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At least 811 records · Page 45

The local structure of 0.5Ba(Zr 0.2 Ti 0.8 )O 3 -0.5(Ba 0.7 Ca 0.3 )TiO 3 from neutron total scattering measurements and multi-edge X-ray absorption analysis

Neutron total scattering measurements and multi-edge X-ray absorption analysis were performed on a 0.5Ba(Zr 0.2 Ti 0.8 )O 3 -0.5(Ba 0.7 Ca 0.3 )TiO 3 powder sample. The TiIII-II edges showed that titanium is distorted in the rhombohedral [111] direction (in a BaTiO 3 -like chemical and bonding environment). Extended X-ray fine structure analysis (EXAFS) was performed on the zirconium K-edge and it was found that zirconium resides in the center of the ZrO 6 octahedra in cubic symmetry. Furthermore, the local structure was initially modelled with the orthorhombic Amm2 space group with unsatisfactory results. To better model the local structure, the results from the EXAFS analysis were incorporated into the small-box pair distribution function (PDF) refinements and the best fit of the observed data was a combination of barium calcium titanate (BCT) and barium calcium zirconate (BCZ) phases.

36 MATERIALS SCIENCE↗

Amine functionalized supported ionic liquid membranes (SILMs) for CO 2 /N 2 separation

Supported ionic liquid membranes (SILMs), containing aprotic N-heterocyclic anion ionic liquids (AHA ILs) in an inorganic inert support, exhibit CO 2 /N 2 permselectivity values as high as 640 at 35.0 °C and 0.03 bar CO 2 , which represents conditions similar to post-combustion carbon capture (PCCC) from a natural gas power plant. A Fickian model fit to the experimental data estimates CO 2 permeability at direct air capture (DAC) conditions of 10,400 barrer and a CO 2 /N 2 permselectivity of 4000 for the best performing IL, triethyl(octyl)phosphonium 4-bromopyrazolide ([P 2228 ][4-BrPyra]). The most important criterion for high selectivity is a large equilibrium constant for binding between the IL and CO 2 , which results in high CO 2 solubility. ILs with smaller molar volumes and with no fluoroalkyl chains enhance N 2 rejection. As a result, low viscosity and high IL molar density also enhance CO 2 /N 2 permselectivity and CO 2 permeance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Characterization of shale using Helium and Argon at high pressures

In order to estimate the shale gas in place and the eventual recovery during shale gas operations, one of the key requirements is to accurately characterize the shale’s petrophysical and transport properties such as porosity, permeability, diffusivity, and storage capacity. Despite the many efforts reported in the technical literature aiming to provide an improved understanding of the complex pore structures and the associated fluid flow in gas shales, complete characterization of organic-rich shale samples still poses a big challenge. Here, we have characterized mass transfer and sorption in shale at different length scales using Helium (He) and Argon (Ar) as probe gases. Thermogravimetric analysis (TGA) with a shale cube of ~1 cm 3 in size and gas expansion experiments with a full-diameter core (3.5” in diameter) were used to measure sorption kinetics/isotherms and mass transfer, respectively. Both samples are from the same depth/location in the Marcellus shale formation. The TGA steady-state technique was initially used to generate excess sorption isotherms for Ar, while dynamic TGA experiments were used to study its sorption kinetics. The TGA experiments demonstrate that Ar, which has a similar sorption potential as Methane, but is generally assumed to be inert, adsorbs onto the surfaces of the mesoporous and microporous regions of the shale samples according to a Langmuir-type behavior. Helium expansion experiments, on the full-diameter core, were used to measure the overall porosity, on the basis that He is a non-sorbing and inert gas as compared to Ar. The He expansion experiments, furthermore, allow us to delineate the mass transfer of gas across the inherent hierarchy of pore sizes, including macropores (macro- and microcracks), mesopores and micropores. Similar expansion experiments were also performed with Ar to study the combined impact of mass transfer and sorption. A triple-porosity model (TPM) was utilized to interpret the He expansion experiments with the shale core and to extract (estimate) relevant transport parameters. We report and compare here the diffusivities and permeabilities of the whole core for both He and Ar, as calculated from the modeling and fitting of the experimental data. On the premise that the shale cube is representative of the matrix region of the core, the Ar sorption kinetics from the cube experiments were subsequently combined with the transport parameters extracted from the He experiments to predict the behavior of the Ar expansion test with the full-diameter core. An excellent agreement is observed between the model predictions and the experimental data. The experimental observations and their interpretation indicate that one must be cautious when using Ar to estimate the true porosity and permeability of shales. In addition, we demonstrate that He and Ar probe gases, when used in tandem, can be employed effectively as a tool to characterize shales in terms of mass transfer and sorption dynamics across scales.

04 OIL SHALES AND TAR SANDS↗

Ambiguities in the hadro-chemical freeze-out of Au+Au collisions at SIS18 energies and how to resolve them

The thermal fit to preliminary HADES data of Au+Au collisions at $\sqrt{s_{NN}}$=2.4 GeV shows two degenerate solutions at T≈50 MeV and T≈70 MeV. The analysis of the same particle yields in a transport simulation of the UrQMD model yields the same features, i.e. two distinct temperatures for the chemical freeze-out. While both solutions yield the same number of hadrons after resonance decays, the feeddown contribution is very different for both cases. This highlights that two systems with different chemical composition can yield the same multiplicities after resonance decays. The nature of these two minima is further investigated by studying the time-dependent particle yields and extracted thermodynamic properties of the UrQMD model. It is confirmed, that the evolution of the high temperature solution resembles cooling and expansion of a hot and dense fireball. The low temperature solution displays an unphysical evolution: heating and compression of matter with a decrease of entropy. These results imply that the thermal model analysis of systems produced in low energy nuclear collisions is ambiguous but can be interpreted by taking also the time evolution and resonance contributions into account.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Octane Modeling of Isobutanol Blending into Gasoline

Thirty-four gasoline blendstocks for oxygenate blending were used to create finished gasoline blends with isobutanol content of 12.5 volume percent (vol. %) and 16 vol. %. The gasoline blendstocks and finished fuels were analyzed for octane number (research [RON] and motor [MON]) to determine the effect of blending isobutanol. Volumetric and molar linear blending models were developed to predict finished fuel RON and MON, starting from the properties and composition of the gasoline blendstocks and isobutanol. Results show the molar blending model provided a better fit for the experimental data than the volumetric blending model. The volumetric model was further improved by adding nonlinear terms, improving the error to within ~1 ON. Gasoline blendstock properties impacted the finished fuel RON/MON, with paraffins having a synergistic effect with isobutanol and olefins and aromatics having an antagonistic effect.

10 SYNTHETIC FUELS↗

Structure of Sulfuric Acid Solutions Using Pair Distribution Function Analysis

Solvation and mesoscale ordering of sulfuric acid and other strong acid solutions leads to suppressed freezing points and strong rheological changes with varying concentration. While the solid-state structures are well-understood, studies focused on the evolving solvation structure in the solution phase have probed a limited concentration range (~1–6 M). This study applies a total scattering approach in both the wide-angle X-ray scattering (WAXS) and pair distribution function (PDF) regimes to elucidate the evolving solvation structure over its full range of acid concentration (0–18 M). The emergence of a prepeak in the WAXS regime at intermediate concentrations indicates a transition from noninteracting sulfate molecules in the dilute limit to sterically limited sulfates at concentrations near its deep eutectic point. Fits to the PDF data quantify this trend, showing a transition from octahedrally hydrated sulfates up to 6–7 M concentrations, followed by gradual dehydration, and eventually reaching a solution structure similar to that of water-in-salt electrolyte systems at high acid concentrations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Pressure-Stabilized MnSb2 with Complex Incommensurate Magnetic Order

Marcasite-type compounds have been proposed as promising hosts of exotic magnetic quantum states, yet experimental realizations in stoichiometric, disorder-free systems remain limited. Here, we report the high-pressure stabilization and magnetic characterization of MnSb2, a marcasite-type compound that is thermodynamically metastable under ambient pressure. Single crystals were synthesized using a cubic multianvil press at 3.3 GPa and 490 °C for 24 h, and powder and single-crystal X-ray diffraction confirm the orthorhombic Pnnm structure. These crystals are stable at ambient pressure for a long time up to between 450 and 500 K. Heat-capacity measurements reveal phase transitions at approximately T0 ∼ 118 K and T1 ∼ 220 K. Neutron diffraction uncovers an unconventional magnetic state below T1 ∼ 220 K. Magnetic powder neutron diffraction refinements reveal possible multiple magnetic configurations that provide comparably acceptable fits to the experimental data. While most solutions are consistent with a spin-density-wave (SDW) description, helical models systematically yield inferior agreement factors. Across a broad range of models, the Mn ordered moment reaches a maximum value of approximately 2 μB and remains predominantly collinear, with minimal canting along the c-axis. At 200 K, the magnetic propagation vector is q = (0, 0.3975, 0.3783); upon cooling, the b component increases toward 0.5, reflecting a temperature-dependent evolution of the modulation. The need for modification of the magnetic model between high and low temperatures further highlights the complex and strongly temperature-dependent nature of the magnetic order in this system. These results establish MnSb2 as a pressure-stabilized marcasite magnet with a tunable, complex magnetic state and a compelling stoichiometric platform for exploring unconventional magnetic behavior, including potential altermagnetism.

Xu, Mingyu [Michigan State University , , , ,; Iow↗

Distinct Kinetic Signatures of Photodesorption from Metal Nanoparticles

Visible photon fluxes can influence the rate and selectivity of heterogeneously catalyzed reactions on metal nanoparticle surfaces. Models describing the influence of photon fluxes have typically introduced photon flux dependent apparent thermal kinetic parameters (reaction orders, activation energies, binding energies, etc.). This has relied on empirical fitting of reaction rate data, making mechanistic interpretations of how photon fluxes influence elementary step rates challenging and inconsistent with fundamental descriptions of photochemistry on metal surfaces developed from surface science studies. Using the CO adsorption–desorption quasi-equilibrium reaction on Pt/Al 2 O 3 catalysts as a model system, we measured steady state adsorbed CO (CO*) coverages under isothermal and isobaric (1 mbar CO) conditions as a function of temperature (473–573 K) and of 440 nm photon flux ((0.1–5.2) × 10 3 # hv Pt site –1 s –1 ) using in situ IR spectroscopy. Steady state CO* coverage on Pt was photon flux dependent with increasing photon flux causing decreasing coverage, consistent with photons driving CO* desorption rates faster than thermal CO* desorption rates. However, photon flux dependent CO* coverages were essentially temperature independent, inconsistent with models that describe photon effects using perturbations to apparent thermal kinetic parameters. Instead, 120 steady state CO* coverages as a function of temperature and photon flux are quantitatively described by a kinetic model in which the overall desorption rate is a summation of independent thermal and photon induced CO* desorption rates. Site-resolved analysis reveals distinct kinetic parameters for photon driven desorption of CO* from well-coordinated, under-coordinated, and highly under-coordinated Pt sites, with temperature-dependent apparent quantum efficiencies (AQE) consistent with temperature dependence of vibrational quanta distribution of adsorbed CO. The rigorous kinetic rate laws for independent photon and thermal driven pathways allow for predictive modeling of the influence of photon fluxes on the rates of CO* desorption under catalytic conditions. Further, the analysis provides evidence that steady state continuous wave photon fluxes can drive desorption/adsorption reactions on metal surfaces out of thermal equilibrium, reconciling surface science observations of molecular photodesorption with applied catalysis. The work establishes a general kinetic framework to be considered for photon driven processes on metals, and defines catalyst, reaction, and photon flux characteristic design principles for breaking Sabatier limitations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Spin Transitions and Compressibility of ε-Fe 7 N 3 and γ'-Fe 4 N: Implications for Iron Alloys in Terrestrial Planet Cores

Iron nitrides are possible constituents of the cores of Earth and other terrestrial planets. Pressure-induced magnetic changes in iron nitrides and effects on compressibility remain poorly understood. In this work, we report synchrotron X-ray emission spectroscopy (XES) and X-ray diffraction (XRD) results for ε-Fe 7 N 3 and γ'-Fe 4 N up to 60 GPa at 300 K. The XES spectra reveal completion of high- to low-spin transition in ε-Fe 7 N 3 and γ'-Fe 4 N at 43 and 34 GPa, respectively. The completion of the spin transition induces stiffening in bulk modulus of ε-Fe 7 N 3 by 22% at ~40 GPa, but has no resolvable effect on the compression behavior of γ'-Fe 4 N. Fitting pressure-volume data to the Birch-Murnaghan equation of state yields V 0 = 83.29 ± 0.03 (Å 3 ), K 0 = 232 ± 9 GPa, K 0 ' = 4.1 ± 0.5 for nonmagnetic ε-Fe 7 N 3 above the spin transition completion pressure, and V 0 = 54.82 ± 0.02 (Å 3 ), K 0 = 152 ± 2 GPa, K 0 ' = 4.0 ± 0.1 for γ'-Fe 4 N over the studied pressure range. By reexamining evidence for spin transition and effects on compressibility of other candidate components of terrestrial planet cores, Fe 3 S, Fe 3 P, Fe 7 C 3 , and Fe 3 C based on previous XES and XRD measurements, we located the completion of high- to low-spin transition at ~67, 38, 50, and 30 GPa at 300 K, respectively. The completion of spin transitions of Fe 3 S, Fe 3 P, and Fe 3 C induces elastic stiffening, whereas that of Fe 7 C 3 induces elastic softening. Changes in compressibility at completion of spin transitions in iron-light element alloys may influence the properties of Earth's and planetary cores.

58 GEOSCIENCES↗

Ecosystem Water‐Saving Timescale Varies Spatially With Typical Drydown Length

Abstract Stomatal optimization theory is a commonly used framework for modeling how plants regulate transpiration in response to the environment. Most stomatal optimization models assume that plants instantaneously optimize a reward function such as carbon gain. However, plants are expected to optimize over longer timescales given the rapid environmental variability they encounter. There are currently no observational constraints on these timescales. Here, a new stomatal model is developed and is used to analyze the timescales over which stomatal closure is optimized. The proposed model assumes plants maximize carbon gain subject to the constraint that they cannot draw down soil moisture below a critical value. The reward is integrated over time, after being weighted by a discount factor that represents the timescale ( τ ) that a plant considers when optimizing stomatal conductance to save water. The model is simple enough to be analytically solvable, which allows the value of τ to be inferred from observations of stomatal behavior under known environmental conditions. The model is fitted to eddy covariance data in a range of ecosystems, finding the value of τ that best predicts the dynamics of evapotranspiration at each site. Across 82 sites, the climate metrics with the strongest correlation to τ are measures of the average number of dry days between rainfall events. Values of τ are similar in magnitude to the longest such dry period encountered in an average year. The results here shed light on which climate characteristics shape spatial variations in ecosystem‐level water use strategy.

54 ENVIRONMENTAL SCIENCES↗

Direct neutrino-mass measurement with sub-electronvolt sensitivity

Since the discovery of neutrino oscillations, we know that neutrinos have non-zero mass. However, the absolute neutrino-mass scale remains unknown. Here we report the upper limits on effective electron anti-neutrino mass, m ν , from the second physics run of the Karlsruhe Tritium Neutrino experiment. In this experiment, m ν is probed via a high-precision measurement of the tritium β-decay spectrum close to its endpoint. This method is independent of any cosmological model and does not rely on assumptions whether the neutrino is a Dirac or Majorana particle. By increasing the source activity and reducing the background with respect to the first physics campaign, we reached a sensitivity on m ν –2 at a 90% confidence level (CL). The best fit to the spectral data yields m$^2_ν$ = (0.26 ± 0.34) eV 2 c –4 , resulting in an upper limit of m ν < 0.9 eV c –2 at 90% CL. By combining this result with the first neutrino-mass campaign, we find an upper limit of m ν < 0.8 eV c –2 at 90% CL.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Local structure elucidation of tungsten-substituted vanadium dioxide (V$$_{1-x}$$W$$_x$$O$$_2$$)

Abstract Initially, vanadium dioxide seems to be an ideal first-order phase transition case study due to its deceptively simple structure and composition, but upon closer inspection there are nuances to the driving mechanism of the metal-insulator transition (MIT) that are still unexplained. In this study, a local structure analysis across a bulk powder tungsten-substitution series is utilized to tease out the nuances of this first-order phase transition. A comparison of the average structure to the local structure using synchrotron x-ray diffraction and total scattering pair-distribution function methods, respectively, is discussed as well as comparison to bright field transmission electron microscopy imaging through a similar temperature-series as the local structure characterization. Extended x-ray absorption fine structure fitting of thin film data across the substitution-series is also presented and compared to bulk. Machine learning technique, non-negative matrix factorization, is applied to analyze the total scattering data. The bulk MIT is probed through magnetic susceptibility as well as differential scanning calorimetry. The findings indicate the local transition temperature ( $$T_c$$ T c ) is less than the average $$T_c$$ T c supporting the Peierls-Mott MIT mechanism, and demonstrate that in bulk powder and thin-films, increasing tungsten-substitution instigates local V-oxidation through the phase pathway VO $$_2\, \rightarrow$$ 2 → V $$_6$$ 6 O $$_{13} \, \rightarrow$$ 13 → V $$_2$$ 2 O $$_5$$ 5 .

Wilson, Catrina E. (ORCID:0000000173397318)↗

Mass action model of solution activity via speciation by solvation and ion pairing equilibria

Abstract Solutes and their concentrations influence many natural and anthropogenic solution processes. Electrolyte and solution models are used to quantify and predict such behavior. Here we present a mechanistic solution model based on mass action equilibria. Solvation and ion pairing are used to model speciated solute and solvent concentrations such that they correlate to a solution’s vapor pressure (solvent activity) according to Raoult’s law from dilute conditions to saturation. This model introduces a hydration equilibrium constant ( K ha ) that is used with either an ion dissociation constant ( K id ) or a hydration modifier ( m ) with an experimentally determined ion dissociation constant, as adjustable parameters to fit vapor–liquid equilibrium data. The modeled solvation equilibria are accompanied by molecular dynamics (MD) studies that support a decline in the observed degree of solvation with increased concentration. MD calculations indicate this finding is a combination of a solvent that solvates multiple solutes, and changes in a solute’s solvation sphere, with the dominant factor changing with concentration. This speciation-based solution model is lateral to established electrostatics-based electrolyte theories. With its basis in mass action, the model can directly relate experimental data to the modeled solute and solvent speciated concentrations and structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Influence of NaCl on shape deformation of polymersomes

Polymersomes frequently appear in the literature as promising candidates for a wide range of applications from targeted drug delivery to nanoreactors. From a cell mimetic point of view, it is important to understand the size and shape changes of the vesicles in the physiological environment since that can influence the drug delivery mechanism. In this work we studied the structural features of polymersomes consisting of poly(ethylene glycol)–poly(dimethylsiloxane)–poly(ethylene glycol) at the nanoscopic length scale in the presence of NaCl, which is a very common molecule in the biotic aqueous environment. Here, we used dynamic light scattering (DLS), cryo-TEM, small angle neutron scattering (SANS) and small angle X-ray scattering (SAXS). We observed transformation of polymersomes from spherical to elongated vesicles at low salt concentration and into multivesicular structures at high salt concentration. Model fitting analysis of SANS data indicated a reduction of vesicle radius up to 47% and from the SAXS data we observed an increase in membrane thickness up to 8% and an increase of the PDMS hydrophobic segment up to 11% indicating stretching of the membrane due to osmotic imbalance. Also, from the increase in the interlamellar repeat distance up to 98% under high salt concentrations, we concluded that the shape and structural changes observed in the polymersomes are a combined result of osmotic pressure change and ion–membrane interactions.

36 MATERIALS SCIENCE↗

Deciphering supramolecular and polymer-like behavior in metallogels: real-time insights into temperature-modulated gelation and rapid self-assembly dynamics

Bis(pyridyl) urea-based gelators, namely L2 and its isomeric mixture ( L1 + L2 ), are known to self-assemble into 1D architectures capable of inducing supramolecular gelation. Coordination with metal ions such as Ag( I ), Cu( II ), and Fe( III ) introduces structural reinforcement, enabling the formation of distinct 3D networks governed by metal-specific coordination geometries. Here, we present a comprehensive investigation into the temperature-responsive behavior (20–60 °C) of L2 and L1 + L2 , both in the absence and presence of Ag( I ), Dy( III ), Fe( III ), Cu( II ), and Ho( III ), using real-time small-angle neutron scattering (SANS). To probe long-term structural evolution/kinetics of self-assembly, real-time small-angle X-ray scattering (SAXS) was employed on L2 + Ag gels, complemented by differential scanning calorimetry (DSC) to evaluate thermal transitions. Our results reveal strikingly divergent gelation behaviors: L2 forms a highly rigid, covalent polymer-like network, while L1 + L2 exhibits remarkable thermal adaptability. Upon metal coordination, the assemblies exhibit pronounced crystallinity and exceptional thermal stability, as evidenced by persistent Bragg reflections and invariant d-spacings. Intriguingly, L2 : Fe (2 : 1) and L1 : L2 : Fe (0.5 : 0.5 : 1) in acetonitrile-d 3 (ACN-d 3 ) deviate from this trend, forming thermally labile amorphous gels. These systems show a complete loss of crystalline order, reduced Porod exponents—indicative of collapsed or branched fiber morphologies—and prominent melting and glass transition events in DSC. Fitting SANS and SAXS data to the correlation length model unveiled insightful nanostructural features. While most systems displayed minimal temperature-induced variation in mesh size or surface morphology, L2 : Ag in dimethyl sulfoxide-d 6 (DMSO-d 6 )/D 2 O and L2 : Fe (1 : 1) in ACN-d 3 exhibited a rare combination of thermally stable correlation lengths and increasing high- q exponents—strongly suggesting progressive fiber densification or surface smoothing within a robust gel framework. These findings highlight the tunability and structural resilience of supramolecular gels through precise control of ligand architecture, metal coordination, and temperature, offering valuable design principles for functional soft materials.

Pajoubpong, Jinnipha [Univ. of Cincinnati, OH (Uni↗

GA-NIFS and EIGER: A merging quasar host at z = 7 with an overmassive black hole

The James Webb Space Telescope is revolutionising our ability to understand the host galaxies and local environments of high-z quasars. Here we obtain a comprehensive understanding of the host galaxy of the z = 7.08 quasar J1120+0641 by combining NIRSpec integral field spectroscopy with NIRCam photometry of the host continuum emission. Our emission-line maps reveal that this quasar host is undergoing a merger with a bright companion galaxy. The quasar host and the companion have similar dynamical masses of ∼10 10 M ⊙ , suggesting that this is a major galaxy interaction. Through detailed quasar subtraction and SED fitting using the NIRCam data, we obtained an estimate of the host stellar mass of M ∗ = (3.0 −1.4 +2.5 ) × 10 9 M ⊙ , with M ∗ = (2.7 −0.5 +0.5 ) × 10 9 M ⊙ for the companion galaxy. Using the Hβ Balmer line, we estimated a virial black hole mass of M BH = (1.9 −1.1 +2.9 ) × 109 M ⊙ . Thus, J1120+0641 has an extreme black hole–stellar mass ratio of M BH /M ∗ = 0.63 −0.31 +0.54 , which is ∼3 dex larger than expected by the local scaling relations between black hole and stellar mass. J1120+0641 is powered by an overmassive black hole with the highest reported black hole–stellar mass ratio in a quasar host that is currently undergoing a major merger. These new insights highlight the power of JWST for measuring and understanding these extreme first quasars.

79 ASTRONOMY AND ASTROPHYSICS↗

Equation of state for 304L stainless steel

Here, a new equation of state for 304L stainless steel has been constructed and entered in the Los Alamos National Laboratory SESAME database with material ID 4273. The equation of state is based on a multiphase approach. The solid and liquid phases were fitted to available experimental data for thermal expansion, heat capacity, and shock Hugoniot, as well as to data from density functional theory calculations of the cold curve and quantum molecular dynamics of the liquid regime. The electronic thermal contribution over the entire equation of state range is based on Tartarus (Green’s functions) average atom calculations. For this low-carbon stainless steel both the density functional and electronic thermal calculations are comprised of 19 wt% Cr, 10 wt% Ni, and the remainder Fe.

36 MATERIALS SCIENCE↗