Thermal conductivity of Fe-Si alloys and thermal stratification in Earth?s core
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Zhang, Youjun↗
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Water‐Induced Diamond Formation at Earth's Core‐Mantle Boundary
Abstract The carbon and water cycles in the Earth's interior are linked to key planetary processes, such as mantle melting, degassing, chemical differentiation, and advection. However, the role of water in the carbon exchange between the mantle and core is not well known. Here, we show experimental results of a reaction between Fe 3 C and H 2 O at pressures and temperatures of the deep mantle and core‐mantle boundary (CMB). The reaction produces diamond, FeO, and FeH x , suggesting that water can liberate carbon from the core in the form of diamond (“core carbon extraction”) while the core gains hydrogen, if subducted water reaches to the CMB. Therefore, Earth's deep water and carbon cycles can be linked. The extracted core carbon can explain a significant amount of the present‐day mantle carbon. Also, if diamond can be collected by mantle flow in the region, it can result in unusually high seismic‐velocity structures.
Ko, Byeongkwan↗
Reassessment of Birch's Law on hcp‐Fe From Ultrasonic Sound Velocity Measurement and Implications on the Velocity Profiles of Earth's Inner Core
Here, we performed in situ X-ray diffraction and ultrasonic sound velocity measurements on hcp-Fe up to 15 GPa, 873 K in a multi-anvil apparatus. The elastic moduli and their pressure and temperature derivatives were determined by fitting the velocity and density data to the third-order finite strain equations, yielding K S0 = 169.0(57) GPa, K$^{′}_{S0}$ = 5.4(6), (∂K S /∂T) P = −0.031(3) GPa/K, G 0 = 104.5(27) GPa, G$^{′}_{0}$ = 1.7(2), (∂G/∂T) P = −0.060(2) GPa/K. Within the experimental P-T range, we find significant temperature effect on the density-velocity (ρ − V P or S ) relations and caution the use of the temperature-independent Birch's law for extrapolation to core conditions. Furthermore, temperature-induced velocity decrease is more significant in V S than in V P , offering a possible explanation for the high Poisson's ratio in the core. Extrapolations based on our results together with previous experimental data suggest that V P of hcp-Fe aligns with PREM at Earth's core conditions, while Vs and density are approximately 10% and 2.7% higher than PREM, respectively.
36 MATERIALS SCIENCE↗
Origin of core-to-core x-ray emission spectroscopy sensitivity to structural dynamics
Recently, coherent structural dynamics in the excited state of an iron photosensitizer was observed through oscillations in the intensity of Kα x-ray emission spectroscopy (XES). Understanding the origin of the unexpected sensitivity of core-to-core transitions to structural dynamics is important for further development of femtosecond time-resolved XES methods and, we believe, generally necessary for interpretation of XES signals from highly non-equilibrium structures that are ubiquitous in photophysics and photochemistry. Here, we use multiconfigurational wavefunction calculations combined with atomic theory to analyze the emission process in detail. The sensitivity of core-to-core transitions to structural dynamics is due to a shift of the minimum energy metal–ligand bond distance between 1s and 2p core-hole states. A key effect is the additional contraction of the non-bonding 3s and 3p orbitals in 1s core-hole states, which decreases electron– electron repulsion and increases overlap in the metal–ligand bonds. The effect is believed to be general and especially pronounced for systems with strong bonds. The important role of 3s and 3p orbitals is consistent with the analysis of radial charge and spin densities and can be connected to the negative chemical shift observed for many transition metal complexes. The XES sensitivity to structural dynamics can be optimized by tuning the emission energy spectrometer, with oscillations up to ±4% of the maximum intensity for the current system. The theoretical predictions can be used to design experiments that separate electronic and nuclear degrees of freedom in ultrafast excited state dynamics.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
James Webb Space Telescope Core 2 Test - Cryogenic Thermal Balance Test of the Observatorys Core Area Thermal Control Hardware
The James Webb Space Telescope (JWST), successor to the Hubble Space Telescope, will be the largest astronomical telescope ever sent into space. To observe the very first light of the early universe, JWST requires a large deployed 6.5-meter primary mirror cryogenically cooled to less than 50 Kelvin. Three scientific instruments are further cooled via a large radiator system to less than 40 Kelvin. A fourth scientific instrument is cooled to less than 7 Kelvin using a combination pulse-tube Joule-Thomson mechanical cooler. Passive cryogenic cooling enables the large scale of the telescope which must be highly folded for launch on an Ariane 5 launch vehicle and deployed once on orbit during its journey to the second Earth-Sun Lagrange point. Passive cooling of the observatory is enabled by the deployment of a large tennis court sized five layer Sunshield combined with the use of a network of high efficiency radiators. A high purity aluminum heat strap system connects the three instrument's detector systems to the radiator systems to dissipate less than a single watt of parasitic and instrument dissipated heat. JWST's large scale features, while enabling passive cooling, also prevent the typical flight configuration fully-deployed thermal balance test that is the keystone of most space missions' thermal verification plans. This paper describes the JWST Core 2 Test, which is a cryogenic thermal balance test of a full size, high fidelity engineering model of the Observatory's 'Core' area thermal control hardware. The 'Core' area is the key mechanical and cryogenic interface area between all Observatory elements. The 'Core' area thermal control hardware allows for temperature transition of 300K to approximately 50 K by attenuating heat from the room temperature IEC (instrument electronics) and the Spacecraft Bus. Since the flight hardware is not available for test, the Core 2 test uses high fidelity and flight-like reproductions.
JWST Thermal Core 2 Test↗
Stoichiometry of the Core Determines the Electronic Structure of Core-Shell III-V/II-VI Nanoparticles.
Recently, III-V quantum dots (QDs) emerged as an environmentally friendly alternative to CdSe; however, they exhibit broader emission spectra and inferior photoluminescence quantum yield. Here, we report a computational study of the optoelectronic properties of InxPz and InxGayPz QDs interfaced with zinc chalcogenide shells. Using density functional theory, we show that fine-tuning the composition of the core is critical to achieving narrow emission lines. We show that core-shell nanoparticles, where the core has the same diameter but different stoichiometries, may absorb and emit at different wavelengths, leading to broad absorption and emission spectra. The value of the fundamental gap of the core-shell particles depends on the ratio between the number of group III and P atoms in the core and is maximized for the 1:1 composition. We also show that the interplay between quantum confinement and strain determines the difference in the electronic properties of III-V QDs interfaced with ZnS or ZnSe shells.
Rusishvili, Mariami↗
Coaxial Ceramic Direct Ink Writing on Heterogenous and Rough Surfaces: Investigation of Core–Shell Interactions
In this work, coaxial conductor–ceramic direct ink writing enables the printing of sensitive or encapsulated materials onto heterogeneous and rough substrates. While encasing the core fluid within a stiff ceramic shell, continuity may be maintained, even while printing onto conventionally challenging substrates. Here, we report the development of a coaxial ceramic direct ink writing suite and explore coflow interrelationships based on microfluidic principles. A coaxial nozzle is designed to facilitate the coextrusion of an alumina shell, whereas indium–tin-oxide inks constitute the core. In this manner, a core–shell ceramic element may be printed onto rough substrates for future high-temperature applications. Colloidal inks are engineered to provide the required rheological and sintering performance. Moreover, flow simulations in conjunction with microfluidic coflow principles are used to explore the coaxial printing processing space, thus controlling the core–shell architectures. Physical modeling is further used to analyze core deformations and eccentricity. As a result, simulations are validated experimentally, and the analyses are used to deposit coaxial ceramic features onto heterogeneous, high-temperature ceramic substrates.
20 FOSSIL-FUELED POWER PLANTS↗
Computational study of the effect of core–skin structure on the mechanical properties of carbon nanofibers
The effect of the core–skin structure on the mechanical properties of carbon nanofibers is investigated in large-scale molecular dynamics simulations of tensile deformation of carbon nanofibers with the core–skin and homogeneous structures. Contrary to an established notion of the deleterious effect of the skin layer on the strength of carbon fibers, the presence of a high-quality skin layer is found to increase both the Young’s modulus and tensile strength of the nanofiber. A detailed analysis of the fracture process indicates that the nanofiber strengthening is related to the ability of skin layer to suppress crack nucleation at the core–skin interface. Furthermore, the computational predictions suggest that the design of new approaches to carbon fiber manufacturing and processing leading to the generation of a high-quality skin layer while avoiding the introduction of structural defects at the core–skin interface may yield a significant enhancement of the mechanical properties of carbon fibers.
36 MATERIALS SCIENCE↗
Heterogeneity and Hysteresis in the Polymer Collapse of Single Core–Shell Stimuli-Responsive Plasmonic Nanohybrids
Broad application of polymeric stimuli-responsive smart nanohybrids requires understanding the mechanisms governing active control. Ensemble techniques have identified inhomogeneous polymer collapse in microgels that potentially arise from heterogeneous interchain interactions and differences in core size. A single-particle examination would establish the influence of core size and internal polymer network heterogeneity on local interactions that contribute to the observed inhomogeneous polymer collapse dynamics of nanohybrids. Using single-particle dark-field spectroscopy, we investigated the complex polymer collapse profiles of core–shell plasmonic nanohybrids comprising thermoresponsive poly(N-isopropylacrylamide) (pNIPAM)-encapsulated gold nanorods (AuNRs). We report that the polymer collapse behavior was independent of the core size. For thinner polymer shells, we observed hysteresis in the collapse of AuNR@pNIPAMs, likely related to local pNIPAM aggregation due to interchain hydrogen bonding. For thicker polymer shells, we observed a broad polymer collapse distribution that we attributed to a two-step phase transition that arises from a polymer network density gradient. Furthermore, our single-particle approach relates the internal heterogeneity of the polymer network of nanohybrids to the mechanisms underlying heterogeneous phase transitions that traditional, ensemble-averaged approaches are unable to discern.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Optimized Microwave-Based Synthesis of Thermally Stable Inverse Catalytic Core-shell Motifs for CO2 Hydrogenation
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99 GENERAL AND MISCELLANEOUS↗
Effect of lattice mismatch and shell thickness on strain in core@shell nanocrystals
Abstract not provided
Gamler, Jocelyn T.L.↗
Prediction of crystal structures and motifs in the Fe–Mg–O system at Earth’s core pressures
Abstract Fe, Mg, and O are among the most abundant elements in terrestrial planets. While the behavior of the Fe–O, Mg–O, and Fe–Mg binary systems under pressure have been investigated, there are still very few studies of the Fe–Mg–O ternary system at relevant Earth’s core and super-Earth’s mantle pressures. Here, we use the adaptive genetic algorithm (AGA) to study ternary Fe x Mg y O z phases in a wide range of stoichiometries at 200 GPa and 350 GPa. We discovered three dynamically stable phases with stoichiometries FeMg 2 O 4 , Fe 2 MgO 4, and FeMg 3 O 4 with lower enthalpy than any known combination of Fe–Mg–O high-pressure compounds at 350 GPa. With the discovery of these phases, we construct the Fe–Mg–O ternary convex hull. We further clarify the composition- and pressure-dependence of structural motifs with the analysis of the AGA-found stable and metastable structures. Analysis of binary and ternary stable phases suggest that O, Mg, or both could stabilize a BCC iron alloy at inner core pressures.
Wang, Renhai↗
Proof of concept for rational design of hepatitis C virus E2 core nanoparticle vaccines
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He, Linling↗
SPRUCE: Peat Core Sample Collection Metadata, Marcell Experimental Forest, Minnesota, August 2024
This data set contains metadata associated with peat core samples collected from the Spruce and Peatland Responses Under Changing Environments (SPRUCE) experiment in August 2024. This sample metadata contains no analytical results and is a reference for analytical datasets. To ensure accessibility and discoverability, each sample was assigned an International Generic Sample Number (IGSN), a persistent identifier, using System for Earth and Extraterrestrial Sample Registration (SESAR). These samples were used for downstream analysis by multiple teams of researchers the results of which will be reported separately. This dataset contains one data file in comma separate (.csv) format. Additional metadata are provided: one data dictionary and a file-level metadata file in comma separate (.csv) format and a user guide in PDF (*.pdf) format. An aliquot of most samples is stored at Oak Ridge National Laboratory and may be available for further analysis. Access this collection event on SESAR https://doi.org/10.58052/IEJ9B00VQ. To inquire about obtaining archived samples for analysis, reach out using the Contact Sample Owner form located on the bottom of the landing page in SESAR. Note: Only dried and ground material from C Cores are available for new analysis.
Birkebak, Joshua [ORNL] (ORCID:0009000955611494)↗
Determination of the spent fuel decay heat with the VERA core simulator
VERA core simulator capabilities to predict spent fuel decay heat have been explored. The comparison with the Serpent2 and NEWT/TRITON sequence from the SCALE package, performed on the NPP Krško fuel test cases, has enabled independent verification of the successful implementation of the VERA depletion/decay calculation sequence applied on the extended nuclide set. Since the VERA is a 3-D core simulator, the focus in the rest of the paper was on the investigation of the 3-D effects and non-linearity of the soluble boron concentration averaging process, which are difficult to assess with most of available computational tools. A difference in the decay heat prediction between the 3-D and 2-D model approaches was analyzed. In addition, the impact of the Inconel grids on the decay heat was determined. Averaging the concentration of soluble boron over the fuel irradiation period has been found to be a viable approach, since it results in slight decay heat overprediction, which is considered conservative for most applications. Finally, demonstration on the Watts Bar Unit 1 cycle 1 depletion has shown formidable VERA capabilities to accurately predict spent fuel decay heat.
Kromar, Marjan↗
Candidate Core Designs for the Transformational Challenge Reactor
Early cycle activities under the Transformational Challenge Reactor (TCR) program focused on analyzing and maturing four reactor core design concepts: two fast-spectrum systems and two thermal-spectrum systems. A rapid, iterative approach has been implemented through which designs can be modified and analyzed and subcomponents can be manufactured in parallel over time frames of weeks rather than months or years. To meet key program initiatives (e.g., timeline, material use), several constraints—including fissile material availability (less than 250 kg of HALEU), component availabilities, materials compatibility, and additive manufacturing capabilities—were factored into the design effort, yielding small (less than one cubic meter in volume) cores with near-term viability. The fast-spectrum designs did not meet the fissile material constraint, so the thermal-spectrum systems became the primary design focus. Since significant progress has been made on advanced moderator materials (YH x ) under the TCR program, gas-cooled thermal-spectrum systems using less than 250 kg of HALEU that occupy less than 1 m 3 are now feasible. The designs for two of these systems have been evolved and matured. In both thermal-spectrum design concepts, bidirectional coolant flow is used. Coolant flows down through YH x moderator elements and is reversed in a bottom manifold and core support structure, and then flows up though or around the fuel elements. The main difference between the two thermal-spectrum design concepts is the fuel elements—one uses traditional UO 2 ceramic fuel, and the other uses UN-bearing TRISO fuel particles embedded inside a SiC matrix. Finally, core neutronics and thermal performance for these systems are assessed and summarized herein.
21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
Investigation of the OECD/NEA PWR MOX/UO{sub 2} core transient benchmark using a coupled whole core pin-by-pin route in WIMS
This paper investigates the new CAMELOT coupling route developed in WIMS, which uses prepared tabulated cross-sections combined with the flux solver MERLIN module and the integrated sub-channel thermal hydraulics solver ARTHUR module to solve for the coupled core state. This coupling route is applied to the OECD/NEA pressurized water reactor (PWR) core transient benchmark exercise, involving 3-D neutronics and thermal-hydraulics analysis of a full-sized PWR core featuring MOX fuel at various core states, as well as simulating a control rod ejection transient. Analysis of the results for each part of the benchmark demonstrate that the high-resolution pin-by-pin analysis used in WIMS closely matches the other participants in the benchmark, with differences of between 20-200 pcm for k-effective, 1-2.5% RMS difference for assembly-averaged powers, 2-8% difference in rod worth calculations, < 200 ppm for calculations of critical boron concentration, zero difference in delayed neutron fraction calculation and a very close match for power response to the rod ejection transient. This is the first application of the WIMS-CAMELOT approach for the transient analysis of a full-sized reactor and as such further improvements such as reducing computational cost through parallelization, optimisation and memory reduction, are currently in active development. This paper demonstrates the accuracy and flexibility of the CAMELOT coupling route, providing a straightforward and consistent user image that can be easily used for a variety of modelling problems involving coupled neutronics and thermal-hydraulics. (authors)
21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
Core Characterization: Computer Tomography, Geochemical, and Core Petrophysical Workflows for Emerging Critical Mineral Plays
The National Energy Technology Laboratory’s geoimaging lab in Morgantown, WV has been performing core characterization using multi-resolution Computed Tomography (CT) imaging and multisensor corelogger which allows for cm-resolution elemental and petrophysical measurements along whole core. This workflow has historically been used in unconventional gas plays and potential carbon storage locations. This rapid core characterization leads itself well as a first phase process in CM/REE evaluation efforts allowing for high-resolution, non-destructive investigation of elemental concentration using X-Ray Fluorescence and examination of core features through CT imaging.
Paronish, Thomas J.↗