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A biomimetic high-capacity phenazine-based anolyte for aqueous organic redox flow batteries

Redox flow batteries (RFB) for use as a stationary energy storage system require redox-active materials with high capacity, stability, and sustainability. Aqueous soluble organic (ASO) redox-active materials have recently attracted significant attention as alternatives to traditional transition metal ions. However, reported reversible capacities are substantially lower than their theoretical values based on solubility. In this paper, we describe a phenazine-based ASO compound with an exceptionally high reversible capacity that exceeds 90% of its theoretical solubility value. In our combined nuclear magnetic resonance (NMR) and density functional theory (DFT) study, we discovered that by strategically modifying the phenazine molecular structure, preferential solvation is enabled, thereby increasing the solubility of the phenazine from near-zero to as much as 1.8 M, while its redox potential can be shifted by more than 400 mV. An RFB based on the highly alkaline-soluble and two-electron transfer phenazine derivative, 7,8-dihydroxyphenazine-2-sulfonic acid exhibits an operating voltage at 1.4 V and capacity retention of 99.98% per cycle over 500 cycles at a reversible capability of 67 Ah L-1. Development of this phenazine compound represents a new approach for realizing energy-dense, cost-effective ASO flow batteries for stationary energy storage applications.

Hollas, Aaron↗

Coupling of an atmospheric pressure microplasma ionization source with an Orbitrap Fusion Lumos Tribrid 1M mass analyzer for ultra-high resolution isotopic analysis of uranium

The coupling of a combined atomic and molecular (CAM) ionization source, the liquid sampling-atmospheric pressure glow discharge (LS-APGD) microplasma to an Orbitrap Fusion Lumos Tribrid 1M mass spectrometer is described as a significant step towards the elimination of isobaric interferences in elemental/isotopic mass spectrometry. The developed setup permits broadband, elemental mass spectra to be easily acquired at a mass resolution (m/Δm) of 500 000. A new ion source housing and integrated control system provide enhanced stability and sensitivity of the microplasma ion source in comparison to the previous designs. Detailed evaluation of the ion sampling parameters provided insight into differences with other Orbitrap platforms leading to a 5-fold increase in resolution in elemental/isotopic analysis. The roles of data acquisition/ion processing parameters were evaluated with regards to the precision and accuracy of 235 U/ 238 U isotope ratios. Significantly, the precision of those measurements improves as a function of pre-set mass resolution up to a value of 1 000 000, where a precision of 0.086% RSD is obtained for uranium concentrations of 100 ng mL− 1 . Analytical response curves (log–log), acquired for the two uranium isotopes at a resolution of 120 000 were linear (R 2 = 0.9969) over more than 5 orders of magnitude, with limits of detection of 1 pg mL −1 for U. Based on 60 μL injection volumes, this represents a mass of 70 fg 235 U. These figures of merit satisfy International Target Values (ITVs) for Measurement Uncertainties in Safeguarding Nuclear Materials set by the International Atomic Energy Agency (IAEA). Ultimately, and totally unique from beam-type instruments, the move to the higher-resolution Orbitrap platform provides all of the benefits of high mass resolution, with no penalties in sensitivity, precision, or dynamic range for uranium analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Effects of heteroatom doping on hydrogen uptake in tungsten oxide

Redox-active transition metal oxides (TMOs) that can undergo proton-insertion coupled electron transfer (PICET) are promising candidates for catalyzing molecular conversion reactions which require the transfer of hydrogen atoms (or the thermochemical equivalent, H + , e − ). Herein, we studied the effects of isovalent (Mo 6+ ) and aliovalent (V 5+ and Nb 5+ ) heteroatom doping on the electrochemical PICET behavior of monoclinic tungsten oxide (WO 3 ). Cyclic voltammetry in aqueous acidic electrolytes shows that the addition of redox-active heteroatoms (Mo 6+ and V 5+ ) leads to systematic shifts in redox couple half-wave potentials (E 1/2 ), broadening, and an overall decrease in the current response. Conversely, the non-redox active heteroatom (Nb 5+ ) only reduces the current response with no observable peak-current broadening. This broadening is attributed to changes in the proton binding affinities of oxygen in different chemical environments, i.e., bridging different pairs of redox-active transition metal cations. We determined the hydrogen bond dissociation free energy (H BDFE) values to elucidate the thermodynamic effect of heteroatom substitution. Density functional theory calculations reveal a differentiation in the hydrogen binding and oxygen vacancy formation energies between heteroatom doped structures. The PICET-induced structural phase transitions of the pristine and doped samples were further probed with operando electrochemical X-ray diffraction (EC-XRD) and with ex situ chemical reduction. The broadening of the potential-dependent current response with increased heteroatom doping manifests in the operando EC-XRD results as prolonged structural regions where multiple hydrogen bronze phases exist and the appearance of cubic bronze phases at lower degrees of reduction compared to pristine WO 3 .

Holzapfel, Noah P. [North Carolina State Universit↗

The DESI DR1 peculiar velocity survey: Growth rate measurements from the galaxy power spectrum

The large-scale structure of the Universe and its evolution encapsulate a wealth of cosmological information. A powerful means of unlocking this knowledge lies in measuring the auto-power spectrum and/or the cross-power spectrum of the galaxy density and momentum fields, followed by the estimation of cosmological parameters based on these spectrum measurements. In this study, we generalize the cross-power spectrum model to accommodate scenarios in which the density and momentum fields are derived from distinct galaxy surveys. The growth rate of the large-scale structures of the Universe, commonly represented as fσ 8 , was extracted by jointly fitting the monopole and quadrupole moments of the auto-density power spectrum, the monopole of the auto-momentum power spectrum, and the dipole of the cross-power spectrum. Our estimators, theoretical models, and parameter-fitting framework were tested using mocks, confirming their robustness and accuracy in retrieving the fiducial growth rate from simulation. These techniques were then applied to analyse the power spectrum of the DESI Bright Galaxy Survey and Peculiar Velocity Survey. The fit result of the growth rate is fσ8 = 0.440$^{+0.080}_{−0.096}$ at effective redshift zeff = 0.07. By synthesizing the fitting outcomes from correlation functions, maximum likelihood estimation, and the power spectrum, a consensus value is yielded of fσ 8 (z eff = 0.07) = 0.450$^{+0.055}_{−0.055}$, and correspondingly we obtain γ = 0.580$^{+0.110}_{−0.110}$, Ω m = 0.301$^{+0.011}_{−0.011}$, and σ 8 = 0.834$^{+0.032}_{−0.032}$. The measured fσ8 and γ are consistent with the prediction of the Λ cold dark matter model and general relativity.

79 ASTRONOMY AND ASTROPHYSICS↗

High-beta analytic equilibria in circular, elliptical, and D-shaped large aspect ratio axisymmetric configurations with poloidal and toroidal flows

The Grad-Shafranov-Bernoulli system of equations is a single fluid magnetohydrodynamical description of axisymmetric equilibria with mass flows. Using a variational perturbative approach [E. Hameiri, Phys. Plasmas 20, 024504 (2013)], analytic approximations for high-beta equilibria in circular, elliptical, and D-shaped cross sections in the high aspect ratio approximation are found, which include finite toroidal and poloidal flows. Assuming a polynomial dependence of the free functions on the poloidal flux, the equilibrium problem is reduced to an inhomogeneous Helmholtz partial differential equation (PDE) subject to homogeneous Dirichlet conditions. An application of the Green's function method leads to a closed form for the circular solution and to a series solution in terms of Mathieu functions for the elliptical case, which is valid for arbitrary elongations. In order to extend the elliptical solution to a D-shaped domain, a boundary perturbation in terms of the triangularity is used. A comparison with the code FLOW [L. Guazzotto et al., Phys. Plasmas 11(2), 604-614 (2004)] is presented for relevant scenarios.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Semantic embedding for quantum algorithms

The study of classical algorithms is supported by an immense understructure, founded in logic, type, and category theory, that allows an algorithmist to reason about the sequential manipulation of data irrespective of a computation’s realizing dynamics. As quantum computing matures, a similar need has developed for an assurance of the correctness of high-level quantum algorithmic reasoning. Parallel to this need, many quantum algorithms have been unified and improved using quantum signal processing (QSP) and quantum singular value transformation (QSVT), which characterize the ability, by alternating circuit ansätze, to transform the singular values of sub-blocks of unitary matrices by polynomial functions. However, while the algebraic manipulation of polynomials is simple (e.g., compositions and products), the QSP/QSVT circuits realizing analogous manipulations of their embedded polynomials are non-obvious. This work constructs and characterizes the runtime and expressivity of QSP/QSVT protocols where circuit manipulation maps naturally to the algebraic manipulation of functional transforms (termed semantic embedding). In this way, QSP/QSVT can be treated and combined modularly, purely in terms of the functional transforms they embed, with key guarantees on the computability and modularity of the realizing circuits. We also identify existing quantum algorithms whose use of semantic embedding is implicit, spanning from distributed search to proofs of soundness in quantum cryptography. The methods used, based in category theory, establish a theory of semantically embeddable quantum algorithms, and provide a new role for QSP/QSVT in reducing sophisticated algorithmic problems to simpler algebraic ones.

Physics↗

Exploring switch II pocket conformation of KRAS(G12D) with mutant-selective monobody inhibitors

The G12D mutation is among the most common KRAS mutations associated with cancer, in particular, pancreatic cancer. Here, we have developed monobodies, small synthetic binding proteins, that are selective to KRAS(G12D) over KRAS(wild type) and other oncogenic KRAS mutations, as well as over the G12D mutation in HRAS and NRAS. Crystallographic studies revealed that, similar to other KRAS mutant-selective inhibitors, the initial monobody bound to the S-II pocket, the groove between switch II and α3 helix, and captured this pocket in the most widely open form reported to date. Unlike other G12D-selective polypeptides reported to date, the monobody used its backbone NH group to directly recognize the side chain of KRAS Asp12, a feature that closely resembles that of a small-molecule inhibitor, MTRX1133. The monobody also directly interacted with H95, a residue not conserved in RAS isoforms. These features rationalize the high selectivity toward the G12D mutant and the KRAS isoform. Structure-guided affinity maturation resulted in monobodies with low nM KD values. Deep mutational scanning of a monobody generated hundreds of functional and nonfunctional single-point mutants, which identified crucial residues for binding and those that contributed to the selectivity toward the GTP- and GDP-bound states. When expressed in cells as genetically encoded reagents, these monobodies engaged selectively with KRAS(G12D) and inhibited KRAS(G12D)-mediated signaling and tumorigenesis. These results further illustrate the plasticity of the S-II pocket, which may be exploited for the design of next-generation KRAS(G12D)-selective inhibitors.

59 BASIC BIOLOGICAL SCIENCES↗

Quantum Oscillations in the Heat Capacity of Kondo Insulator YbB 12

Here, we observe magnetic quantum oscillations in the heat capacity of the Kondo insulator YbB 12 . The frequency of these oscillations, 𝐹 = 700 T, agrees with that from magnetoresistance and torque magnetometry experiments for 𝜇 0 ⁢𝐻 >35 T in the Kondo insulating phase. Remarkably, the quantum-oscillation amplitudes in the heat capacity are substantial, with Δ⁢$\tilde{C}/T$ ≈ 0.5 mJ mol −1 K −2 at 0.8 K, accounting for 13% of the known linear heat-capacity coefficient 𝛾. Double-peak structures of quantum-oscillation amplitudes due to the distribution function of fermions were identified and used to determine the value of the effective mass from the heat capacity, which agrees well with that from torque magnetometry. These observations support bulk charge-neutral fermions contributing to the quantum oscillations in YbB 12 .

36 MATERIALS SCIENCE↗

Suppression of one-dimensional weak localization by band asymmetry

Herein we investigate disorder-induced localization in metals that break time-reversal and inversion symmetries through their energy dispersion, ε k ≠ε– k , but lack Berry phases. In the perturbative regime of disorder, we show that weak localization is suppressed due to a mismatch of the Fermi velocities of left and right movers. To substantiate this analytical result, we perform quench numerics on chains shorter than the Anderson localization length ξ—the latter computed and verified to be finite using the recursive Green's function method—and find a sharp rise in the saturation value of the participation ratio due to band asymmetry, indicating a tendency to delocalize. Interestingly, for weak disorder strength η, we see a better fit to the scaling behavior ξ∝1/η 2 for asymmetric bands than conventional symmetric ones.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Ground-state properties of light 4 n self-conjugate nuclei in ab initio no-core Monte Carlo shell model calculations with nonlocal N N interactions

We report J π = 0 + ground-state energies and point-proton radii of 4 He, 8 Be, 12 C, 16 O, and 20 Ne nuclei calculated by the ab initio no-core Monte Carlo shell model with the JISP16 and Daejeon16 nonlocal NN interactions. Ground-state energies are obtained in the basis spaces up to seven oscillator shells (N shell =7) with several oscillator energies (ℏω) around the optimal oscillator energy for the convergence of ground-state energies. These energy eigenvalues are extrapolated to obtain estimates of converged ground-state energies in each basis space using energy variances of computed energy eigenvalues. We further extrapolate these energy-variance-extrapolated energies obtained in the finite basis spaces to infinite basis-space results with an empirical exponential form. This form features a dependence on the basis-space size but is independent of the value of ℏω used for the harmonic-oscillator basis functions. Point-proton radii for these states of atomic nuclei are also calculated following techniques employed for the energies. From these results, it is found that the Daejeon16 NN interaction provides good agreement with experimental data up to approximately 16 O, while the JISP16 NN interaction provides good agreement with experimental data up to approximately 12 C. Beyond these nuclei, the interactions produce overbinding accompanied by radii that are too small. These findings suggest and encourage further revisions of nonlocal NN interactions towards the investigation of nuclear structure in heavier-mass regions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Measurements of mass-dependent azimuthal anisotropy in central p + Au, d + Au, and He 3 + Au collisions at s N N = 200 GeV

Here, we present measurements of the transverse-momentum dependence of elliptic flow v 2 for identified pions and (anti)protons at midrapidity (|η| < 0.35), in 0%–5% central p+Au and 3 He+Au collisions at √ s NN = 200 GeV. When taken together with previously published measurements in d + Au collisions at √ s NN = 200 GeV, the results cover a broad range of small-collision-system multiplicities and intrinsic initial geometries. We observe a clear mass-dependent splitting of v 2 (p T ) in d + Au and 3 He + Au collisions, just as in large nucleus-nucleus (A + A) collisions, and a smaller splitting in p + Au collisions. Both hydrodynamic and transport model calculations successfully describe the data at low p T (< 1.5GeV/c), but fail to describe various features at higher p T . In all systems, the v 2 values follow an approximate quark-number scaling as a function of the hadron transverse kinetic energy per constituent quark (KE T /n q ), which was also seen previously in A + A collisions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Dark Energy Survey year 6 results: Magnification modeling and its impact on galaxy clustering and galaxy-galaxy lensing cosmology

Gravitational lensing magnification alters the observed spatial distribution of galaxies and must be accounted for to prevent biases in cosmological probes of the large-scale structure. We investigate its effects on the Dark Energy Survey Year 6 galaxy clustering and galaxy-galaxy lensing analyses using the fiducial lens (position tracer) sample M ag L im++. Magnification bias is parameterized by a coefficient that describes the response of the number of selected objects per unlensed area element to a change in the lensing convergence. We quantify this coefficient using the BALROG synthetic source injection catalog to account for the complexity of the selection function, and compare these results with simplified estimates. The resulting values of the magnification coefficients for each redshift bin are [3.16 ± 0.08, 2.76 ± 0.21, 4.09 ± 0.15, 4.42 ± 0.16, 4.90 ± 0.29, 4.83 ± 0.25]. Relative to Year 3, this analysis provides more precise and accurate magnification bias estimates through a larger BALROG area and reweighting to better match the data properties. Here, the cosmological results are robust when tested against various magnification parameter prior choices and also when adding cross-clustering between lens redshift bins. Neglecting magnification, however, introduces significant systematic shifts: relative to the fiducial analysis with Gaussian priors centered on the BALROG -derived estimates, we observe shifts of 1.37σ in S 8 and -0.84σ in Ω m (with cosmic shear included: -0.61σ in S 8 and -0.71σ in Ω m ), in agreement with findings from simulated data, demonstrating that magnification must be modeled to avoid biases. Freeing the magnification bias in lens bin 2 leads to unphysical negative values, further justifying its exclusion from the fiducial Year 6 analysis.

Cosmological parameters↗

Electromagnetic quantum effects in anti-de Sitter spacetime

The two-point functions of the vector potential and of the field tensor for the electromagnetic field in the background of anti-de Sitter (AdS) spacetime are evaluated in an arbitrary number of spatial dimensions. First, we consider the two-point functions in the boundary-free geometry and then generalize the results in the presence of a reflecting boundary parallel to the AdS horizon. By using the expressions for the two-point functions of the field tensor, we investigate the vacuum expectation values of the electric field squared and of the energy–momentum tensor. Simple asymptotic expressions are provided near the AdS boundary and horizon.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Exotic quarkonium states in CMS

The studies of the production of the X(3872), either prompt or from B-hadron decays, and of the J/ψϕ mass spectrum in B-hadron decays have been carried out by using pp collisions at √s = 7 TeV collected with the CMS detector at the LHC. The cross-section ratio of the X(3872) with respect to the ψ(2S) in the J/ψπ{sup +}π{sup −} decay channel and the fraction of X(3872) coming from B-hadron decays are measured as a function of transverse momentum (p{sub T}), covering unprecedentedly high values of p{sub T}. For the first time, the prompt X(3872) cross section times branching fraction is extracted differentially in p{sub T} and compared with NRQCD predictions. The dipion invariant-mass spectrum of the J/ψπ{sup +}π{sup −} system in the X(3872) decay is also investigated. A peaking structure in the J/ψϕ mass spectrum near threshold is observed in B{sup ±} → J/ψϕK{sup ±} decays. The data sample, selected on the basis of the dimuon decay mode of the J/ψ, corresponds to an integrated luminosity of 5.2 fb{sup −1}. Fitting the structure to an S-wave relativistic Breit–Wigner lineshape above a three-body phase-space nonresonant component gives a signal statistical significance exceeding five standard deviations. The fitted mass and width values are m = 4148.0 ± 2.4(stat.) ± 6.3(syst.) MeV and Γ = 28+15 − 11(stat.) ± 19(syst.) MeV, respectively. Evidence for an additional peaking structure at higher J/ψϕ mass is also reported.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

H2FAST: Hydrogen Financial Analysis Scenario Tool [SWR 15-06]

The Hydrogen Financial Analysis Scenario Tool, H2FAST, provides a quick and convenient in-depth financial analysis for hydrogen and nonhydrogen systems and services. H2FAST is available as a downloadable Excel spreadsheet. The model uses a generally accepted accounting principles analysis framework and provides annual projections of income statements, cash flow statements, and balance sheets. H2FAST allows users to generate a side-by-side scenario analysis, where a base system can be tested by varying key operating or financing parameters. Detailed capital structure, taxation, and incentives are included. The model has built-in risk analysis allowing impact assessment of parameters bearing user-specified uncertainty ranges. Financial articulation is presented in graphical and tabular format for the user-specified analysis period. The model is self-documented, with embedded help functions and annotation of input parameters. Note: The model is also flexible for providing analysis for International Financial Reporting Standards by adjusting inputs for compliance with their rules. The H2FAST framework has been used for analysis of a variety of systems, e.g., retail hydrogen refueling stations with incentives analysis, ammonia production, methane pyrolysis, seasonal energy storage, hydrogen fleet operations, electric vehicle charging with time of use rate structures, combined heat and power systems, hydrogen production pathways, and hydrogen transmission and distribution. The example cases available for download are intended to demonstrate model functionality and should be populated with user-specific analysis values such as CapEx, OpEx, and capital structure.

Penev, Michael↗

Moltensaltpropnet

MoltenSaltPropnet is a physics-informed machine learning framework that aims to predict the thermophysical properties of molten fluoride and chloride salt mixtures, which are crucial for the design and safety of Generation IV molten salt reactors. The code processes data from the Molten-Salt Thermal Properties Database (MSTDB-TP) and the Janz compendium, converting critically evaluated correlations into fast, differentiable surrogate models for density, viscosity, thermal conductivity, and heat capacity across 448 distinct salt systems. The implementation consists of several key components: 1. Data Curation: The code parses and cleans the raw data, normalizing elemental mole fractions and extracting relevant regression coefficients for various thermophysical properties. 2. Feature Engineering: It generates fixed-length numerical descriptors that encapsulate the composition and temperature, incorporating polynomial interaction terms and dimensionality-reduction techniques to optimize model performance. 3. Coefficient Learning: Four different machine learning architectures are employed: a deep residual network (ResNet), a Kolmogorov–Arnold network (KAN), a sparsity-inducing neural network (SNN), and classical regression models. Each model learns to predict coefficients that define the temperature-dependent correlations for the thermophysical properties. 4. Property Reconstruction: The predicted coefficients are used to compute temperature-dependent property values, ensuring positivity and monotonic trends through a composite loss function that enforces physical constraints. 5. User Interface: An open-source web application enables users to filter the database, train task-specific models, and visualize the results, allowing for rapid exploration of candidate salt mixtures. MoltenSaltPropnet bridges the gap between limited experimental data and high-fidelity reactor simulations, providing a powerful tool for researchers in the field of molten salt reactors and advanced nuclear energy systems.

Retamales, Mauricio Eduardo Tano [Idaho National L↗

The Quasi-Biennial Oscillation in Model-Simulated and Observed Equatorial Temperature of the Lower Stratosphere

In an otherwise thorough survey of metrics for models that simulate the Quasi-Biennial Oscillation, Schenzinger et al. say “there is no comparable observational dataset” to compare with model-simulated stratospheric temperatures (Geosci. Model Dev. 10, 2157-2168, 2017). They compare model temperatures only with reanalysis datasets, which come from numerical weather prediction models and therefore are not direct observations. But stratospheric brightness temperatures have been directly observed by microwave radiometers on board a series of satellites since 1979. Christy and Drouilhet (J. Climate 7, 106-120, 1994) found a QBO signal in 1979-1992 data from the Microwave Sounding Unit’s lower stratospheric Channel 4 (with peak weighting function at the 75hPa pressure level and half-power values at 120 and 40hPa, about 20±5 km altitude). To detect the QBO signal, Christy and Drouilhet used a latitude weighting that matches the QBO’s anti-correlation between the Equator and ±15°. Fernandez et al. also found a QBO signal in 1979-2000 MSU data, using EOF analysis (J. Climate 17, 3934-3946, 2004). Recently, Christy and Covey extended Christy and Drouilhet’s analysis through 2017 (“Stratospheric Temperature,” Section 2b5 in State of the Climate in 2017. Bull. Amer. Meteor. Soc. 99, S150–S152; Figure 2.10c). The QBO signal was again clearly visible. Although temperature trends for the lower atmosphere are sensitive to inter-satellite calibration and other processing details, giving rise to some controversy, data for the lower stratosphere are more robust. Christy and Covey’s Figure 2.9 shows that data processed separately by the National Oceanic and Atmospheric Administration (NOAA) and by Remote Sensing Systems (RSS) gives a QBO index that is virtually identical to that of Christy’s group at the University of Alabama at Huntsville (UAH).

58 GEOSCIENCES↗

Combining Observational and Computational Uncertainty in Calibration Experiments

Traditional computer experiments using emulators have treat the emulator output as containing no error; however, this is not always feasible, as there exist computational codes which produce stochastic output, and future computations may require a balance between the time or resources to run the code and the accuracy of the output. This paper proposes a framework for incorporating both computational uncertainty and observational uncertainty into an analysis using a Gaussian process regression and calibration, and provides an example using simulated output from the one-dimensional diffusion equation. The particular values of observational and computation uncertainty which minimize a cost function are obtained.

97 MATHEMATICS AND COMPUTING↗