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At least 559 records · Page 31

The j and k dependencies of the line coupling and line mixing effects: Theoretical studies of the relaxation matrices of N 2 -broadened CH 3 D

Line coupling and line mixing effects in parallel and perpendicular bands of CH 3 D perturbed by N 2 have been studied. The work focuses on exhibiting the j and k dependencies of these two processes. The calculations were based on a previously reported anisotropic intermolecular potential including both the long-range multipole, induction, and dispersion forces and a short-range atom-atom model. Throughout this work, it is shown that components with L 1 = 3 of the atom-atom model are dominant contributions to the diffusion operator. As a consequence, in comparison with other molecular systems such as the CH 3 Cl-N 2 and CH 3 I-N 2 , theoretically predicted line coupling and line mixing effects exhibit completely new j and k dependencies. In general, the theoretically calculated halfwidths and intra-doublets’ off-diagonal elements of the relaxation matrix are in reasonable agreement with measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A mixed formulation of the plane-stress problem to facilitate reuse of constitutive models in finite-element programs

Here, the plane-stress assumption can be challenging to support in a finite element program because it traditionally requires separate implementations of constitutive models than those intended for three-dimensional or two-dimensional plane-strain simulations. As a solution to this issue, this paper presents a method to solve the plane-stress problem using a mixed formulation. In this formulation, the out-of-plane strain is treated as a field variable that is solved for in addition to the standard in-plane displacement variables, in a manner that weakly enforces the condition that the out-of-plane stress is zero. The proposed formulation is non-intrusive, requiring no modifications to the constitutive models in contrast to the conventional plane-stress formulation. The proposed mixed formulation has been benchmarked against analytical solutions and numerical solutions, with good performance and accuracy.

97 MATHEMATICS AND COMPUTING↗

Transformation of a ceramic precursor to a biomedical (metallic) alloy: Part I – sinterability of Ta 2 O 5 and TiO 2 mixed oxides

Mixed Ta 2 O 5 – TiO 2 binary system was studied by a combination of differential thermal analysis (DTA), scanning electron microscopy-energy dispersive spectrometry (SEM-EDS), X-ray diffraction (XRD) and in situ high temperature X-ray diffraction (HT-XRD) techniques. Different compositions of the mixed oxide powders were fabricated by ball–milling the powdered compositions, pelletizing the homogenized composite powders, and heating the green pellets in air at different temperatures for fixed time intervals. The sintered pellets were evaluated and characterized with respect to porosity, morphology, and phase distribution. DTA runs of the un-sintered powders indicated the onset temperatures for both exothermic and endothermic changes in the binary system. Significant amount of sintering was observed to take place at temperatures higher than 900 °C. Both room and high temperature X-ray diffraction patterns exhibited consistency in phase formation. A ternary compound (TaTiO 4 ) and a ternary solid solution (Ti 0.33 Ta 0.67 O 2 ) were observed to form in both room and high temperatures in addition to the respective binary phases (Ta 2 O 5 and TiO 2 ). A sintering temperature in the range 900–1000 °C was observed to be adequate to achieve the requisite mechanical strength and optimum internal porosity (40–48%) for subsequent electrochemical polarization experiments.

36 MATERIALS SCIENCE↗

Effects of break geometry and orientation on helium-air mixing in simulated reactor cavities of high temperature gas reactors

Here, this study experimentally examined the spatial and temporal variations in air and helium concentrations and temperature fields within simulated reactor cavities of a High Temperature Gas Reactor (HTGR) following helium discharge into an initially air-filled reactor cavity system. Detailed temperature maps were generated using a combination of fiber optics temperature sensor and multiple thermocouple probes within the simulated reactor cavities. The research scenario involved a hypothetical small pipe break in the Reactor Pressure Vessel, resulting in the release of high-temperature helium into the surrounding cavity. A scaled multi-compartment experimental facility, modeled after the General Atomics Modular High Temperature Gas Reactor (GA-MHTGR) design, was constructed for helium and air mixing experiments. Oxygen sensors and thermocouple probes were installed in all five cavities to measure the concentrations of oxygen (or helium) and the temperature distributions of the gas mixture. The experimental findings highlighted the significant impact of the injected helium jet velocity on the gas mixing process and demonstrated how the direction of the helium jet influences the air-helium temperature profiles within the cavities.

Air-ingress↗

Synthesis of uranium mixed anion compounds synthesized using the Boron-Chalcogen Mixture method: Ba 6 Co 6 U 0·9 1S 13·5 O 0.5 and Ba 5·47 K 0·53 Zn 6 US 13·5 O 0.5

Mixed anion compounds have exhibited interesting structures and properties that differ from compounds only incorporating a single anion in their composition. Unfortunately, difficulties in the synthetic methods used to obtain these materials has slowed the evolution of this field, prompting investigations into alternate synthetic pathways to these materials. Our recently establish Boron-Chalcogen Mixture (BCM) method, which was originally developed for the synthesis of pure actinide chalcogenides from oxides, has been adapted to achieve the partial oxide to sulfide conversion of Ba 2 MUO 6 (M = Co, Zn) which resulted in two new uranium (IV/V) oxysulfide compounds, Ba 6 Co 6 U 0·91 S 13·5 O 0.5 and Ba 5·47 K 0·53 Zn 6 US 13·5 O 0.5 These compounds crystallize in the tetragonal crystal system adopting the space group I4/mcm. Finally, their syntheses, crystal structures, and trends observed in the pursuit of these new mixed anion compounds are reported.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

Direct numerical simulations of three-component Rayleigh–Taylor mixing and an improved model for multicomponent reacting mixtures

We present direct numerical simulations of a three-layer Rayleigh–Taylor instability (RTI) problem with a configuration based on the experiments of Suchandra & Ranjan ( J. Fluid Mech. , vol. 974, 2023, A35) and Jacobs & Dalziel ( J. Fluid Mech. , vol. 542, 2005, pp. 251–279). The problem consists of a layer of light fluid between two layers of heavy fluid with an Atwood number of 0.3. These simulations are first validated through comparison with available experimental data. The validated simulations are then utilized to analyse statistics in this three-component flow. First, length scales are examined utilizing spectra and two-point spatial correlations of velocity and species concentration fluctuations. Next, joint probability density functions (p.d.f.s) of species concentration are compared against several model p.d.f.s representing generalizations of the bivariate beta distribution. Notably, the joint p.d.f.s do not appear to be accurately described by a Dirichlet distribution, indicating the marginal distributions do not conform to a beta distribution. Finally, similarity of the present configuration to three-component mixing found in inertial confinement fusion (ICF) applications is exploited to develop and validate an improved model for the impact of multicomponent mixing on thermonuclear (TN) reaction rates. A single time instant from the present simulations is chosen for a TN burn calculation under the hypothetical assumption of ICF materials and temperatures. Total TN output from this second calculation is then compared against the prediction of the improved model. The new model is found to accurately predict TN reaction rates in both premixed and non-premixed configurations.

42 ENGINEERING↗

Using the Black Carbon Particle Mixing State to Characterize the Lifecycle of Biomass Burning Aerosols

The lifecycle of black carbon (BC)-containing particles from biomass burns is examined using aircraft and surface observations of BC mixing state for plume ages from ~15 minutes to 10 days. Because BC is non-volatile and chemically inert, changes in the mixing state of BC-containing particles are driven solely by changes in particle coating, which is mainly secondary organic aerosol (SOA). The coating mass initially increases rapidly (k = 0.84 hr-1), then remains growth relatively constant for 1 to 2 days as plume dilution no longer supports further growth, then decreases slowly until only ~30 % of the maximum coating mass remains after 10 days, (kloss = 0.011 hr-1). The mass ratio of coating-to-core for a BC-containing particle with a 100 nm mass- equivalent diameter BC core reaches a maximum of ~20 after a few hours and drops to ~5 after 10 days of aging. The initial increase in coating mass can be used to determine SOA formation rates. The slow loss of coating material, not captured in global models, comprises the dominant fraction of the lifecycle of these particles. Coating-to-core mass ratios of BC particles in the stratosphere are much greater than those in the free troposphere indicating a different lifecycle.

54 ENVIRONMENTAL SCIENCES↗

Effects of Particle Mixing and Gravitational Settling on Charge Transport in Carbon Flow-Electrode Cells

Flowable carbon slurries are actively studied and under development for charge transport in various electrochemical systems including flow capacitors, capacitive deionization cells, semi-solid flow batteries, and lithium extraction. However, much less is known about in operando slurry flow dynamics and their corresponding effect on charge transport. We performed an experimental study of mixing and settling dynamics of slurry electrodes within an electrochemical flow cell during continuous operations. The electrochemical cell consisted of two horizontal co-flowing channels, separated by a cation-exchange membrane (CEM). Here we used high-speed optical imaging of planes parallel to gravity and simultaneous electrochemical measurements. At low flow rates, dense yet dynamic particle beds formed on the bottom electrode in each channel, which unexpectedly yielded the highest currents. This approach enables the operation of the flow cell at low system-average particle concentrations while leveraging gravity-driven particle settling to locally enhance carbon concentrations precisely at the current collector sites. Conversely, high flow rates were characterized by thin particle beds and well-mixed particle flows. In the latter case, the electrodes in closest proximity (located on either side of the CEM) achieved a current higher than the other electrode pairs. The observations have implications for slurry control and electrode designs in electrochemical systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Enhanced Urea Oxidation Electrocatalytic Activity by Synergistic Cobalt and Nickel Mixed Oxides

In this study, exploring reactive and selective Ni-based electrocatalysts for the urea oxidation reaction (UOR) is crucial for developing urea-related energy conversion technologies. Herein, synergistic interactions in Ni/Co mixed oxides/hydroxides enhanced the UOR with low onset potential, fast reaction kinetics, and good selectivity against oxygen evolution reaction (OER). Our electrochemical measurements and theoretical calculations signified the collaborative interaction of Ni/Co mixed oxide/hydroxide heterostructures to enhance UOR activity. Our results showed that Ni 3+ species, formed at high anodic potential, produced a high anodic current primarily from unwanted OER. Instead, the Ni/Co heterostructures with dominant Ni 2+ and Co 3+ species remained stable at low anodic potential and exhibited anodic current exclusively attributed to UOR. This work highlights the importance of tuning valence charges for designing high-performance and selective UOR electrocatalysts to benefit the environmental remediation of urea runoff and enable urea electrolysis for hydrogen production by replacing conventional OER with UOR at the anode.

36 MATERIALS SCIENCE↗

High-Temperature 2D Optical Relaxation Visualizes Enhanced Oxygen Exchange Kinetics at Metal-Mixed Conducting Oxide Interfaces

Solid-state heterointerfaces are of interest for emergent local behavior that is distinct from either bulk parent compound. One technologically relevant example is the case of mixed ionic/electronic conductor (MIEC)–metal interfaces, which play an important role in electrochemistry. Metal–MIEC composite electrodes can demonstrate improved catalytic activity vs single-phase MIECs, improving fuel cell efficiency. Similarly, MIEC surface reaction kinetics are often evaluated using techniques that place metal current collectors in contact with the surface under evaluation, potentially altering the response vs the native surface. Here, techniques enabling direct and local in situ observation of the behavior at and around such heterointerfaces are needed. Here, we develop a spatially resolved optical transmission relaxation (2D-OTR) method providing continuous evaluation of local, high-temperature, controlled atmosphere defect kinetics across a ~1 cm2 sample area simultaneously in a contact-free manner. We apply it to observe the spatial variance of oxygen incorporation and evolution rates at ~525–620 °C, in response to step changes in oxygen partial pressure, on MIEC SrTi 0.65 Fe 0.35 O 3–x films as a function of distance from porous Pt and Au layers. Using this model geometry, we find significant enhancements in kinetics adjacent to the metals that decay over a few millimeter distance. To extract kinetic parameters, we fit the short-term optical data (initial portion of relaxations) with an exponential decay function appropriate for surface-exchange-limited kinetics, yielding apparent surface exchange coefficients (k chem ) with spatial resolution, decreasing with distance from the metal. To understand the kinetic processes governing the complete (long-term) optical relaxations, we performed COMSOL simulations, which demonstrated that a combination of laterally varying k chem and in-plane diffusion controls the observed kinetics over the full time range. Further support for spatially varying kchem comes from demonstrations of changing surface and bulk chemistry vs distance from the metal–MIEC interface, by X-ray photoelectron and optical absorption spectroscopies, respectively. Although microporous Pt and Au are not excellent electrodes in isolation, both metals exert a synergistic effect on the oxygen surface exchange rate in the presence of the mixed conducting film.

36 MATERIALS SCIENCE↗

Aerosol Composition, Mixing State, and Phase State of Free Tropospheric Particles and Their Role in Ice Cloud Formation

The prediction of ice cloud formation in the atmosphere remains challenging. Free tropospheric aerosols can act as ice nucleating particles (INPs), affecting cloud properties and precipitation. The physicochemical properties of free tropospheric particles are modified upon long-range transport by different atmospheric processes. These modifications affect the ice formation potential of individual particles. We investigated free tropospheric particles collected at the remote Pico Mountain Observatory at 2225m a.s.l. in the North Atlantic Ocean using multimodal microspectroscopy and chemical imaging techniques. We probed their ice nucleation activity using an ice nucleation stage interfaced with an environmental scanning electron microscope. Retroplume analysis, chemical imaging, and micro-spectroscopy analysis indicated that the size-resolved chemical composition, mixing state, and phase state of the articles with similar aging times but different transport patterns were substantially different. Relative humidity-dependent glass transition temperatures estimated from meteorological conditions were consistent with the observed organic component of the particles' phase. More viscous (solid and semi-solid-like) particles are more ice active in deposition mode at temperature ranging from 205-220 K than those less viscous particles. Finally, this study provides a better understanding of the phase and mixing state of long range transported free tropospheric aerosols and their role in ice cloud formation.

54 ENVIRONMENTAL SCIENCES↗

Self-Powered Circularly Polarized Light Detection Enabled by Chiral Two-Dimensional Perovskites with Mixed Chiral–Achiral Organic Cations

Direct detection of circularly polarized light (CPL) holds great promise for the development of various optical technologies. Chiral 2D organic–inorganic halide perovskites make it possible to fabricate CPL-sensitive photodetectors. However, selectively detecting left-handed circularly polarized (LCP) and right-handed circularly polarized (RCP) light remains a significant challenge. Herein, we demonstrate a greatly enhanced distinguishability of photodiode-type CPL photodetectors based on chiral 2D perovskites with mixed chiral aryl (R)-(+),(S)-(–)-α-methylbenzylammonium (R,S-MBA) and achiral alkyl n-butylammonium (nBA) cations. The (R,S-MBA 0.5 nBA 0.5 ) 2 PbI 4 perovskites exhibit a 10-fold increase in circular dichroism signals compared to (R,S-MBA) 2 PbI 4 perovskites. Here, the CPL photodetectors based on the mixed-cation perovskites exhibit self-powered capabilities with a specific detectivity of 2.45 × 10 12 Jones at a o V bias. Notably, these devices show high distinguishability (gres) factors of –0.58 and +0.54 based on (R,S-MBA 0.5 nBA 0.5 ) 2 PbI 4 perovskites, respectively, surpassing the performance of (R-MBA) 2 PbI 4 -based devices by over 3-fold and setting a record for CPL detectors based on chiral 2D n = 1 perovskites.

36 MATERIALS SCIENCE↗

Exposing and Reducing Biases of Simulating Mixed-Phase Clouds in the Convection-Permitting E3SM Atmosphere Model: Lessons From an Arctic Cold-Air Outbreak

Mixed-phase clouds modulate the water and energy cycles of high-latitude regions, yet their liquid-ice phase partitioning has long been poorly simulated in climate models. Here, simulations of Arctic mixed-phase clouds by the Simple Cloud-Resolving E3SM Atmosphere Model (SCREAM) are assessed against large-eddy simulations, satellite data, and ground-based observations during the Cold-Air Outbreaks in the Marine Boundary Layer Experiment field campaign. SCREAM simulates nearly completely frozen clouds, which is attributed largely to the unreasonably strong Wegener–Bergeron–Findeisen (WBF) process that converts liquid to ice excessively and partly to the early over-abundant ice production at cold temperatures from a temperature-deterministic deposition ice nucleation scheme. Assuming no subgrid variation for the WBF process in the original formulation particularly conflicts with the instantaneous saturation adjustment assumption in the condensation scheme that assumes subgrid variability, leading to exaggerated WBF process rates. A proposed simple physically-based improvement on the treatment of subgrid cloud overlap substantially increases supercooled liquid water content and notably improves cloud-top phase partitioning, aligning better with observations. Improvement of supercooled liquid water content also converges with increasing horizontal resolution. The deposition ice nucleation scheme is found responsible for a falsely-produced ice cloud aloft that is not observed, biasing the simulated cloud radiative effects and top-of-atmosphere radiative fluxes. This study identifies key deficiencies in cloud parameterizations that continue to challenge convection-permitting models.

Geosciences↗

Phonon mixing in the charge density wave state of ScV6Sn6

Abstract Kagomé metals are widely recognized, versatile platforms for exploring topological properties, unconventional electronic correlations, magnetic frustration, and superconductivity. In the R V 6 Sn 6 family of materials ( R = Sc, Y, Lu), ScV 6 Sn 6 hosts an unusual charge density wave ground state as well as structural similarities with the A V 3 Sb 5 system ( A = K, Cs, Rb). In this work, we combine Raman scattering spectroscopy with first-principles lattice dynamics calculations to reveal phonon mixing processes in the charge density wave state of ScV 6 Sn 6 . In the low temperature phase, we find at least four new peaks in the vicinity of the V-containing totally symmetric mode near 240 cm −1 suggesting that the density wave acts to mix modes of P 6/ m m m and $$R\bar{3}m$$ R 3 ¯ m symmetry - a result that we quantify by projecting phonons of the high symmetry state onto those of the lower symmetry structure. We also test the stability of the short-range ordered density wave state under compression and propose that both physical and chemical pressure quench the effect. We discuss these findings in terms of symmetry and the structure-property trends that can be unraveled in this system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Computer vision models enable mixed linear modeling to predict arbuscular mycorrhizal fungal colonization using fungal morphology

Abstract The presence of Arbuscular Mycorrhizal Fungi (AMF) in vascular land plant roots is one of the most ancient of symbioses supporting nitrogen and phosphorus exchange for photosynthetically derived carbon. Here we provide a multi-scale modeling approach to predict AMF colonization of a worldwide crop from a Recombinant Inbred Line (RIL) population derived from Sorghum bicolor and S. propinquum . The high-throughput phenotyping methods of fungal structures here rely on a Mask Region-based Convolutional Neural Network (Mask R-CNN) in computer vision for pixel-wise fungal structure segmentations and mixed linear models to explore the relations of AMF colonization, root niche, and fungal structure allocation. Models proposed capture over 95% of the variation in AMF colonization as a function of root niche and relative abundance of fungal structures in each plant. Arbuscule allocation is a significant predictor of AMF colonization among sibling plants. Arbuscules and extraradical hyphae implicated in nutrient exchange predict highest AMF colonization in the top root section. Our work demonstrates that deep learning can be used by the community for the high-throughput phenotyping of AMF in plant roots. Mixed linear modeling provides a framework for testing hypotheses about AMF colonization phenotypes as a function of root niche and fungal structure allocations.

59 BASIC BIOLOGICAL SCIENCES↗

Mixed conductive composites for ‘Low-Temperature’ thermo-chemical CO 2 splitting and syngas generation

An effective strategy to design platinum group metal (PGM) free redox catalysts for “low temperature” CO 2 splitting followed with methane partial oxidation was proposed and validated. Composites of mixed ionic-electronic conductive (MIEC) oxides were found to be highly effective at relatively low temperatures (600–750 °C). Specifically, perovskite structured LaNi 0.35 Fe 0.65 O 3 and rock salt structured Ce 0.85 Gd 0.1 Cu 0.05 O 2–δ , as two compatible yet structurally distinct MIEC oxides, were integrated into composite redox catalyst particles. Resulting from the synergistic effect of the two MIEC phases, 90% CO 2 to CO conversion was demonstrated at 750 °C. Up to 90% methane conversion with 96% CO selectivity was also achieved in the methane POx step. The redox catalysts were characterized in detail to illustrate the underlying mechanisms for the synergistic effects. Electrical conductivity relaxation (ECR) measurements indicated significantly lowered activation energy for lattice oxygen (O 2– ) migration (0.43 eV). The enhanced oxygen migration in turn led to reversible exsolution of active transition metal nanoparticles (Ni–Fe alloy) from the mixed oxide, serving as active sites for methane activation while further enhancing lattice oxygen exchange, as confirmed by in situ X-ray diffraction and transmission electron microscopy. In conclusion, the composite redox catalysts demonstrate superior redox activity, coke resistance, and long term redox stability, making them potentially suitable for CO 2 utilization and methane partial oxidation under a hybrid redox process scheme.

03 NATURAL GAS↗

Four-wave mixing with anti-parity-time symmetry in hot 85 Rb vapor

Here, we report an experimental demonstration of anti-parity-time symmetric optical four-wave mixing in thermal rubidium vapor, where the propagation of probe and stokes fields in a double-Λ scheme is governed by a non-Hermitian Hamiltonian. We are particularly interested in studying quantum intensity correlations between the two fields near the exceptional point, taking into account loss and accompanied Langevin noise. Our experimental measurements of classical four-wave mixing gain and the associated two-mode relative-intensity squeezing are in reasonable agreement with the theoretical predictions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Mixing and dilution controls on marine CO 2 removal using alkalinity enhancement

Marine CO 2 removal (CDR) using enhanced-alkalinity seawater discharge was simulated in the estuarine waters of the Salish Sea, Washington, US. The high-alkalinity seawater would be generated using bipolar membrane electrodialysis technology to remove acid and the alkaline stream returned to the sea. Response of the receiving waters was evaluated using a shoreline resolving hydrodynamic model with biogeochemistry, and carbonate chemistry. Two sites, and two deployment scales, each with enhanced TA of 2997 mmol m -3 and a pH of 9 were simulated. The effects on air-sea CO 2 flux and pH in the near-field as well as over the larger estuary wide domain were assessed. The large-scale deployment (addition of 164 Mmoles TA yr -1 ) in a small embayment (Sequim Bay, 12.5 km 2 ) resulted in removal of 2066 T of CO 2 (45% of total simulated) at rate of 3756 mmol m -2 yr -1 , higher than the 63 mmol m -2 yr -1 required globally to remove 1.0 GT CO 2 yr -1 . It also reduced acidity in the bay, ΔpH ≈ +0.1 pH units, an amount comparable to the historic impacts of anthropogenic acidification in the Salish Sea. The mixing and dilution of added TA with distance from the source results in reduced CDR rates such that comparable amount 2176 T CO 2 yr -1 was removed over >1000 fold larger area of the rest of the model domain. There is the potential for more removal occurring beyond the region modeled. The CDR from reduction of outgassing between October and May accounts for as much as 90% of total CDR simulated. Of the total, only 375 T CO 2 yr -1 (8%) was from the open shelf portion of the model domain. With shallow depths limiting vertical mixing, nearshore estuarine waters may provide a more rapid removal of CO 2 using alkalinity enhancement relative to deeper oceanic sites.

54 ENVIRONMENTAL SCIENCES↗