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At least 757 records · Page 42

Linkages between riverine flooding risk and economic damage over the continental United States

Economic damages from riverine flooding are expected to grow because of climate change. Yet, there are few 7 studies analyzing flooding damages in the U.S. that clearly measure the roles of hazard, exposure, and vulnerability 8 separately and locally. A lack of this knowledge prohibits spatially detailed predictions of future damages. By being 9 able to separate into these three risk factors, we provide all necessary inputs for uncertainty analysis of the flooding-10 damages forecasts that can incorporate new predictive scenarios for each component. To analyze the flooding risk 11 factors of non-coastal counties within the contiguous U.S. between 1999-2018, we gathered information on (1) 12 property and human damages from flooding, (2) maximum annual river discharge, (3) the number of housing units 13 and the years in which they were built, and (4) the incidence of flooding events. We used the method of trimmed 14 least absolute deviated and trimmed least square estimators to obtain the individual impact of hazard, exposure, and 15 vulnerability in the context of censored flooding damages for panel data. The resulting estimates indicate that 16 exposure has been the main driver of flooding risk for most counties in the U.S. Here, we use these estimates to describe 17 the main source of flooding risk for non-coastal counties for the 1999-2018 period.

54 ENVIRONMENTAL SCIENCES↗

DISTEMA: distance map-based estimation of single protein model accuracy with attentive 2D convolutional neural network

Abstract Background Estimation of the accuracy (quality) of protein structural models is important for both prediction and use of protein structural models. Deep learning methods have been used to integrate protein structure features to predict the quality of protein models. Inter-residue distances are key information for predicting protein’s tertiary structures and therefore have good potentials to predict the quality of protein structural models. However, few methods have been developed to fully take advantage of predicted inter-residue distance maps to estimate the accuracy of a single protein structural model. Result We developed an attentive 2D convolutional neural network (CNN) with channel-wise attention to take only a raw difference map between the inter-residue distance map calculated from a single protein model and the distance map predicted from the protein sequence as input to predict the quality of the model. The network comprises multiple convolutional layers, batch normalization layers, dense layers, and Squeeze-and-Excitation blocks with attention to automatically extract features relevant to protein model quality from the raw input without using any expert-curated features. We evaluated DISTEMA’s capability of selecting the best models for CASP13 targets in terms of ranking loss of GDT-TS score. The ranking loss of DISTEMA is 0.079, lower than several state-of-the-art single-model quality assessment methods. Conclusion This work demonstrates that using raw inter-residue distance information with deep learning can predict the quality of protein structural models reasonably well. DISTEMA is freely at https://github.com/jianlin-cheng/DISTEMA

59 BASIC BIOLOGICAL SCIENCES↗

Rapid Analyses of Sparse Seismoacoustic Data Reveals the Timing and Size of the Accurate Energetic Systems Explosion

On 10 October 2025 an explosion occurred at a facility operated by Accurate Energetic Systems in Humphreys County, Tennessee. The incident resulted in 16 fatalities and created a debris field over several square kilometers. To address remaining questions about explosion timing and size, we collected about 20 seismic and 19 acoustic records of the blast from sensors up to hundreds of kilometers away. We then deployed 10 distinct physics-based, reduced order models (ROMs) that used validated geological structure and atmospheric conditions from the time of the event, along with observations of body- and surface-wave energy, as well as acoustic overpressure and phase duration. Each ROM predicted either timing, yield estimates, or both. We binned these estimates and their uncertainties according to each ROMs’ assumptions about confinement (aboveground, buried fully coupled, and buried partially coupled) and combined these estimates with other forensic data to conclude that the event occurred as a single, aboveground explosion on 10 December 2025 12:47:50.8 ±0.1 s with a yield equivalent to 11.8 [2.3,16.5] tons of Trinitrotoluene. Our estimates align with the Bureau of Alcohol, Tobacco, Firearms and Explosives inventory reports of 11–13 tons. This multimethod approach demonstrates the use of remotely observed geophysical data to rapidly aid conventional forensic investigations of accidental explosions.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

Disentangling the AGN and Star formation Contributions to the Radio–X-Ray Emission of Radio-loud Quasars at 1 < Z < 2

We constrain the emission mechanisms responsible for the prodigious electromagnetic output generated by active galactic nuclei (AGNs) and their host galaxies with a novel state-of-the-art AGN radio-to-X-ray spectral energy distribution model fitting code (ARXSED). ARXSED combines multiple components to fit the spectral energy distributions (SEDs) of AGNs and their host galaxies. Emission components include radio structures such as lobes and jets, infrared emission from the AGN torus, visible-to-X-ray emission from the accretion disk, and radio-to-ultraviolet emission from the host galaxy. Applying ARXSED to the radio SEDs of 20 3CRR quasars at 1 < z < 2 verifies the need for more than a simple power law when compact radio structures are present. The nonthermal emission contributes 91%–57% of the observed-frame 1.25 mm to 850 μm flux, and this component must be accounted for when using these wavelengths to estimate star formation properties. We predict the presence of strong radio-linked X-ray emission in more than half the sample sources. ARXSED estimates median (and the associated first and third quartile ranges) BH mass of ${2.9}_{1.7}^{6.0}\times {10}^{9}\,{M}_{\odot }$ , logarithm of Eddington ratio of $-{1.0}_{-1.2}^{-0.6}$ , and spin of ${0.98}_{0.94}^{0.99}$ for our sample. The inferred AGN torus and accretion disk parameters agree with those estimated from spectroscopic analyses of similar samples in the literature. We present the median intrinsic SED of the luminous radio-loud quasars at 1 < z ≲ 2; this SED represents a significant improvement in the way each component is modeled.

79 ASTRONOMY AND ASTROPHYSICS↗

Hydrothermal solubility of Dy hydroxide as a function of pH and stability of Dy hydroxyl aqueous complexes from 25 to 250 °C

The rare earth elements (REE) have important applications in green energy technologies. The formation of mineral deposits in geologic systems commonly involves hydrothermal fluids which can mobilize the REE. However, the REE speciation is not well known as a function of pH. The thermodynamic properties of REE hydroxyl complexes used in geochemical models are based on the Helgeson-Kirkham-Flowers (HKF) equation of state parameters which were derived by extrapolation of low temperature experimental and estimated data. In this study, Dy hydroxide solubility experiments are combined with available literature data to improve these models from 25 to 250 °C and optimize the thermodynamic properties of Dy 3+ and Dy hydroxyl complexes using GEMSFITS. Batch-type solubility experiments were conducted from 150 to 250 °C and at saturated water vapor pressure in perchloric acid solutions with initial pH values of 2 to 5 in 0.5 pH unit increments. The measured solubility of Dy hydroxide is retrograde with temperature and decreases with pH. The logarithm of total dissolved Dy molality ranges from –2.3 to –5.3 at 150 °C (pH 4.7–5.5), from –2.4 to –5.6 at 200 °C (pH 3.9–5.1), and from –3.7 to –6.9 at 250 °C (pH of 3.4 and 5.0). The optimized standard partial molal Gibbs energies of formation (Δ f G° T ) derived for Dy 3+ and DyOH 2+ display a close to linear relationship with temperature, fitting with previous optimizations based on DyPO 4 solubility data in the literature. A comparison of the optimized ΔfG°T values for aqueous Dy species with predictions from available HKF parameters indicates significant differences ranging from +11 to –26 kJ/mol between 25 and 250 °C. The experimental fits are used to derive the Dy hydroxide solubility products (K s0 ) and formation constants for the hydrolysis of Dy (β n with n = 1 to 3; Dy 3+ + nOH – = DyOH n 3-n ) as a function of temperature. The optimization method presented yields accurate thermodynamic properties for the Dy 3+ aqua ions and the DyOH 2+ species at the acidic to mildly acidic pH studied whereas more experimental work is needed at near-neutral and alkaline conditions to better constrain the other hydroxyl complexes. Furthermore, the optimized thermodynamic data have a significant impact on geochemical modeling of the mobility and solubility of REE minerals in acidic hydrothermal fluids.

58 GEOSCIENCES↗

Diverging climate response of corn yield and carbon use efficiency across the U.S.

Abstract In this paper, we developed an open-source package to analyze the overall trend and responses of both carbon use efficiency (CUE) and corn yield to climate factors for the contiguous United States. Our algorithm enables automatic retrieval of remote sensing data through the Google Earth Engine (GEE) and U.S. Department of Agriculture (USDA) agricultural production data at the county level through application programming interface (API). Firstly, we integrated satellite products of net primary productivity and gross primary productivity based on the Moderate Resolution Imaging Spectroradiometer (MODIS) sensor, and climatic variables from the European Centre for Medium-Range Weather Forecasts. Secondly, we calculated CUE and commonly used climate metrics. Thirdly, we investigated the spatial heterogeneity of these variables. We applied a random forest algorithm to identify the key climate drivers of CUE and crop yield, and estimated the responses of CUE and yield to climate variability using the spatial moving window regression across the U.S. Our results show that growing degree days (GDD) has the highest predictive power for both CUE and yield, while extreme degree days (EDD) is the least important explanatory variable. Moreover, we observed that in most areas of the U.S., yield increases or stays the same with higher GDD and precipitation. However, CUE decreases with higher GDD in the north and shows more mixed and fragmented interactions in the south. Notably, there are some exceptions where yield is negatively correlated with precipitation in the Missouri and Mississippi River Valleys. As global warming continues, we anticipate a decrease in CUE throughout the vast northern part of the country, despite the possibility of yield remaining stable or increasing.

54 ENVIRONMENTAL SCIENCES↗

Hiperclust

This software leverages transfer learning to analyze atom probe tomography (APT) data. It is trained on synthetic data and then applies this knowledge to predict the optimal number of clusters for a given APT dataset. Initially, the software used preliminary clustering to estimate the general structure of the data. Based on this, it provides suggestions for key parameters like minimum cluster size and minimum number of points. These parameters are critical for algorithms like HDBSCAN, ensuring accurate cluster formation without the need for trial-and-error testing. The software runs on High-Performance computing (HPC) systems, enabling fast, scalable analysis of large APT datasets, ultimately saving time and improving the reliability of clustering outcomes.

Tang, Yalei [Idaho National Laboratory (INL), Idah↗

Electron emission from bromouracil and uracil induced by protons and radiosensitization

Absolute double differential cross sections (DDCS) of electrons emitted from uracil and 5-bromouracil (BrU) in collisions with protons of energy 200 keV have been measured for various forward and backward emission angles over wide range of electron energies. The measured DDCS are compared with the continuum distorted wave-eikonal initial state (CDW-EIS) calculations. The optimized structure of the BrU was estimated along with the population analysis of all the occupied orbitals using a self-consistent field density. A comparison between the measured DDCS data for the two molecules show that the cross section of low energy electrons emitted from BrU is substantially larger than that for uracil. The BrU-to-uracil DDCS ratios obtained from the present measurements indicate an enhancement of the electron emission by a factor which is as large as 2.0 to 2.5. These electrons being the major agent for damaging the DNA/RNA of the malignant tissues, the present results are expected to provide an important input for the radiosensitization effect in hadron therapy. It is noteworthy to mention that the CDW-EIS calculations for Coulomb ionization cannot predict such enhancement. A large angular asymmetry is observed for uracil with a broad structure, which is absent in case of BrU.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

FLOWERS AEP: An Analytical Model for Wind Farm Layout Optimization

Annual energy production (AEP) is commonly used in objective functions for wind farm layout optimization. AEP is proportional to wind farm power production integrated over an annual distribution of free-stream wind conditions. Physics-based estimates of wind farm power production typically rely on low-fidelity engineering wake models that approximate the steady-state wind farm flow field. AEP estimates are then obtained by performing independent simulations for discrete wind conditions and using rectangular quadrature to account for each condition's expected frequency of occurrence. Depending on the number of simulated discrete wind conditions, this numerical integral could be hampered by poor accuracy or high computational costs. The FLOWERS AEP model instead poses an analytical integral of the engineering wake model over the variable wind conditions, yielding a closed-form, analytical function for wind farm AEP. This paper derives the analytical functions for FLOWERS AEP and its derivatives with respect to turbine position, which are useful for gradient-based wind farm layout optimization, in nondimensional form. We then analyze the benefits of the FLOWERS AEP model over conventional reference models, focusing on its low cost, adequate wake loss predictions, and smooth design space. Although the FLOWERS approach is found to predict the exact value of AEP with some error relative to the reference model (within 14% on average), it dramatically reduces computation time by an order of magnitude, produces a qualitatively similar design space at relatively low resolution, and yields comparable optimal layouts. This significant speed improvement is critical in layout optimization applications, where determining an optimal layout in an efficient manner is more important than precise AEP prediction.

17 WIND ENERGY↗

Automated identification and calculation of prompt effects in kinetic mechanisms using statistical models

The kinetics of prompt dissociation involves rovibrationally excited species (generally formed by exothermic reactions) which may dissociate or isomerize prior to thermalization via collisions with the bath gas. Treating such rovibrationally excited species (so-called "hot" species) with standard kinetic phenomenology may result in incorrect macroscopic representation of their reactivity. Here this work presents the first fully automated methodology for the calculation of prompt effects of a chosen species in a kinetic mechanism, including (i) reaction selection; (ii) theoretical calculation of rate constants and prompt branching fractions; and (iii) final rate constant fitting. The energy partition between hot fragments is estimated using a variety of statistical models, including a new physically sound microcanonical statistical model based on the rovibrational density of states of the fragments. The methodology is validated against literature data for the prompt dissociations of HCO and C 3 H 7 radicals. The microcanonical statistical model is in better agreement with trajectory simulations for larger species and is thus applicable for practical systems that typically involve large molecules, for which direct dynamics calculations are impractical. The automated workflow is applied to the evaluation of the effects of prompt dissociation for two isomeric radicals C 4 H 7 1-3 (1-methylallyl) and C 4 H 7 1-4 (3-buten-1-yl). Twelve H-atom abstraction reactions are selected and the corresponding rate constants are computed with first principles theory. The microcanonical statistical model predicts that prompt dissociations of C 4 H 7 1-3 and C 4 H 7 1-4 are already significant at 1000K, resulting in differences of up to an order of magnitude at 2000K with respect to the phenomenological thermal rate constants. To illustrate the effects of prompt dissociation on simulations of experimental data, the calculated prompt rate constants are implemented in both CRECK and C3MechV3.3 kinetic mechanisms. Simulations of experimental flame data illustrate the noticeable impact of prompt dissociation kinetics on the high-temperature combustion reactivity of C 4 H 8 -1 and C 4 H 8 -2.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Scaling of Transition State Vibrational Frequencies and Application of d -Band Theory to the Brønsted–Evans–Polanyi Relationship on Surfaces

Semiempirical energy relations provide a means of estimating thermodynamic properties. Specifically, linear scaling relationships (LSRs) and Brønsted–Evans–Polanyi (BEP) relationships correlate adsorption energies between adsorbates across surfaces and reaction energies with activation barriers, respectively. Although vibrational scaling relations (VSRs) exist between adsorbates at identical sites, scaling between vibrational frequencies of adsorbed local minima and transition states is lacking. Here, we present density functional theory calculations for AH X (A = C, N, O) diffusions on transition metal surfaces and reveal linear scaling between frequencies of local minima and the transition state between those minima. Using d-band theory and linear muffin tin orbital theory (LMTO), we derive the slopes of these transition state vibrational scaling relations (TSVSRs) and, in so doing, provide a rigorous theory extending the original BEP relations developed for solution chemistry to surface chemistry. Furthermore, with a single reference DFT calculation, we predict the slopes and quantify uncertainty in the predictions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Simplified Model and Approach to Transform Infrared Surface Temperature to Film Effectiveness in a Conjugate Heat Transfer Experiment

In the pursuit of more efficient gas turbines, film cooling is a critical technology. This article describes a simplified engineering model based on a one-dimensional thermal resistance network. The model is used to relate film-cooling effectiveness and heat transfer augmentation to local overall cooling effectiveness in a conjugate flat plate experiment. Here, this article presents experimental proof-of-concept data to demonstrate the potential for this model. In contrast to previous approaches, neither the wall heat flux nor the adiabatic wall temperature is required to estimate the local film-cooling performance parameters. The model predicts surface temperatures that are within the experimental uncertainties over the range for which the model is trained and to within five percent when the model is extrapolated to higher coolant channel Reynolds numbers. This article is relevant to conjugate test rigs that can measure the hot-surface temperature distribution with and without film cooling. This information may also be relevant to designers as a method to approximate surface temperatures or used as an approximate heat transfer model for optimization studies.

advanced turbines↗

Are we modeling the properties of unconventional shales correctly?

Technological advancements have led to impressive growth in hydrocarbon (HC) production from unconventional shale reservoirs. However, major limiting factors in shale gas development are i) low recovery of gas in place (<20%), (ii) a rapid decline in well productivity, iii) release of contaminants, despite the use of advanced hydraulic fracturing fluids and multiple fracturing stages. This is mainly due to a lack of understanding of the nanoscale physicochemical properties of shales, especially that of kerogen, the macromolecule that is not only the source of the majority of the HC’s in shales but also holds most of the HC’s in adsorbed state. Over the last few years, a large number of studies have been published on simulating the physicochemical properties of shale utilizing molecular models of kerogen. However, the molecular models of kerogen input into these simulations are based on the kerogen “type” derived from a very limited number of shale samples. In this paper, we examine the variations that can exist in kerogen structure within a particular kerogen “type” across different shale basins and single shale basin at similar thermal maturity levels. We propose that using kerogen “type” based structural models for molecular simulations could lead to inaccurate estimation of HC reserves, HC recovery, HC production, frackability, and quantity and quality of produced water. Our study highlights the need for developing a better classification of kerogen based on its “molecular structure” instead of “type” for a more accurate prediction of physicochemical properties of shales.

04 OIL SHALES AND TAR SANDS↗

Development of a Systematic and Extensible Force Field for Peptoids (STEPs)

Peptoids (N-substituted glycines) are a class of biomimetic polymers that have attracted significant attention due to their accessible synthesis and enzymatic and thermal stability relative to their naturally occurring counterparts (polypeptides). While these polymers provide the promise of more robust functional materials via hierarchical approaches, they present a new challenge for computational structure prediction for material design. The reliability of calculations hinges on the accuracy of interactions represented in the force field used to model peptoids. For proteins, structure prediction based on sequence and de novo design has made dramatic progress in recent years; however, these models are not readily transferable for peptoids. Current efforts to develop and implement peptoid-specific force fields are spread out, leading to replicated efforts and a fragmented collection of parameterized sidechains. Here, we developed a peptoid-specific force field containing 70 different side chains, using GAFF2 as starting point. The new model is validated based on the generation of Ramachandran-like plots from DFT optimization compared against force field reproduced potential energy and free energy surfaces as well as the reproduction of equilibrium cis/trans values for some residues experimentally known to form helical structures. In conclusion, equilibrium cis/trans distributions (Kct) are estimated for all parameterized residues to identify which residues have an intrinsic propensity for cis or trans states in the monomeric state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A Metastable CaSH 3 Phase Composed of HS Honeycomb Sheets that is Superconducting Under Pressure

Evolutionary searches have predicted a number of ternary Ca–S–H phases that could be synthesized at pressures of 100–300 GPa. P6 3 /mmc CaSH 2 , Pnma CaSH 2 , Cmc2 1 CaSH 6 , and I$\bar{4}$CaSH 20 were composed of a Ca–S lattice along with H 2 molecules coordinated in a “side-on” fashion to Ca. The H–H bond lengths in these semiconducting phases were elongated because of H 2 σ → Ca d donation, and Ca d → H 2 σ* back-donation, via a Kubas-like mechanism. P$\bar{6}$m2 CaSH 3 , consisting of two-dimensional HS and CaH 2 sheets, was metastable and metallic above 128 GPa. The presence of van Hove singularities increased its density of states at the Fermi level and concomitantly the superconducting critical temperature, which was estimated to be as high as ~100 K at 128 GPa. Furthermore, this work will inspire the search for superconductivity in materials based upon honeycomb HX (X = S, Se, Te) and MH 2 (M = Mg, Ca, Sr, Ba) layers under pressure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Deuteron-Deuteron Elastic and Three and Four-Body Breakup Scattering Using the Faddeev-Yakubovskii Equations

The deuteron-deuteron elastic and three and four-body breakup scattering cross section have been calculated using the Faddeev-Yakubovskii (FY) chain-of-partition momentum-space equations. In this calculation the initial two-cluster potential is split into separable and non-separable components, and the effective potential is reduced to elastic two-body and three and four-body breakup open-channels and a closed-channel many-body contribution. The closed-channel contribution is determined by minimizing a variational bound. The Coulomb interaction was included by expanding the initial and final Coulomb states in a Coulomb-Sturmian basis. The three sets of chain-of-partition integral equations were solved for the elastic and three and four-body breakup scattering amplitudes. The calculations were performed for the S = 2 spin/L = 0 angular-momentum state. The elastic and double-breakup calculations were performed for energies up to E = 5.48 MeV, while the single-breakup calculations were performed for energies up to E = 4.17 MeV. In the case of elastic scattering, the calculated scattering length of 5 a dd = 7.8 ± 0.3 fm is in good agreement with a FY cluster reduction calculation. The calculated phase shift is smaller than that predicted by the resonating group model and this difference is believed to be due to the differences in the potential and calculation methods. The breakup cross sections were calculated as a function of initial deuteron momentum and fragmented-deuteron momentum. Here, the d+d → d+n+p cross sections were compared with neutron yield measurements and, while the measurements also included the L > 0 components, the general features were consistent. Estimates of the calculational uncertainties/bias are provided.

42 ENGINEERING↗

AnisONet: A deep neural operator-based anisotropic permeability upscaler from pore to Darcy scale

Directional permeability variations, which govern directional fluid flow in porous media with anisotropy, are important to accurately predict flow behavior, reactive transport, and fluid–solid interactions for various processes such as enhanced geothermal systems, energy storage devices, and biological systems. However, the intricate architecture of porous media makes it difficult to predict directional permeabilities. In this work, we present a novel machine learning (ML) framework, AnisONet, built upon an integration of a convolutional neural network, Swin transformer, and the deep operator network architecture, designed to predict anisotropic permeability and upscale predictions to larger spatial domains. First, AnisONet was evaluated with three classes of two-dimensional (2D) porous media, including synthetic circular and elliptical grains and natural sandstone grains from micro-computed tomography images. A lattice Boltzmann model (LBM) was used to calculate directional permeabilities at every 10° angle, producing 19 data points per image of porous media. AnisONet is then trained to predict permeability as a function of rotation angle. AnisONet showed strong predictive capability of directional permeability. Second, we tested our model for five upscaling cases with a large image size in the finite-element method (FEM) for 2D Darcy flow with various permeability tensor construction methods. Overall, upscaled permeability tensors in FEM simulations produce a reasonably good match with LBM results, highlighting the importance of selecting appropriate tensor formation strategies for accurate permeability upscaling. AnisONet, as a directional permeability estimator, could be further developed for more complex geometries, with the potential to develop a foundational ML model for various applications in porous media.

42 ENGINEERING↗

Error and Correction Analysis for the FFA@CEBAF Energy Upgrade

An energy upgrade design for the Continuous Electron Beam Accelerator Facility (CEBAF) is under development, using fixed field alternating gradient (FFA) return arcs to recirculate electron beam up to an additional five times through the accelerating structures at CEBAF. A necessary component of any large accelerator is a beam steering and optical correction system. Small environmental changes and system errors can lower beam quality or even shut down the machine; and in pursuit of the scientific mission of JLab, high quality electron beams must be delivered to the experimental halls on a predictable schedule. Correction in the novel FFA arcs of the current upgrade design is complicated by several factors. These complexities inform the choice of correction algorithm structure and parameter values. A baseline algorithm in addition to diagnostic and correction hardware configuration is presented. The effect of this correction protocol is shown with respect to estimated errors, and several possible extensions of the algorithm are discussed. This work presents an important proof of concept for the FFA@CEBAF design effort, and provides a functional correction strategy which may be simply adjusted and optimized for future design changes.

Coxe, Alex [Old Dominion Univ., Norfolk, VA (Unite↗