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At least 775 records · Page 43

CHEMREASONER: Heuristic Search over a Large Language Model’s Knowledge Space using Quantum-Chemical Feedback

The discovery of new catalysts is essential for the design of new and more efficient chemical processes in order to transition to a sustainable future. We introduce an AI-guided computational screening framework unifying linguistic reasoning with quantum-chemistry based feedback from 3D atomistic representations. Our approach formulates catalyst discovery as an uncertain environment where an agent actively searches for highly effective catalysts via the iterative combination of large language model (LLM)-derived hypotheses and atomistic graph neural network (GNN)-derived feedback. Identified catalysts in intermediate search steps undergo structural evaluation based on spatial orientation, reaction pathways, and stability. Scoring functions based on adsorption energies and barriers steer the exploration in the LLM's knowledge space toward energetically favorable, high-efficiency catalysts. We introduce planning methods that automatically guide the exploration without human input, providing competitive performance against expert-enumerated chemical descriptor-based implementations. By integrating language-guided reasoning with computational chemistry feedback, our work pioneers AI-accelerated, trustworthy catalyst discovery.

artificial intelligence↗

Contributions of GRACE to Climate Monitoring

The NASA/German Gravity Recovery and Climate Experiment (GRACE) was launched in March 2002. Rather than looking downward, GRACE continuously monitors the locations of and precise distance between twin satellites which orbit in tandem about 200 km apart. Variations in mass near Earth's surface cause heterogeneities in its gravity field, which in turn affect the orbits of satellites. Thus scientists can use GRACE data to map Earth's gravity field with enough accuracy to discern month to month changes caused by ocean circulation and redistribution of water stored on and in the land. Other gravitational influences, such as atmospheric circulation, post-glacial rebound, and solid earth movements are either independently determined and removed or are negligible on a monthly to sub-decadal timescale. Despite its coarse spatial (>150,000 sq km at mid-latitudes) and temporal (approx monthly) resolutions, GRACE has enabled significant advancements in the oceanic, hydrologic, and cryospheric science, and has great potential for climate monitoring, because it is the only global observing system able to measure ocean bottom pressures, total terrestrial water storage, and ice mass changes. The best known GRACE results are estimates of Greenland and Antarctic ice sheet loss rates. Previously, scientists had estimated ice mass losses using ground and satellite based altimetry and surface mass balance estimates based on snowfall accumulation and glacier discharge. While such measurements are still very useful for their spatial detail, they are imperfectly correlated with large-scale ice mass changes, due to snow and ice compaction and incomplete spatial coverage. GRACE enables scientists to generate monthly time series of Greenland and Antarctic ice mass, which have confirmed the shrinking of the polar ice sheets, one of the most obvious and indisputable manifestations of climate change. Further, GRACE has located and quantified hot spots of ice loss in southeastern Greenland and western Antarctica. For 2002 to present, the rate of ice mass loss has been 200 to 300 GT/yr in Greenland and 70 to 210 GT/yr in Antarctica, and some scientists are suggesting that the rates are accelerating. Similarly, GRACE has been used to monitor mass changes in alpine glaciers. Tamisiea et al. first characterized glacier melt along the southern coast of Alaska, more recently estimated to be occurring at a rate of 84 GT/yr. Chen et al. estimated that Patagonian glaciers are melting at a rate of 28 GT/yr, and estimated that the high mountains of central Asia lose ice at a rate of 47 GT/yr. Tapley et al. and Wahr et al. presented the first GRACE based estimates of changes in column-integrated terrestrial water storage (TWS; the sum of ground-water, soil moisture, surface waters, snow, ice, and water stored in vegetation) at continental scales. Since then, dozens of studies have shown that GRACE based estimates of regional to continental scale TWS variations agree with independent information, and some innovative uses of GRACE data have been developed. Rodell et al. (2004) and Swenson and Wahr (2006) demonstrated that by combining GRACE derived terrestrial water storage changes with observations of precipitation and runoff in a river basin scale water budget, it was possible to produce new estimates of evapotranspiration and atmospheric moisture convergence, essential climate variables that are difficult to estimate accurately. Similarly, GRACE has been used to constrain estimates of global river discharge and the contribution of changes in TWS to sea level rise. Crowley et al. observed a negative correlation between interannual TWS anomalies in the Amazon and the Congo River basin. Yeh et al. and Rodell et al. estimated regionally averaged groundwater storage variations based on GRACE and auxiliary observations. Rodell et al. and Tiwari et al. applied that method to quantify massive groundwater depletion in northern India caused by over reliance on aquifers for irration, and Famiglietti et al. found a similar situation in California's Central Valley. Zaitchik et al. and Lo et al. described approaches to use GRACE to constrain hydrological models, enabling integration of GRACE data with other observations and achieving much higher spatial and temporal resolutions than GRACE alone. Such approaches are now supporting applications including drought and water resources monitoring. Oceanography has likewise benefitted from the independent nature of GRACE observations. One application is measurement of the mass component of sea level rise, which complements radar altimetry and in situ measurements. GRACE also measures ocean bottom pressures (OBP), which help to refine understanding and modeling of ocean circulation and the ocean's fresh water budget, among other things. For example, Hayakawa et al. showed that GRACE observes OBP patterns absent from the background models of oceanic variability. Morison et al. used GRACE to describe important decadal scale shifts in circulation and an ongoing trend of freshening of the western Arctic, important indicators of climate variability. The research of Song and Zlotnicki and Chambers and Willis on GRACE-derived ocean bottom pressures in the sub-polar gyre led to the discovery of an ENSO teleconnection and a long-term change in OBP in the North Pacific sub-polar gyre that was not predicted by an ocean model. Further, Chambers and Willis were able to identify an internal redistribution of mass between Atlantic and Pacific Oceans lasting at least six years, which was not predicted by ocean models and was the first direct evidence of sustained mass transport from one ocean basin to another on periods longer than a year. Boening et al. observed a record increase in OBP over part of the southeastern Pacific in late 2009 and early 2010, primarily caused by wind stress curl associated with a strong and persistent anticyclone and likely related to the concurrent Central Pacific El Nino. GRACE has far surpassed its 5-year design lifetime, but it will likely succumb to the aging of batteries and instrument systems sometime in the next few years. NASA has begun initial development of a follow-on to GRACE with very similar design, which could launch as soon as 2016 and would provide continuity in the data record while improving resolution slightly. Higher resolution time variable gravity missions are also on the drawing board .

Rodell, Matthew↗

Heating and Acceleration of Solar Wind by Parametric Decay Instability Mediated Turbulence

One of the main goals of this project to understand the origin of density fluctuations in the solar winds, as revealed by the NASA’s Flagship satellite Parker Solar Probe (PSP) measurements, which motivates us to simulate and analyze magnetohydrodynamic (MHD) turbulence in the compressible regime. To achieve this goal, we have developed a set of sophisticated turbulence driving methods to study how MHD turbulence will develop under different time-correlated fluctuations at large-scales. Another key advance is that we have developed a new 3+1 (three spatial plus time domain) 4D FFT analysis of simulation data-cubes so that we can perform the spatio-temporal spectrum and mode decomposition studies on MHD turbulence.

79 ASTRONOMY AND ASTROPHYSICS↗

Electrons and protons accelerated in Mercury's magnetic field

Fluxes of protons with energies of about 550 kev and electrons with energies of about 300 kev which exceed approximately 10,000 and 100,000 per sq cm per sec, respectively, have been discovered in the magnetosphere of Mercury. Electron fluxes greater than 1000 per sq cm per sec are also observed in the outbound pass of the Mariner 10 spacecraft through the magnetosheath. The intensity vs time profiles of the particle fluxes in the magnetosphere appear with sudden onsets beginning at interplanetary background levels and persisting for times equivalent to their being distributed spatially over regions having a scale size comparable to the planetary radius. It is shown that the radiation events observed in the magnetosphere and magnetosheath are transient and are not interpretable in terms of stable trapped particle populations.

Simpson, J. A.↗

Artificial auroras in the upper atmosphere. II - Imaging results

On the ATLAS 1 mission (STS-45, launched March 24, 1992) two experiments, AEPI (Atmospheric Emissions Photometric Imaging) and SEPAC (Space Experiments with Particle Accelerators) performed the first of a series of active experiments intended to probe the atmosphere, ionosphere and magnetosphere with electron beams. The luminous artificial aurora generated by the electron beam interaction was detected and measured by AEPI both in white light and in a narrow wavelength band at 427.8 nm (peak intensity 5 kR). Modelling calculation showed that there was a significant contribution from emissions originating near the spacecraft. The spatial intensity distribution of the observed auroral patch is consistent with emission contribution from both high and low altitude regions. An extended tail in the direction of the shuttle wake was observed in the 427.8 nm channel, consistent with a decay time associated with the dissipation of the hot electron plasma.

Mende, S. B.↗

An Experimental Study of a Low-Jitter Pulsed Electromagnetic Plasma Accelerator

An experimental plasma accelerator for a variety of applications under development at the NASA Marshall Space Flight Center is described. The accelerator is a pulsed plasma thruster and has been tested experimentally and plasma jet velocities of approximately 50 kilometers per second have been obtained. The plasma jet structure has been photographed with 10 ns exposure times to reveal a stable and repeatable plasma structure. Data for velocity profile information has been obtained using light pipes embedded in the gun walls to record the plasma transit at various barrel locations. Preliminary spatially resolved spectral data and magnetic field probe data are also presented. A high speed triggering system has been developed and tested as a means of reducing the gun "jitter". This jitter has been characterized and future work for second generation "ultra-low jitter" gun development is identified.

Thio, Y. C. Francis↗

Constraints on Decreases in Eta Carinae's Mass-loss from 3D Hydrodynamic Simulations of Its Binary Colliding Winds

Recent work suggests that the mass-loss rate of the primary star Eta-A in the massive colliding wind binary Eta Carinae dropped by a factor of 2-3 between 1999 and 2010. We present result from large- (+/- 1545 au) and small- (+/- 155 au) domain, 3D smoothed particle hydrodynamics (SPH) simulations of Eta Car's colliding winds for three Eta-A mass-loss rates ( (dot-M(sub Eta-A) = 2.4, 4.8 and 8.5 × 10(exp −4) M(solar)/ yr), investigating the effects on the dynamics of the binary wind-wind collision (WWC). These simulations include orbital motion, optically thin radiative cooling and radiative forces. We find that dot-M Eta-A greatly affects the time-dependent hydrodynamics at all spatial scales investigated. The simulations also show that the post-shock wind of the companion star Eta-B switches from the adiabatic to the radiative-cooling regime during periastron passage (Phi approx.= 0.985-1.02). This switchover starts later and ends earlier the lower the value of dot-M Eta-A and is caused by the encroachment of the wind of Eta-A into the acceleration zone of Eta-B's wind, plus radiative inhibition of Eta-B's wind by Eta-A. The SPH simulations together with 1D radiative transfer models of Eta-A's spectra reveal that a factor of 2 or more drop in dot-M EtaA should lead to substantial changes in numerous multiwavelength observables. Recent observations are not fully consistent with the model predictions, indicating that any drop in dot- M Eta-A was likely by a factor of approx. < 2 and occurred after 2004. We speculate that most of the recent observed changes in Eta Car are due to a small increase in the WWC opening angle that produces significant effects because our line of sight to the system lies close to the dense walls of the WWC zone. A modest decrease in dot-M Eta-A may be responsible, but changes in the wind/stellar parameter of Eta-B, while less likely, cannot yet be fully ruled out. We suggest observations during Eta-Car's next periastron in 2014 to further test for decreases in dot-M Eta-A. If dot-M Eta-A is declining and continues to do so, the 2014 X-ray minimum should be even shorter than that of 2009.

Eta Carinae↗

Microwave microscope studies of trapped vortex dynamics in superconductors

Trapped vortices in superconductors introduce residual resistance in superconducting radio-frequency (SRF) cavities and disrupt the operation of superconducting quantum and digital electronic circuits. Understanding the detailed dynamics of trapped vortices under oscillating magnetic fields is essential for advancing these technologies. We have developed a near-field magnetic microwave microscope to study the dynamics of a limited number of trapped vortices under the probe when stimulated by a localized rf magnetic field. By measuring the local second-harmonic response (𝑃 2⁢f ) at subfemto-Watt levels, we isolate signals exclusively arising from trapped vortices, excluding contributions from surface defects and Meissner screening currents. Toy models of niobium superconductor hosting vortex pinning sites are introduced and studied with time-dependent Ginzburg-Landau (TDGL) simulations of probe/sample interaction to better understand the measured second-harmonic response. The simulation results demonstrate that the second-harmonic response of trapped vortex motion under a localized rf magnetic field shares key features with the experimental data. Here, this measurement technique provides access to vortex dynamics at the micrometer scale, such as depinning events and spatially resolved pinning properties, as demonstrated in measurements on a niobium film with an antidot flux pinning array.

43 PARTICLE ACCELERATORS↗

Regional-Scale 3D Ground-Motion Simulations of M w 7 Earthquakes on the Hayward Fault, Northern California Resolving Frequencies 0–10 Hz and Including Site-Response Corrections

Large earthquake ground-motion simulations in 3D Earth models provide constraints on site-specific shaking intensities but have suffered from limited frequency resolution and ignored site response in soft soils. In this work we report new regional-scale 3D simulations for moment magnitude 7.0 scenario earthquakes on the Hayward Fault, northern California with SW4. Simulations resolved significantly broader band frequencies (0–10 Hz) than previous studies and represent the highest resolution simulations for any such earthquake to date. Seismic waves were excited by a kinematic rupture following Graves and Pitarka (2016) and obeyed wave propagation in a 3D Earth model with topography from the U.S. Geological Survey (USGS) assuming a minimum shear wavespeed, VSmin, of 500 m/s. We corrected motions for linear and nonlinear site response for the shear wavespeed, VS, from the USGS 3D model, using a recently developed ground-motion model (GMM) for Fourier amplitude spectra . At soft soil locations subjected to strong shaking, the site-corrected intensities reflect the competing effects of linear amplification by low V S material, reduction of stiffness during nonlinear deformation, and damping of high frequencies. Sites with near-surface V S of 500 m/s or greater require no linear site correction but can experience amplitude reduction due to nonlinear response. Averaged over all sites, we obtained reasonable agreement with empirical ergodic median GMMs currently used for seismic hazard and design ground motions (epsilon less than 1), with marked improvement at soft sedimentary sites. At specific locations, the simulated shaking intensities show systematic differences from the GMMs that reveal path and site effects not captured in these ergodic models. Results suggest how next generation regional-scale earthquake simulations can provide higher spatial and frequency resolution while including effects of soft soils that are commonly ignored in scenario earthquake ground-motion simulations.

58 GEOSCIENCES↗

Time-dependent-bases with local CUR decomposition method for accelerating turbulent combustion simulations

Here, this study presents a novel reduced-order modeling framework, Time-Dependent Bases with Local CUR decomposition (TDB-L-CUR), designed to efficiently and accurately approximate the species transport equations in reacting flow simulations. The method extends the existing TDB-CUR approach for chemically reacting flows (Jung et al. Comput. Methods Appl. Mech. Engrg. 437 (2025) 117758), which leverages matrix decomposition techniques to form a global-in-space, time-dependent low-dimensional manifold. While TDB-CUR performs well in homogeneous systems, it may be less well-suited to spatially heterogeneous systems such as turbulent flames, where higher-rank approximations are typically required. The proposed TDB-L-CUR framework introduces two methodological extensions to the baseline approach. First, it applies unsupervised clustering to partition the physical domain into distinct regions, enabling spatially localized manifold construction, thereby reducing the rank required for the reduced-order representation. Second, it incorporates a computational singular perturbation (CSP)-based scheme for identifying and penalizing fast species, allowing for spatio-temporally adaptive mitigation of chemical stiffness. The proposed framework is validated on a hierarchy of test cases, including a one-dimensional premixed flame, a two-dimensional nonpremixed ignition case with vortex interaction, and a three-dimensional turbulent premixed flame. TDB-L-CUR significantly improves accuracy over TDB-CUR while further reducing computational cost. The fully on-the-fly formulation of TDB-L-CUR (i.e., requiring no offline training or prior knowledge) makes it a robust and scalable tool for reduced-order modeling of reactive flows.

Local manifold↗

Acceleration and confinement of energetic particles in the 1980 June 7 solar flare

Pulsations with large amplitude and duration have been observed during the hard X-ray and microwave radio bursts associated with the 1980 June 7 solar flare. The high time resolution measurements of 20-800 keV X-rays were made with the X-ray spectrometers aboard the ISEE 3 and P78-1 spacecraft. The radio measurements, covering metric to microwave wavelengths, were made at the Nobeyama and Toyokawa observatories in Japan. The temporal evolution of the X-ray and radio spectra and the polarization and spatial structure of the microwave source have been examined. The following interpretation is found to be consistent with the observations: (1) the variations in the electron acceleration/injection spectrum are responsible for the observed variations in the hard X-ray and microwave emissions; (2) the locations of the hard X-ray and microwave sources are probably different, the X-ray source being located at a lower altitude.

Kane, S. R.↗

A Performance Portable, Fully Implicit Landau Collision Operator with Batched Linear Solvers

Modern accelerators use hierarchical parallel programming models that enable massive multithreading within a processing element (PE), with multiple PEs per device driven by traditional processes. Batching is a technique for exposing PE-level parallelism in algorithms that have traditionally run on MPI processes or multiple threads within a single process. Opportunities for batching arise in, for example, kinetic discretizations of magnetized plasmas where collisions are advanced in velocity space at each spatial point independently. This paper builds on previous work on a high-performance, fully nonlinear, Landau collision operator by batching the linear solver, as well as batching the spatial point problems and adding new support for multiple grids for multiscale, multispecies problems. An anisotropic relaxation verification test that agrees well with previously published results and analytical models is presented. The performance results from NVIDIA A100 and AMD MI250X nodes are presented with hardware utilization analysis for each architecture. Finally, the entire implicit Landau operator time advance is implemented in Kokkos for performance portability, running entirely on the device and is available in the PETSc numerical library.

97 MATHEMATICS AND COMPUTING↗

Global crustal response model

A computer program was developed for calculating the radial displacement due to the body tide as a function of spatial position and time. The positions of the moon and sun were evaluated by means of the Hill-Brown and Newcomb theories, respectively. Green's functions were utilized to simulate the elastic Earth responses due to point loads, a convolution program has been developed to evaluate the elastic Earth responses due to ocean loading by a given ocean tide constituent. These responses include radial and horizontal displacement, tilt and gravity acceleration, and strain tensor components.

Source record↗

Decoupling excitons from high-frequency vibrations in organic molecules

The coupling of excitons in π-conjugated molecules to high-frequency vibrational modes, particularly carbon–carbon stretch modes (1,000–1,600 cm -1 ) has been thought to be unavoidable. These high-frequency modes accelerate non-radiative losses and limit the performance of light-emitting diodes, fluorescent biomarkers and photovoltaic devices. Here, by combining broadband impulsive vibrational spectroscopy, first-principles modelling and synthetic chemistry, we explore exciton–vibration coupling in a range of π-conjugated molecules. We uncover two design rules that decouple excitons from high-frequency vibrations. First, when the exciton wavefunction has a substantial charge-transfer character with spatially disjoint electron and hole densities, we find that high-frequency modes can be localized to either the donor or acceptor moiety, so that they do not significantly perturb the exciton energy or its spatial distribution. Second, it is possible to select materials such that the participating molecular orbitals have a symmetry-imposed non-bonding character and are, thus, decoupled from the high-frequency vibrational modes that modulate the π-bond order. We exemplify both these design rules by creating a series of spin radical systems that have very efficient near-infrared emission (680–800 nm) from charge-transfer excitons. We show that these systems have substantial coupling to vibrational modes only below 250 cm -1 , frequencies that are too low to allow fast non-radiative decay. This enables non-radiative decay rates to be suppressed by nearly two orders of magnitude in comparison to π-conjugated molecules with similar bandgaps. Our results show that losses due to coupling to high-frequency modes need not be a fundamental property of these systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Landscape fragmentation overturns classical metapopulation thinking

Habitat loss and isolation caused by landscape fragmentation represent a growing threat to global biodiversity. Existing theory suggests that the process will lead to a decline in metapopulation viability. However, since most metapopulation models are restricted to simple networks of discrete habitat patches, the effects of real landscape fragmentation, particularly in stochastic environments, are not well understood. To close this major gap in ecological theory, we developed a spatially explicit, individual-based model applicable to realistic landscape structures, bridging metapopulation ecology and landscape ecology. This model reproduced classical metapopulation dynamics under conventional model assumptions, but on fragmented landscapes, it uncovered general dynamics that are in stark contradiction to the prevailing views in the ecological and conservation literature. Notably, fragmentation can give rise to a series of dualities: a) positive and negative responses to environmental noise, b) relative slowdown and acceleration in density decline, and c) synchronization and desynchronization of local population dynamics. Furthermore, counter to common intuition, species that interact locally (“residents”) were often more resilient to fragmentation than long-ranging “migrants.” This set of findings signals a need to fundamentally reconsider our approach to ecosystem management in a noisy and fragmented world.

54 ENVIRONMENTAL SCIENCES↗

Probabilistic predictions and uncertainty estimation for radiological and nuclear effects modeling

Better characterization of meteorological uncertainty is needed to predict the effects of radiological and nuclear releases in the atmosphere. Multi-physics ensembles of atmospheric simulations can estimate uncertainty of physical processes, but they are often limited for computational reasons. Because weather uncertainty is important for emergency response applications, but the conventional way of running multi-physics ensembles is infeasible, we have developed new machine learning-based methods that quickly estimate and identify key sources of meteorological uncertainty. Machine learning accelerates the analysis of weather uncertainty by iteratively learning about model physics options that affect plume predictions. We have demonstrated the power of machine learning by creating a large multi-physics weather and dispersion ensemble dataset containing 1,200 simulations for two hypothetical radiological release scenarios. By training on less than 10% of the ensemble, we can quickly and accurately predict different outcomes, including the mass of radiological material deposited and spatial distribution and extent of contaminated areas.

54 ENVIRONMENTAL SCIENCES↗

FOFB-compatible AC Local Bump as a Potential New Operations Mode for NSLS-II

AC local bumps of the beam orbit developed at NSLS-II are successfully used for accelerator physics studies. Recently, AC bumps localized at light-generating insertion devices (ID) are considered by NSLS-II beamline scientists as a possible user operation mode. The AC perturbation of the X-ray beam in a controllable way will provide a possibility to investigate the effects of the source size and temporal evolution on the coherence of the photon beam. It also can be used to average out the spatial non-uniformity of the beam intensity caused by the beamline optics. Before the implementation of the AC orbit bumps into user operations, we must investigate if the electron beam perturbation affects the other beamlines. A proof-of-principle experiment was carried out: an AC bump was created and well localized in the CSX and/or FXI beamline. Transparency of this AC bump to other beamlines has been studied, the results are discussed.

36 MATERIALS SCIENCE↗

Classification of Adsorbed Hydrocarbons Based on Bonding Configurations of the Adsorbates and Surface Site Stabilities

The design of heterogeneous catalysts can be accelerated by identifying relevant descriptors that accurately and effectively link the binding and activation energies to reactivity. Herein, we investigated scaling relations between binding energies of various hydrocarbon-based adsorbates on three different Pt surfaces and metal binding energies estimated via the recently developed α-scheme model. In this study, we find that the scaling slopes are similar for certain groups of adsorbates, which then can be classified based on their spatial and electronic structure enabling fast description of binding strengths for each member of the class. Hence, our findings show that the binding energies of simple hydrocarbons CH x , x = {0,1,2,3,4}, and CHCH 2 can be used to identify the binding energies of more complex hydrocarbon-based adsorbates. We introduce this classification to establish a generalizable scheme in which complex hydrogenation/dehydrogenation processes of higher hydrocarbons can be predicted via the binding energies of simpler hydrocarbon-based species and ultimately through surface site stabilities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗