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At least 559 records · Page 31

Taming nuclear mass models with Gaussian processes

We propose a new set of nuclear mass predictions based on multiple theoretical mass models. By employing Gaussian process regression with the Matérn kernel, we achieved root-mean-square (rms) deviations below 100 keV for the training dataset. The best-performing mass models achieved rms deviations below 150 keV for the new precise mass data from AME2020, whereas the ensemble average showed robust performance across the nuclear chart. Our approach uniquely combines: (1) systematic refinement of eight mass models through their residuals, (2) physics-informed features, including magic numbers, nucleon parity numbers, neutron excess, and nuclear collectivity, and (3) theory-to-theory validation demonstrating robust extrapolation capability. We find that the Matérn kernel provides superior uncertainty quantification compared to the RBF kernel, with a length-scale analysis revealing enhanced inter-nuclei correlations. We provide complete mass predictions for all unknown nuclides in AME2020, offering valuable constraints for nuclear structure studies and astrophysical modeling when used with proper uncertainty propagation.

Gaussian processes↗

Energy storage in combined gas-electric energy transitions models: The case of California

California’s vision for a net-zero future by 2045 relies heavily on variable renewable energy systems. Thus, energy storage - particularly long-duration storage - could play a fundamental role in reliably supplying low-carbon electricity. We study energy storage using the BRIDGES model, a combined gas-electric capacity expansion model for California across multiple investment periods (2025-2045), modeled with progressively decreasing carbon emission targets to a zero emissions by 2045. This least-cost optimization model includes renewable gas production via power-to-gas, long-term storage of energy in gaseous form, electric energy storage such as through batteries and hydrogen storage, and renewable energy generation, all with capacity tracking and investment. Multiple scenarios are evaluated to examine the sensitivity of the optimal storage portfolio to system-level and sector-level parameters. The scenario results show that all electric energy storage systems - which vary in storage duration - are deployed and required in a net-zero California in 2045, amounting to around 75 GW of storage capacity. Lithium ion systems make up approximately 80% of this power capacity and supply most short-run storage needs. Hydrogen storage - in the form of a power-to-gas-to-power system - emerges as a replacement to conventional natural gas storage, comprising most of the total energy storage capacity (~ 4 TWh). This capacity is less than 5% of the current natural gas storage capacity (94 TWh), indicating sufficient room for repurposing part of the gas infrastructure. A demand-side sensitivity analysis proves that higher electricity demand correlates with more builds of Li-ion batteries, while higher industrial heat demand leads to more builds of long-duration storage systems in a net-zero economy. Furthermore, power-to-gas systems satisfy part of the industrial heat demand by locally supplying renewable gas, which overtakes the traditional centralized gas storage and transfers through pipelines, casting significant doubts on the future of the large-scale gas infrastructure.

03 NATURAL GAS↗

Machine learning models of intermittent operation of RO wellhead water treatment for salinity reduction and nitrate removal

Machine learning models were developed for intermittent multi-mode operation of a wellhead reverse osmosis water purification and desalination system to predict salt passage, nitrate passage, and permeate flux. The models, based on long short-term memory (LSTM) recurrent neural network (RNN) architecture, included an attention mechanism to increase model performance in proximity of the regulatory limit for nitrate. Training and testing of the models for the Startup, Production, Shutdown and Flushing operational modes were based on operational data (consisting of 22 process variables per data sample) acquired every 2–5 s over a six-month period. The significant sets of model input attributes for the different operational modes were assessed via Spearman ranking correlation, Self-Organizing Map (SOM) analysis and feed forward feature selection (FFFS). Although the variability of nitrate passage, salt passage and permeate flux was significant over the four operational modes, prediction performance for the three outcomes were with R2 and Average Absolute Relative Error (AARE) of 0.78–0.95 and 2.96–6.16 %, respectively. Model updates post membrane elements replacement demonstrated similar levels of prediction accuracy. The study results suggest that there is merit in exploring the utility of multi-mode models for sensor fault detection, data imputation, and for potential use in model-predictive control.

Intermittent RO operation↗

In situ probing of structure and deagglomeration of SnO 2 colloids via small-angle X-ray scattering

Transforming dry nanopowders into stable colloidal dispersions remains challenging due to the cohesive forces between the nanoparticles (NPs) which promote agglomeration. Effective dispersion and deagglomeration of these agglomerates is a critical process in the formulation and preparation of nanoparticle-based functional materials via the colloidal route. Understanding the deagglomeration dynamics provides information to improve microstructural quality in various applications by enabling engineering of agglomerate size, structure and morphology. However, the deagglomeration process dynamics with respect to the evolution of the fractal agglomerate structures, particularly for very small NPs, is still poorly understood and requires further investigation. This study employs in situ small-angle X-ray scattering (SAXS) to investigate the sonication-induced deagglomeration of SnO 2 NPs. Electrostatically stabilized SnO 2 colloids with varying primary particle size (6–21 nm) are investigated in a specifically designed in situ cell using synchrotron-based SAXS to study the influence of sonication time and intensity on the nanoscaled agglomerates. Complete structural analysis via SAXS reveals a direct correlation between changes in agglomerate size and structure, size-dependent deagglomeration behavior and a dependence on the overall energy introduced during sonication into the dispersion regardless of the actual power as well as ultrasonic process parameters in case of SnO 2 NPs. The results suggest that control of the dispersion process during ultrasonic deagglomeration results in tailoring agglomerates with respect to size and structure.

Deagglomeration↗

Microbial extracellular polysaccharide production and aggregate stability controlled by switchgrass ( Panicum virgatum ) root biomass and soil water potential

Deep-rooting perennial grasses are promising feedstocks for biofuel production, especially in marginal soils lacking organic material, nutrients, and/or that experience significant water stress. Perennial grass roots influence surrounding soil conditions and microbial activities, and produce extracellular polymeric substances (EPS) composed primarily of extracellular polysaccharides (EPSac). These polymers can alleviate microbial moisture and nutrient stress, and enhance soil characteristics through improved water retention and aggregate stability—which may in turn enhance carbon persistence. Here, we used a 13 CO 2 greenhouse tracer experiment to examine the effect of switchgrass cultivation on EPSac production and origin in a marginal soil with five fertilization/water treatments (control, +N, +NP, +P, low water), and compared these results with measurements of field soils collected after long-term switchgrass cultivation. Soils with added nitrogen and phosphorus (+NP) had the highest root biomass, EPSac and percentage of water-stable soil aggregates. Multiple linear regression analyses revealed that root biomass and soil water potential were important determinants of soil EPSac production, potentially by controlling carbon supply and diurnal changes in moisture stress. Path analysis showed that soil aggregation was positively correlated with bulk soil EPSac content and also regulated by soil water potential. High mannose content indicated the majority of EPSac was of microbial origin and 13 CO 2 labeling indicated that 0.18% of newly fixed plant carbon was incorporated into EPSac. Analysis of field soils suggests that EPSac is significantly enhanced after long-term switchgrass cultivation. Taken as a whole, our greenhouse and field results demonstrate that switchgrass cultivation can promote microbial production of EPSac, providing a mechanism to enhance aggregation in marginal soils.

13c labeling↗

Delineating the Effects of Counterions on the Structural and Vibrational Properties of U(IV) Lindqvist Polyoxometalate Complexes

Herein we conducted a full investigation into the fundamental structural and vibrational properties of uranium(IV) Peacock−Weakley-type lacunary Lindqvist (W 10 ) polyoxometalate (POM) complexes. We recently demonstrated the importance of the secondary lattice elements in tuning the distortion of the D 4d symmetry in W 10 POM complexes, and here, we synthesized eight UW 10 complexes with different alkali metal counterions and evaluated how the composition and packing of counterion species affected complex structural and vibrational properties. Single-crystal X-ray diffraction analysis on complexes 1−8 revealed changes in structural distortion parameters as a function of differences in counterion configurations, while far-infrared and Raman spectra for 1−8 also demonstrated that vibrational mode frequencies were sensitive to changes in counterion composition and packing. To more effectively compare different counterion configurations, we developed counterion effective ionic radius (eIR) as a new structural parameter, and comparisons between structural distortion parameters and eIR values strongly suggested that modulation by the secondary lattice elements can affect structural and vibrational manifolds within POM complexes. Partial least squares (PLS) analysis was used to quantitatively evaluate correlations observed within this investigation, and PLS statistical models showed a strong correlation between counterion eIR and both structural distortion parameters and vibrational mode frequencies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A road map to cosmological parameter analysis with third-order shear statistics: III. Efficient estimation of third-order shear correlation functions and an application to the KiDS-1000 data

Context. Third-order lensing statistics contain a wealth of cosmological information that is not captured by second-order statistics. However, the computational effort it takes to estimate such statistics in forthcoming stage IV surveys is prohibitively expensive. Aims. We derive and validate an efficient estimation procedure for the three-point correlation function (3PCF) of polar fields such as weak lensing shear. We then use our approach to measure the shear 3PCF and the third-order aperture mass statistics on the KiDS-1000 survey. Methods We constructed an efficient estimator for third-order shear statistics that builds on the multipole decomposition of the 3PCF. We then validated our estimator on mock ellipticity catalogs obtained from N -body simulations. Finally, we applied our estimator to the KiDS-1000 data and presented a measurement of the third-order aperture statistics in a tomographic setup. Results. Our estimator provides a speedup of a factor of ∼100–1000 compared to the state-of-the-art estimation procedures. It is also able to provide accurate measurements for squeezed and folded triangle configurations without additional computational effort. We report a significant detection of tomographic third-order aperture mass statistics in the KiDS-1000 data (S/N = 6.69). Conclusions. Our estimator will make it computationally feasible to measure third-order shear statistics in forthcoming stage IV surveys. Furthermore, it can be used to construct empirical covariance matrices for such statistics.

Astronomy & Astrophysics↗

Pitfalls in the n -mode representation of vibrational potentials

Simulations of anharmonic vibrational motion rely on computationally expedient representations of the governing potential energy surface. The n-mode representation (n-MR)—effectively a many-body expansion in the space of molecular vibrations—is a general and efficient approach that is often used for this purpose in vibrational self-consistent field (VSCF) calculations and correlated analogues thereof. In the present analysis, a lack of convergence in many VSCF calculations is shown to originate from negative and unbound potentials at truncated orders of the n-MR expansion. For cases of strong anharmonic coupling between modes, the n-MR can both dip below the true global minimum of the potential surface and lead to effective single-mode potentials in VSCF that do not correspond to bound vibrational problems, even for bound total potentials. The present analysis serves mainly as a pathology report of this issue. Furthermore, this insight into the origin of VSCF non-convergence provides a simple, albeit ad hoc, route to correct the problem by “painting in” the full representation of groups of modes that exhibit these negative potentials at little additional computational cost. Somewhat surprisingly, this approach also reasonably approximates the results of the next-higher n-MR order and identifies groups of modes with particularly strong coupling. The method is shown to identify and correct problematic triples of modes—and restore SCF convergence—in two-mode representations of challenging test systems, including the water dimer and trimer, as well as protonated tropine.

Chemistry↗

Cosmology from Planck CMB lensing and DESI DR1 quasar tomography

We present a measurement of the amplitude of matter fluctuations over the redshift range 0.8 ≤ z ≤ 3.5 from the cross correlation of over 1.2 million spectroscopic quasars selected by the Dark Energy Spectroscopic Instrument (DESI) across 7,200 deg 2 (∼ 170 quasars/deg 2 ) and Planck PR4 (NPIPE) cosmic microwave background (CMB) lensing maps. We perform a tomographic measurement in three bins centered at effective redshiftsz=1.44, 2.27 and 2.75, which have ample overlap with the CMB lensing kernel. From a joint fit using the angular clustering of all three redshift bins (auto and cross-spectra), and including an Q m prior from DESI DR1 baryon acoustic oscillations to break the $Ω_{m}-σ_{8}$ degeneracy, we constrain the amplitude of matter fluctuations in the matter-dominated regime to be $σ_{8}=0.929^{+0.059}_{-0.074}$ and $S_{8}≡σ_{8}(Ω_m/0.3)^{0.5} = 0.922^{+0.059}_{-0.073}$. We provide a growth of structure measurement with the largest spectroscopic quasar sample to date at high redshift, which is ∼ 1.5σ higher than predictions from ΛCDM fits to measurements of the primary CMB from Planck PR4. The cross-correlation between PR4 lensing maps and DESI DR1 quasars is detected with a signal-to-noise ratio of 21.7 and the quasar auto-correlation at 27.2 for the joint analysis of all redshift bins. We combine our measurement with the CMB lensing auto-spectrum from the ground-based Atacama Cosmology Telescope (ACT DR6) and Planck PR4 to perform a sound-horizon-free measurement of the Hubble constant, yielding $H_{0}=69.1^{+2.2}_{-2.6} {\rm \ km\ s}^{-1}{\rm Mpc}^{-1}$ through its sensitivity to the matter-radiation equality scale.

baryon acoustic oscillations↗

Comparative Performance Evaluation of Large Language Models for Extracting Molecular Interactions and Pathway Knowledge

Understanding the interactions and regulatory relationships among biomolecules is essential for deciphering complex biological systems and elucidating the mechanisms behind diverse biological functions. Traditionally, the collection of such molecular interaction data has relied on expert curation, a process that is both time-consuming and labor-intensive. To address these limitations, this study explores the use of large language models (LLMs) to automate the genome-scale extraction of molecular interaction knowledge. Here, we evaluate the performance of various LLMs on key biological tasks, including the identification of protein-protein interactions, detection of genes associated with pathways influenced by low-dose radiation, and inference of gene regulatory relationships. Our findings demonstrate that larger LLMs tend to perform better, particularly in extracting intricate gene and protein interactions. Despite their strengths, these models face challenges in recognizing functionally diverse gene groups and highly correlated regulatory relationships. Through a comprehensive analysis using established molecular interaction and pathway databases, we show that LLMs possess the potential to identify relevant biomolecules and predict their interactions, offering valuable insights and marking a significant step toward AI-driven biological knowledge discovery.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗

A study on the statistical significance of mutual information between morphology of a galaxy and its large-scale environment

ABSTRACT A non-zero mutual information between morphology of a galaxy and its large-scale environment is known to exist in Sloan Digital Sky Survey (SDSS) upto a few tens of Mpc. It is important to test the statistical significance of these mutual information if any. We propose three different methods to test the statistical significance of these non-zero mutual information and apply them to SDSS and Millennium run simulation. We randomize the morphological information of SDSS galaxies without affecting their spatial distribution and compare the mutual information in the original and randomized data sets. We also divide the galaxy distribution into smaller subcubes and randomly shuffle them many times keeping the morphological information of galaxies intact. We compare the mutual information in the original SDSS data and its shuffled realizations for different shuffling lengths. Using a t-test, we find that a small but statistically significant (at $99.9{{\ \rm per\ cent}}$ confidence level) mutual information between morphology and environment exists upto the entire length-scale probed. We also conduct another experiment using mock data sets from a semi-analytic galaxy catalogue where we assign morphology to galaxies in a controlled manner based on the density at their locations. The experiment clearly demonstrates that mutual information can effectively capture the physical correlations between morphology and environment. Our analysis suggests that physical association between morphology and environment may extend to much larger length-scales than currently believed, and the information theoretic framework presented here can serve as a sensitive and useful probe of the assembly bias and large-scale environmental dependence of galaxy properties.

Sarkar, Suman↗

Electronic structure of rhombohedral Cr X 3 ( X = Br, Cl, I) van der Waals crystals

We perform a comprehensive analysis of both the chemical and correlated electronic structure reconstruction of rhombohedral Cr X 3 (X = Br, Cl, I) van der Waals bulk crystals. Using the generalized gradient approximation (GGA) plus dynamical mean-field theory we explicitly demonstrate the importance of local dynamical correlations for a consistent understanding of emergent Kondo quasiparticles and Mott localized electronic states, showing the interplay between material-dependent one-electron GGA line-shape and multiorbital electronic interactions. To probe the correlated paramagnetic electronic state we performed x-ray absorption spectroscopy measurements for CrCl 3 and CrBr 3 bulk crystals. Furthermore, our correlated many-body study is relevant to understanding the electronic structure reconstruction of paramagnetic Cr-trihalide crystals and should be widely applicable to other van der Waals magnetic materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Universal trend of charge radii of even-even Ca–Zn nuclei

Radii of nuclear charge distributions carry information about the strong and electromagnetic forces acting inside the atomic nucleus. Whereas the global behavior of nuclear charge radii is governed by the bulk properties of nuclear matter, their local trends are affected by quantum motion of proton and neutron nuclear constituents. The measured differential charge radii δ$\langle$$r^{2}_{c}$$\rangle$ between neutron numbers N = 28 and N = 40 exhibit a universal pattern as a function of n = N – 28 that is independent of the atomic number. In this work, we analyze this remarkable behavior in even-even nuclei from calcium to zinc using two state-of-the-art theories based on quantified nuclear interactions: the ab initio coupled cluster theory and nuclear density functional theory. Both theories reproduce the smooth rise of differential charge radii and their weak dependence on the atomic number. By considering a large set of isotopic chains, we show that this trend can be captured by just two parameters: the slope and curvature of δ$\langle$$r^{2}_{c}$$\rangle$(n). We demonstrate that these parameters show appreciable model dependence, and the statistical analysis indicates that they are not correlated with any single model property, i.e., they are impacted by both bulk nuclear properties as well as shell structure.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Antiprotons and Elementary Particles over a Solar Cycle: Results from the Alpha Magnetic Spectrometer

We present results over an 11-year Solar cycle of cosmic antiprotons based on 1.1 × 10 6 events in the rigidity range from 1.00 to 41.9 GV. The $\bar{𝑝}$ fluxes exhibit distinct properties. The magnitude of the $\bar{𝑝}$ flux temporal variation is significantly smaller than those of 𝑝, 𝑒 − , and 𝑒 + . A hysteresis between the $\bar{𝑝}$ fluxes and the 𝑝 fluxes is observed, whereas the $\bar{𝑝}$ and 𝑒 − fluxes show a linear correlation. With a model-independent analysis, we found a universal relation between the shape of the rigidity spectrum and the magnitude of flux temporal variation over an 11-year Solar cycle for both positively and negatively charged particles. The simultaneous results on $\bar{𝑝}$ and 𝑝, 𝑒 − , and 𝑒 + provide unique information for understanding particle transport in the Solar System as a function of mass, charge, and spectral shape.

cosmic ray composition & spectra↗

Securing Inverter Communication: Proactive Intrusion Detection and Mitigation System to Tap, Analyze, and Act

The electric grid has undergone rapid, revolutionary changes in recent years; from the addition of advanced smart technologies to the growing penetration of distributed energy resources (DERs) to increased interconnectivity and communications. However, these added communications, access interfaces, and third-party software to enable autonomous control schemes and interconnectivity also expand the attack surface of the grid. To address the gap of DER cybersecurity and secure the grid-edge to motivate a holistic, defense-in-depth approach, a proactive intrusion detection and mitigation system (PIDMS) device was developed to secure PV smart inverter communications. The PIDMS was developed as a distributed, flexible bump-in-the-wire (BITW) solution for protecting PV smart inverter communications. Both cyber (network traffic) and physical (power system measurements) are processed using network intrusion monitoring tools and custom machinelearning algorithms for deep packet analysis and cyber-physical event correlation. The PIDMS not only detects abnormal events but also deploys mitigations to limit or eliminate system impact; the PIDMS communicates with peer PIDMSs at different locations using the MQTT protocol for increased situational awareness and alerting. The details of the PIDMS methodology and prototype development are detailed in this report as well as the evaluation results within a cyber-physical emulation environment and subsequent industry feedback.

14 SOLAR ENERGY↗