nanoparticles

The transformation of amorphous precursors into crystalline solids and the associated mechanisms are still poorly understood. We illuminate the formation and reactivity of an amorphous cobalt phosphate hydrate precursor and the role of water for its crystallization process. Amorphous cobalt phosphate hydrate nanoparticles (ACP) with diameters of ~20 nm were prepared in the absence of additives from aqueous solutions at low concentrations and with short reaction times. To avoid the kinetically controlled transformation of metastable ACP into crystalline Co 3 (PO 4 ) 2 × 8 H 2 O (CPO) its separation must be fast. The crystallinity of ACP could be controlled through the temperature during precipitation. A second amorphous phase (HT-ACP) containing less water and anhydrous Co 3 (PO 4 ) 2 was formed at higher temperature by the release of coordinating water. ACP contains approximately five molecules of structural water per formula unit as determined by thermal analysis (TGA) and quantitative IR spectroscopy. The Co 2+ coordination in ACP is tetrahedral, as shown by XANES/EXAFS spectroscopy, but octahedral in crystalline CPO. ACP is stable in the absence of water even at 500 °C. In the wet state, the transformation of ACP to CPO is triggered by the diffusion and incorporation of water into the structure. Lastly, quantitative in situ IR analysis allowed monitoring the crystallization kinetics of ACP in the presence of water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Opportunities and Limitations of Nuclear Magnetic Resonance Spectroscopy in Astrobiology

For decades, Nuclear Magnetic Resonance (NMR) spectroscopy has been utilized as a powerful tool in various scientific disciplines, most prominently in chemistry, to determine molecular structures or monitor reactions. While well established in various fields, NMR applications in astrobiology are still unclear. This work aims to explore the potential of NMR in astrobiology, highlighting strengths but also weaknesses. We illustrate capabilities of NMR with two applications: (1) recently developed methods for position-specific carbon isotope analysis of complex organics; and (2) well-established tools for performing quantitative compositional analysis of complex organic mixtures. By utilizing samples relevant to astrobiology, specifically the amino acid valine and analogue mixtures of organics, we showcase that molecules retain a source dependent and distinct intramolecular carbon isotope fingerprint. We demonstrate that compositional sample analysis provides an independent and complementary line of evidence pointing towards the origin of a molecule or mixture. Together, these NMR tools have the potential to support life detection efforts, and aid in distinguishing between biotic and abiotic samples. Finally, we discuss sensitivity, detection limits, the portability of NMR, and propose how integration with mass-spectrometry techniques will be imperative to enable more targeted and comprehensive analyses relevant to astrobiology, including in-situ analysis but also sample return missions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Autonomous Nanoparticle Synthesis Guided by In Situ Multiscale Structural Characterization

Autonomous synthesis platforms promise rapid exploration of vast parameter spaces; yet, integrating in situ structural characterization in closed-loop synthesis optimization remains challenging. We demonstrate a realization of such a closed-loop platform coupled with a droplet-flow microreactor, in situ X-ray scattering methods (SAXS/WAXS), and Gaussian process optimization to synthesize citrate-reduced Au nanoparticles with targeted characteristics. The system efficiently explored ∼19,000 synthesis recipes through 365 experiments, achieving precise control over size (4–60 nm) and polydispersity (σ < 0.11) across large citrate/gold ratios, exceeding traditional synthesis boundaries (1–10). Beyond confirming classical Turkevich–Frens trends, partial-dependence analysis revealed strong nonlinear coupling among precursor, citrate, and pH effects. Combining quantitative SAXS/WAXS analysis with electron microscopy characterization, we uncovered that crystallite size (d c ) and particle size (d) follow d c = 0.18d + β, where synthesis chemistry controls the intercept β while maintaining a universal slope. This parallel-band structure enables independent tuning of crystallite domain size at fixed particle diameter through a combination of chloride, gold precursor, citrate, and pH contributions (cross-validated Spearman ρ = 0.7 ± 0.1). High-resolution electron microscopy shows multiple lattice-fringe orientations within single particles, directly confirming polycrystalline domains and the ability to tune d c at the fixed d. The platform’s validation includes indistinguishable static versus flowing measurements, stable droplet transport at 100 °C, and <5% run-to-run variation, establishing a robust framework for mapping and controlling multiscale nanoparticle structure across expansive chemical spaces. In conclusion, the developed closed-loop platform can be applied to a borad range of nanosyntheis processes.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Scoping Study for Direct Power Extraction (DPE) Systems (Final Report)

NETL led a detailed scoping study of various direct power extraction systems and concepts for utility power generation. The study consisted of qualitative analysis along with quantitative techno-economic analysis of selected systems which use magnetohydrodynamic (MHD) power generators.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Advanced Concepts Office

Capabilities Overview: About the Advanced Concepts Office - ACO informs decision makers by providing rapid, Pre-Phase A concept designs and studies for space systems - Multi-disciplinary team representing all engineering disciplines - Work Pre-Phase A concept designs and studies - Analysis of alternatives - Quantitative technology assessments - Systems analysis and optimization

Eric C. Sholes↗

Sources of Technical Variability in Quantitative LC-MS Proteomics: Human Brain Tissue Sample Analysis.

To design a robust quantitative proteomics study, an understanding of both the inherent heterogeneity of the biological samples being studied as well as the technical variability of the proteomics methods and platform is needed. Additionally, accurately identifying the technical steps associated with the largest variability would provide valuable information for the improvement and design of future processing pipelines. We present an experimental strategy that allows for a detailed examination of the variability of the quantitative LC-MS proteomics measurements. By replicating analyses at different stages of processing, various technical components can be estimated and their individual contribution to technical variability can be dissected. This design can be easily adapted to other quantitative proteomics pipelines. Herein, we applied this methodology to our label-free workflow for the processing of human brain tissue. For this application, the pipeline was divided into four critical components: Tissue dissection and homogenization (extraction), protein denaturation followed by trypsin digestion and SPE clean-up (digestion), short-term run-to-run instrumental response fluctuation (instrumental variance), and long-term drift of the quantitative response of the LC-MS/MS platform over the 2 week period of continuous analysis (instrumental stability). From this analysis, we found the following contributions to variability: extraction (72%) >> instrumental variance (16%) > instrumental stability (8.4%) > digestion (3.1%). Furthermore, the stability of the platform and its’ suitability for discovery proteomics studies is demonstrated.

Environmental Molecular Sciences Laboratory↗

High-Temperature, Perhaps Silicic, Volcanism on Mars Evidenced by Tridymite Detection in High-SiO2 Sedimentary Rock at Gale Crater, Mars

The Mars Science Laboratory (MSL) rover, Curiosity, has been exploring sedimentary rocks within Gale crater since landing in August, 2012. On the lower slopes of Aeolis Mons (a.k.a. Mount Sharp), drill powder was collected from a high-silica (74 wt% SiO2) outcrop named Buckskin (BK). It was a surprise to find that the Buckskin sample contained significant amounts of the relatively rare silica polymorph tridymite. We describe the setting of the Buckskin sample, the detection of tridymite by the MSL Chemistry and Mineralogy (CheMin) X-ray diffraction instrument, and detection implications. Geologic setting: The Buckskin outcrop is part of the Murray formation exposed in the Marias Pass area. The formation was previously studied by CheMin in the Pahrump Hills member [1] where three samples of drill fines were analyzed (Confidence Hills (CH), Mojave2 (MJ) and Telegraph Peak (TP) [2]). Assuming approximately horizontal bedding, the Buckskin outcrop is approx.15 m stratigraphically above the bottom of the Pahrump Hills member. Mudstone, generally characterized by fine lamination, is the dominant depositional facies [1]. Buckskin Mineralogical and Chemical Composition: The CheMin instrument and XRD pattern analysis procedures have been previously discussed [3-6]. The diffraction pattern used for quantitative XRD analysis (Fig. 1) is the sum of the first 4 of 45 diffraction images. The remaining images are all characterized by both on-ring and off-ring diffraction spots that we attributed to poor grain motion and particle clumping. Coincident with particle clumping was a significant decrease in the intensity of the tridymite diffraction peaks (Fig. 2a). The derived mineralogical composition of the crystalline component (derived from the first 4 diffraction images) is given in Table 1. The tridymite is well-crystalline and its pattern is refined as monoclinic tridymite (Fig 1). Mineral chemical compositions were derived from XRD unit cell parameters or obtained from stoichiometry. The XRD-calculated amorphous component was 50 +/- 15 wt%. We constrained the value to 60 wt% because it is the minimum value necessary to give a positive Al2O3 concentration for the amorphous component using APXS data for the post-sieve dump pile (Table 2). The amorphous component has high SiO2 (approx.77 wt%) and high anion (SO3+P2O5+Cl ~10 wt%) concentrations. Calculation shows that a cation-anion balance is achieved if the cations in the amorphous component except SiO2 and TiO2, which do not readily form salts, are assumed to be present as amorphous mixed-cation sulfates, phosphates, and chlorides (or perchlorates/ chlorates).

Morris, R. V.↗