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At least 109 records · Page 6

Spatially Accelerated Winding Numbers for Curved Geometry

The generalized winding number (GWN) is a scalar field that supports robust containment queries on curved geometry, including non-watertight, overlapping, and nested boundary representations. While queries can be easily parallelized over samples, direct evaluation on parametric curves and surfaces remains costly for large and complex models. Fast, state-of-the-art GWN approaches leverage a spatial index to approximate the GWN, typically coupled with a Taylor expansion which approximates the GWN contribution for far clusters of geometric primitives. However, such methods operate only on discrete inputs such as triangle meshes and point clouds, and would introduce containment errors near boundaries if applied to curved input. We extend support for fast GWN evaluation over arbitrary collections of NURBS curves in 2D and trimmed NURBS patches in 3D via a Bounding Volume Hierarchy that stores efficiently precomputed moment data in the hierarchy nodes. When querying the hierarchy, approximations for far clusters are used alongside direct evaluation for nearby NURBS primitives, achieving sub-linear complexity while preserving the geometric features in the vicinity of the query point. Central to our performance improvements is an adaptive subdivision strategy for NURBS primitives during a preprocessing phase, creating better spatial partitions while retaining the same accuracy for containment decisions as a direct evaluation. We demonstrate the performance and accuracy of our approach across a large collection of 2D and 3D datasets.

Computer science↗

Coupled-Cluster Theory Employing Approximate Integrals: An Approach to Avoid the Input/Output and Storage Bottlenecks

By representing orbital products in an expansion basis, certain classes of two-electron integrals are approximated for use in CCSD(T) calculations (singles and doubles coupled-cluster plus a perturbational estimate of the effects of connected triple excitations). This leads to a very large reduction in disk storage and input/output requirements, with usually only a modest increase in computational effort. The new procedure will allow very large CCSD(T) calculations to be undertaken, limited only by available processor time. Using the molecular basis as the expansion basis, explicit numerical comparisons of equilibrium geometries, harmonic frequencies, and energy differences indicate that the error due to the use of approximate integrals is less than the error associated with truncation of the molecular basis set.

Rendell, Alistair P.↗

Ultra high resolution molecular beam cars spectroscopy with application to planetary atmospheric molecules

The measurement of high resolution pulsed and continuous wave (CW) coherent anti-Stokes Raman spectroscopy (CARS) measurements in pulsed and steady state supersonic expansions were demonstrated. Pulsed molecular beam sources were characterized, and saturation of a Raman transition and, for the first time, the Raman spectrum of a complex molecular cluster were observed. The observation of CW CARS spectra in a molecular expansion and the effects of transit time broadening is described. Supersonic expansion is established as a viable technique for high resolution Raman spectroscopy of cold molecules with resolutions of 100 MH2.

Byer, R. L.↗

Numerical experiments on the clustering of galaxies

Consistent and robust growth rates for disturbances which lead to galaxy clustering are obtainable with a precision of 1-2 percent, in numerical experiments that encompass such conditions as expansion, nonexpansion, and parameter variations. The experiments have given attention to the dominant physical processes of gravitational clustering in an expanding universe of conventional matter, and are based on n-body integrations for 100,000 particles responding self-consistently to forces of self-gravitation with periodic boundary conditions. Observed structures of the scale of galaxy clusters and superclusters are most easily described in terms of matter swept away from growing empty regions. The result of this process has a cellular appearance which resembles clustering of the scale of large voids and superclusters.

Miller, R. H.↗

Cosmological preference for a negative neutrino mass

The most precise determination of the sum of neutrino masses from cosmological data, derived from analysis of the cosmic microwave background (CMB) and baryon acoustic acoustic oscillations (BAO) from the Dark Energy Spectroscopic Instrument (DESI), favors a value below the minimum inferred from neutrino flavor oscillation experiments. We explore which data is most responsible of this puzzling aspect of the current constraints on neutrino mass and whether it is related to other anomalies in cosmology. We demonstrate conclusively that the preference for negative neutrino masses is a consequence of larger than expected lensing of the CMB in both the two- and four-point lensing statistics. Furthermore, we show that this preference is robust to changes in likelihoods of the BAO and CMB optical depth analyses given the available data. We then show that this excess clustering is not easily explained by changes to the expansion history and is likely distinct from the preference for for dynamical dark energy in DESI BAO data. Finally, we discuss how future data may impact these results, including an analysis of Planck CMB with mock DESI 5-year data. Here, we conclude that the negative neutrino mass preference is likely to persist even as more cosmological data is collected in the near future.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Evaluation of Seismic Artificial Intelligence with Uncertainty

Artificial intelligence has transformed the seismic community with deep learning models (DLMs) that are trained to complete specific tasks within workflows. However, there is still a lack of robust evaluation frameworks for evaluating and comparing DLMs. Here, we address this gap by designing an evaluation framework that jointly incorporates two crucial aspects: performance uncertainty and learning efficiency. To target these aspects, we meticulously construct the training, validation, and test splits using a clustering method tailored to seismic data and enact an expansive training design to segregate performance uncertainty arising from stochastic training processes and random data sampling. The framework’s ability to guard against misleading declarations of model superiority is demonstrated through the evaluation of PhaseNet (Zhu and Beroza, 2018), a popular seismic phase picking DLM, under three training approaches. Our framework helps practitioners choose the best model for their problem and set performance expectations by explicitly analyzing model performance with uncertainty at varying budgets of training data.

58 GEOSCIENCES↗

Signatures of clustering accessible with a Time Projection Chamber: TexAT

Many experimental observables in clustering require high-sensitivity, almost background-free measurements. The use of Time Projection Chambers (TPCs) over the past 15 years have demonstrated their capability as a step change in the accessibility of many of these observables, as well as the possibility to study clustering via new techniques. A summary of the difficulties and pitfalls of determining the type of clustering from observables is briefly discussed, with a focus on α-condensation and the possibility of an additional (Efimov) 0 + state in 12 C, below the Hoyle state. The expansion of the technique used to tackle this challenge to study 3α + p clustering in 13 N is also discussed, highlighting the exciting opportunities TPCs provide to study clustering inaccessible by conventional means. Finally, an overview of the recent and upcoming advances in TPC technology is given as well as listing additional future challenges that are needed to be overcome, in the context of discussing the next-generation upgrade to the existing TexAT TPC, known as TeBAT (TExas Birmingham Active Target).

Bishop, Jack↗

The onset of gravothermal oscillations in globular cluster evolution

We have carried out an extensive set of Fokker-Planck simulations of the evolution of globular clusters on very long timescales, up to 600 times the initial core collapse time t(sub cc). We consider an idealized equal mass star cluster, with a wide range of values for the total number of stars, 7000 less than N less than 2 x 10(exp 6). Our models include the heating effect of compact binaries formed in three-body encounters, which halts the initial core collapse and drives a core reexpansion. Postcollapse gravothermal oscillations of the cluster core are found to occur for all N approximately greater than or equal to 8000. For 8000 approximately less than or equal to N approximately less than or equal to 11,000, the oscillation has a simple, regular waveform with a single, well-defined period. For N approximately equals 12,000, the oscillations become nonlinear in a process resembling a period doubling. For N approximately greater than or equal to 14,000, the waveform of the oscillations becomes increasingly more irregular with increasing N, resembling chaotic behavior for N approximately greater than or equal to 15,000. During the oscillations, the core radius and core mass vary dramatically: by more than a factor of 10 for N greater than 15,000, by more than a factor of 100 for N greater than 5 x 10(exp 4), and by more than a factor of 1000 for N greater than 5 x 10(exp 5). However, even during the times of maximum expansion, the core contains only a small fraction of the cluster mass. For most N values, the maximum core mass at any time after core collapse is less than 1% of the cluster mass. The exceptions lie in the range 5 x 10(exp 4) approximately less than or equal to N approximately equal to or less than 2 x 10(exp 5), where the maximum post-collapse core mass reaches approximately 2% of the cluster mass. We discuss the observational implications of these predictions.

Breeden, Joseph L.↗

The Singlet–Triplet Gap of Cyclobutadiene: The CIPSI-Driven CC( P ; Q ) Study

An accurate determination of singlet−triplet gaps in biradicals, including cyclobutadiene in the automerization barrier region where one has to balance the substantial nondynamical many-electron correlation effects characterizing the singlet ground state with the predominantly dynamical correlations of the lowest-energy triplet, remains a challenge for many quantum chemistry methods. High-level coupled-cluster (CC) approaches, such as the CC method with a full treatment of singly, doubly, and triply excited clusters (CCSDT), are often capable of providing reliable results, but routine application of such methods is hindered by their high computational costs. We have recently proposed a practical alternative to converging the CCSDT energetics at small fractions of the computational effort, even when electron correlations become stronger and connected triply excited clusters are larger and nonperturbative, by merging the CC(P;Q) moment expansions with the selected configuration interaction methodology abbreviated as CIPSI. We demonstrate that one can accurately approximate the highly accurate CCSDT potential surfaces characterizing the lowest singlet and triplet states of cyclobutadiene along the automerization coordinate and the gap between them using tiny fractions of triply excited cluster amplitudes identified with the help of relatively inexpensive CIPSI Hamiltonian diagonalizations.

Basis sets↗

The Three Hundred Project: Modeling baryon and hot-gas fraction evolution in simulated clusters

The baryon fraction of galaxy clusters, expressed as the ratio between the mass in baryons (including both stars and cold or hot gas) and the total mass, is a powerful tool to provide information on the cosmological parameters, while the hot-gas fraction provides indications on the physics of the intracluster plasma and its interplay with the processes that drive galaxy formation. Using cosmological hydrodynamical simulations of about 300 simulated massive galaxy clusters with a median mass M 500 ≈ 7 × 10 14 M ⊙ at z = 0, we model the relations between total mass and either baryon fraction or the hot gas fractions at overdensities Δ = 2500, 500, and 200 with respect to the cosmic critical density, and their evolution from z ∼ 0 to z ∼ 1.3. We utilized the simulated galaxy clusters from the Three Hundred project, which include star formation and feedback from both supernovae and active galactic nuclei. We fit the simulation results for such scaling relations against three analytic forms (linear, quadratic, and logarithmic in a logarithmic plane) and three forms for the redshift dependence, and we considered as a variable both the inverse of the cosmic scale factor, (1 + z), and the Hubble expansion rate, E(z). We show that power-law dependencies on cluster mass poorly describe the investigated relations. A power law fails to simultaneously capture the flattening of the total baryon and gas fractions at high masses, their drop at low masses, and the transition between these two regimes. The other two functional forms provide a more accurate description of the curvature in mass scaling. The fractions measured within smaller radii exhibit a stronger evolution than those measured within larger radii. From the analysis of these simulations, we evince that as long as we include systems in the mass range herein investigated, the baryon or gas fraction can be accurately related to the total mass through either a parabola or a logarithm in the logarithmic plane. The trends are common to all modern hydro simulations, although the amplitude of the drop at low masses might differ. Being able to observationally determine the gas fraction in groups will thus provide constraints on the baryonic physics.

galaxy clusters↗

The motion and distribution of the vibrationally excited H2 in the Orion molecular cloud

Observations of the v=1-0 S(1) and S(0), and v=2-1 S(1) emission lines of H2 in the Orion molecular cloud are presented, showing that the emission region has an approximately circular symmetry, which may be divided into a central and a peripheral region. The emission lines in the central region have a large range of velocities, and predominantly occur at the negative velocities of 0 to -100 km/sec, while those at the periphery are symmetric. The brightness of the peak emission is generally higher at positions in the periphery than in the central region. These results lead to a model of H2 line emission in which there is gas undergoing radial expansion at velocities of up to about 100 km/sec within a region of some 2.5 x 10 to the 17th cm in diameter around the cluster of IR sources. A substantial part of the H2 line emission comes from the outside boundary of this expansion region, where the flow collides with the gas in the molecular cloud.

Nadeau, D.↗

Microstructurally informed synchrotron x-ray analysis revealing helium defect transitions in ultrafine grained tungsten

The formation of insoluble gaseous defects in materials due to nuclear transmutation or ion implantation involves the diffusion of impurity atoms to form atomic defect clusters that coalesce into bubbles or cavities and ultimately degrade the material properties. Transmission electron microscopy (TEM) is limited in its ability to resolve sub-nanometer gas clusters whereas X-ray diffraction (XRD) provides information pertaining to local atomic changes. Here, in this study, helium (He) implanted ultrafine grained tungsten is explored through a multimodal defect characterization campaign combining TEM-informed Small Angle X-ray Scattering (SAXS) analysis, XRD lattice parameter measurements, and nanoscale He cluster quantification from a region of reciprocal space accessible via Wide Angle X-ray Scattering (WAXS). Moderate elevated temperature implantations are shown to produce high concentrations of sub-nanoscale He clusters and small, homogeneously distributed cavities, which collectively are linked to lattice expansion and further substantiated through complementary atomistic simulations. Increased implantation temperatures encourage the diffusion of these defects to the grain boundaries (GBs), leading to lattice relaxation and the growth of large GB cavities manifesting as bimodal size distributions in the SAXS analysis. Overall, our results demonstrate the utility of multimodal synchrotron X-ray analysis in bridging the gap between microscale He cavity quantification and atomic-scale defect analysis.

36 MATERIALS SCIENCE↗

Hubble Space Telescope - New view of an ancient universe

Scheduled for a March 1990 Shuttle launch, the Hubble Space Telescope (HST) will give astronomers a tool of unprecedented accuracy to observe the universe: an optically superb instrument free of the atmospheric turbulence, distortion, and brightness that plague all earthbound telescopes. The observatory will carry into orbit two cameras, a pair of spectrographs, a photometer, and fine guidance sensors optimized for astrometry. The diffraction limit for the 2.4-m aperture of the HST corresponds to 90 percent of the radiation from a point source falling within a circle of 0.1 arcsec angular radius at a wavelength of 633 nm. The 15-year mission will make observations in the ultraviolet as well as the optical spectral region, thus, widening the wavelength window to a range extending from the Lyman alpha wavelengnth of 122 nm to just about 2 microns. The observational program that awaits the HST will include the study of planetary atmospheres, in particular the search for aerosols; the study of globular star clusters within the Galaxy; and the determination of the present rate of expansion of the universe. The HST will achieve resolutions of 0.1 arcsec consistently, regardless of observation duration. The HST engineering challenge is also discussed.

Leckrone, David S.↗

The near-infrared Tully-Fisher relation - A preliminary study of the Coma and Abell 400 clusters

We have started a large project to study the NIR Tully-Fisher (TF) relation using H- and I-band surface photometry of spiral galaxies. A preliminary study of 20 spirals in the Coma and Abell 400 clusters is presented. The NIR images have been used to derive accurate inclinations and total magnitudes, and rotational linewidths are measured from high-quality 21-cm Arecibo data. The scatter in the Coma TF plot is found to be 0.19 mag in the H band and 0.20 mag in the I band for a set of 13 galaxies, if we assume that they are all at the same distance. The deviation of the Coma galaxies from the best-fit Tully-Fisher relation is correlated with their redshift, indicating that some of the galaxies are not bound to the cluster. Indeed, if we treat all the galaxies in the Coma sample as undergoing free Hubble expansion, the TF scatter drops to 0.12 and 0.13 mag for the H- and I-band datasets, respectively. The Abell 400 sample is best fit by a common distance model, yielding a scatter of 0.12 mag for seven galaxies in H using a fixed TF slope. We are in the process of studying cluster and field spirals out to about 10,000 km/s in order to calibrate the NIR TF relation and will apply it to more nearby galaxies to measure the peculiar velocity field in the local universe.

Guhathakurta, Puragra↗

The dynamics of superclusters - Initial determination of the mass density of the universe at large scales

The radial velocities of cluster members of two rich, large superclusters have been measured in order to probe the supercluster mass densities, and simple evolutionary models have been computed to place limits upon the mass density within each supercluster. These superclusters represent true physical associations of size of about 100 Mpc seen presently at an early stage of evolution. One supercluster is weakly bound, the other probably barely bound, but possibly marginally unbound. Gravity has noticeably slowed the Hubble expansion of both superclusters. Galaxy surface-density counts and the density enhancement of Abell clusters within each supercluster were used to derive the ratio of mass densities of the superclusters to the mean field mass density. The results strongly exclude a closed universe.

Ford, H. C.↗

ForestFlow: predicting the Lyman-α forest clustering from linear to nonlinear scales

On large scales, the Lyman-α forest provides insights into the expansion history of the Universe, while on small scales, it imposes strict constraints on the growth history, the nature of dark matter, and the sum of neutrino masses. This work introduces ForestFlow, a novel framework that bridges the gap between large- and small-scale analyses, which have traditionally relied on distinct modeling approaches. Using conditional normalizing flows, ForestFlow predicts the two Lyman-α linear biases (b δ and b η ) and six parameters describing small-scale deviations of the three-dimensional flux power spectrum (P 3D ) from linear theory as a function of cosmology and intergalactic medium physics. These are then combined with a Boltzmann solver to make consistent predictions, from arbitrarily large scales down to the nonlinear regime, for P 3D and any other statistics derived from it. Trained on a suite of 30 fixed-and-paired cosmological hydrodynamical simulations spanning redshifts from z = 2 to 4.5, ForestFlow achieves 3 and 1.5% precision in describing P 3D and the one-dimensional flux power spectrum (P 1D ) from linear scales to k = 5 Mpc −1 and k ∥ = 4 Mpc −1 , respectively. Thanks to its conditional parameterization, ForestFlow shows similar performance for ionization histories and two ΛCDM model extensions – massive neutrinos and curvature – even though none of these are included in the training set. This framework will enable full-scale cosmological analyses of Lyman-α forest measurements from the DESI survey.

79 ASTRONOMY AND ASTROPHYSICS↗

Exploiting Synergies Between Lensing and BAO Surveys for Improved Cosmological Constraints

Pinning down the nature of dark energy is one of the most pressing questions in modern physics and is one of the five key science drivers identified in the P5 report [P514]. Dark energy is thought to be either a cosmological constant with an equation of state w = P/ρ = −1 which remains constant at all times, a new type of fluid with an equation of state that varies with time (w ̸= constant), or dark energy might indicate a breakdown of Einstein’s Theory of General Relativity (GR). It is of critical importance to distinguish between these three scenarios. This can only be accomplished by ambitious and demanding measurements of both the expansion rate of the universe (to track the time evolution of dark energy) together with measurements of the rate at which cosmic structures, such as galaxies and clusters of galaxies, grow with time (the “growth rate”). Because of the challenging nature of such observations, and because no single probe simultaneously measures both expansion and growth, the Dark Energy Task Force [A+06] emphasized the importance of using multiple distinct methods to characterize dark energy.

79 ASTRONOMY AND ASTROPHYSICS↗

Minimal implicit-solvent coarse-grained simulation of Pluronic block copolymers with ionic liquids

Pluronic block copolymers, composed of poly(ethylene oxide) (PEO) and poly(propylene oxide) (PPO) in a triblock structure (PEO–PPO–PEO), are well known for their amphiphilic character and ability to self‐assemble into micelles in aqueous solution. The addition of ionic liquids (ILs) can further modulate the core–shell structures of these copolymers, influencing their stability, critical micellization temperature, and size. However, fully atomistic simulations often become prohibitively expensive due to the size and complexity of these systems. In this work, coarse‐grained simulations using a minimal implicit‐solvent model were performed to examine how two classes of ILs, namely, 1‐alkyl‐3‐methylimidazolium ([C n C 1 im]) and 1‐alkyl‐3‐methylpyrrolidinium ([C n C 1 pyrr]), change the micellization of Pluronic block copolymers in aqueous solution. The effects of IL concentration and alkyl group length were investigated, and the model greatly improved the efficiency of simulating large‐scale micelle systems. Furthermore, the numerical simulations are qualitatively compared with experimental investigations. Our results show that adding ILs expands the micelle core by embedding IL tails among the PPO blocks, thereby increasing overall micelle size. Less polar ILs generally induce more pronounced micellar growth. However, the effect of IL tail length on conformation and micellar packing is non‐monotonic. Up to moderate chain lengths (around C8–C10), the IL tails can extend sufficiently to increase local separation within the micelle; at longer tail lengths, enhanced hydrophobic clustering and steric hindrance cause the tails to bend or fold, capping further expansion. In addition, although block copolymer chains tend to pack more closely in the presence of longer‐tailed ILs, the random coil size of an individual polymer chain does not necessarily shrink. Meanwhile, these insights provide a deeper understanding of how Pluronic/IL systems interact, informing applications in drug delivery, cosmetics, food, and environmental engineering. Finally, our minimal implicit‐solvent model can be applied to larger systems and longer timescales, substantially reducing computational cost while reproducing key structural trends observed experimentally.

Atomistic simulations↗