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At least 109 records · Page 6

The stellar population in the core of M15

The inner core of the globular cluster M15 within approximately 2 sec of the geometrical center has been explored with high-resolution images taken through several broad-band UV filter with the Faint Object Camera (FOC) on board the Hubble Space Telescope (HST). Approximately 210 stars in this region down to a 5 sigma detection limit of m(sub 220) = 21.5 were reliably identified and located on a UV - U color magnitude diagram for the first time. A majority of stars (about 70% of the total) observed this way lie above the expected main-sequence turn-off of this cluster and below the sparsely populated horizontal branch. The extension of the main sequence above the turn-off separates this population in two roughly equal components situated to the right and left of this line. Most of the former must be classical blue stragglers while the rest belong to a new, as yet unidentified, population of very blue stars. Possibilities include, but are not restricted to, well-mixed single stars, subdwarfs, and helium white dwarfs. Similar objects are also found just outside the core out to approximately 6 sec from the center, but the brighter, presumably more massive ones, are sharply confined to the core itself. The measured excess of bright blue stars and the relative deficiency of bright red giants in the core are consistent with the blue inward color gradient measured from the ground and imply that dynamical evolution can significantly affect the stellar population in the very dense central regions of a high-concentration globular cluster like M15.

De Marchi, Guido↗

Modeling of gamma/gamma-prime phase equilibrium in the nickel-aluminum system

A theoretical model is proposed for the determination of phase equilibrium in alloys, taking into consideration dissimilar lattice parameters. Volume-dependent pair interactions are introduced by means of phenomenological Lennard-Jones potentials and the configurational entropy of the system is treated in the tetrahedron approximation of the cluster variation method. The model is applied to the superalloy-relevant, nickel-rich, gamma/gamma-prime phase region of the Ni-Al phase diagram. The model predicts reasonable values for the lattice parameters and the enthalpy of formation as a function of composition, and the calculated phase diagram closely approximates the experimental diagram.

Sanchez, J. M.↗

The reliability of X-ray constraints of intrinsic cluster shapes

Using the simulation of Katz & White (1993) we have tested the viability of X-ray analysis for constraining the intrinsic shapes of clusters of galaxies considering the effects of both substructure and steep temperature gradients. We restrict our analysis to the aggregate shapes of clusters on scales of r approximately 1-2 Mpc in order to reduce our sensitivity to subclustering in the core. For low redshifts (z less than or approximately = 0.25) the X-ray method accurately measures the true ellipticity of the three-dimensional cluster dark matter provided the inclination of the cluster is known to within approximately 30 deg; assuming the gas is isothermal adds only small errors to the derived shapes. At higher redshifts the X-ray method yields unreliable results since the gas does not trace the cluster gravitational potential. We proffer some necessary conditions for the reliability of X-ray methods characterized by both the amount of substructure in the X-ray surface brightness images and the shapes of the isophotes. We conclude that measurements of the aggregate shapes of clusters on scales r approximately 1-2 Mpc are insensitive to core substructure representing scales of a few hundred kpc. Therefore our results suggest that the X-ray measurements of aggregate cluster shapes by Fabricant, Rybicki, & Gorenstein (1984) and Buote & Canizares (1992) are valid provided that they do not suffer from serious projection effects. A substantial number of Abell clusters observed with the ROSAT PSPC will be amenable to X-ray shape analysis.

Buote, David A.↗

Diffusion quantum Monte Carlo approach to the polaritonic ground state

Making and using polaritonic states (i.e., hybrid electron-photon states) for chemical applications has recently become one of the most prominent and active fields that connects the communities of chemistry and quantum optics. Modeling of such polaritonic phenomena using ab initio approaches calls for new methodologies, leading to the reinvention of many commonly used electronic structure methods, such as Hartree-Fock, density functional, and coupled cluster theories. Here in this work, we explore the formally exact diffusion quantum Monte Carlo approach to obtain numerical solutions to the polaritonic ground state during the dissociation of the H 2 molecular system. Here, we examine various electron-nuclear-photon properties throughout the dissociation, such as changes to the minimum of the cavity Born-Oppenheimer surface, the localization of the electronic wave function, and the average mode occupation. Finally, we directly compare our results to that obtained with state-of-the-art, yet approximate, polaritonic coupled cluster approaches.

74 ATOMIC AND MOLECULAR PHYSICS↗

Directly imaging the cooling flow in the Phoenix cluster

In the centres of many galaxy clusters, the hot (approximately 10 7 kelvin) intracluster medium can become dense enough that it should cool on short timescales. However, the low measured star formation rates in massive central galaxies and the absence of soft X-ray lines from the cooling gas suggest that most of this gas never cools. This is known as the cooling flow problem. The latest observations suggest that black hole jets are maintaining the vast majority of gas at high temperatures. A cooling flow has yet to be fully mapped through all the gas phases in any galaxy cluster. Here we present observations of the Phoenix cluster using the James Webb Space Telescope to map the [Ne vi] λ 7.652-μm emission line, enabling us to probe the gas at 10 5.5 kelvin on large scales. These data show extended [Ne vi] emission that is cospatial with the cooling peak in the intracluster medium, the coolest gas phases and the sites of active star formation. Taken together, these imply a recent episode of rapid cooling, causing a short-lived spike in the cooling rate, which we estimate to be 5,000–23,000 solar masses per year. As a result, these data provide a large-scale map of gas at temperatures between 10 5 kelvin and 10 6 kelvin in a cluster core, and highlight the critical role that black hole feedback has in not only regulating cooling but also promoting it.

79 ASTRONOMY AND ASTROPHYSICS↗

Washboard Terrain on Pluto

Washboard texture or patterning consists of fields of parallel to sub-parallel ridges typically spaced ~1-2 km crest to crest and a few 100 m in amplitude (Fig. 4a in Moore et al., 2016, Science, 351, 1284-1293). For the most part, underlying topography can be easily discerned. We will refer to discrete, well-bounded patches of these landforms as Washboard Terrain (WT). WT is observed to occur along the rim, and just beyond the rim, of Sputnik basin from the West to NNW. Where it is seen in high-resolution data, it has clearly defined limits, beyond which it would be able to be seen if it were there. WT doesn't occur at very low latitudes or very high latitudes (ranging from 22degN to 62degN). WT seems to occur most conspicuously on relatively level, gently sloping terrain. It is restricted to elevations between approximately 2 km to less than +1.5 km (i.e. not at high elevations). The most noticeable regional aspect of the area in which WT occurs is the sinuous valley network, which is suspected to have been formed, or at least substantially modified, by glaciation. WT also appears to occur mainly on an intermediate-albedo reddish material, where seen in enhanced color data. Where it occurs in level terrain, WT tends to trend ENE - there doesn't seem to be a strong local control of its orientation in response to valley drainage directions. WT can display a greater range of orientations where it occurs in higher-relief (not higher elevation) settings such as spurs. WT appears superposed on very ancient landscapes, but is itself cratered locally by clusters of small (approximately 1-3 km) craters, which may be secondaries. This implies that WT may be intermediate in age. Of several working hypotheses, we currently provisionally favor that WT may be akin to terrestrial recessional moraines (or de Geer moraines) associated with the retreat of a higher stand of N2 glaciation that once overfilled Sputnik basin. These putative moraine features may owe their spacing to superseasonal retreat on Milankovitch timescales of approximately 1 Ma. If this hypothesis has validity, then perhaps the intermediate-albedo reddish material may be akin to ground moraine deposits.

Moore, Jeffrey M.↗

Velocity correlations of galaxy clusters

We determine the velocity correlation function, pairwise peculiar velocity difference, and rms pairwise peculiar velocity dispersion of rich clusters of galaxies, as a function of pair separation, for three cosmological models: Omega = 1 and Omega = 0.3 cold dark matter (CDM), and Omega = 0.3 primeval baryonic isocurvature (PBI) models (all flat and Cosmic Background Explorer (COBE)-normalized). We find that close cluster pairs, with separation r is less than or equal to 10/h Mpc, exhibit strong attractive peculiar velocities in all models; the cluster pairwise velocities depend sensitively on the model. The mean pairwise attractive velocity of clusters on 5/h Mpc scale ranges from approximately 1700 km/s for Omega = 1 CDM to approximately 1000 km/s for PBI to approximately 700 km/s for Omega = 0.3 CDM. The small-scale pairwise velocities depend also on cluster mass: richer, more massive clusters exhibit stronger attractive velocities than less massive clusters. On large scales, from approximately 20 to 200/h Mpc, the cluster peculiar velocities are increasingly dominated by bulk and random motions; they are independent of cluster mass. The cluster velocity correlation function is negative on small scales for Omega = 1 and Omega = 0.3 CDM, indicating strong pairwise motion relative to bulk motion on small scales; PBI exhibits relatively larger bulk motions. The cluster velocity correlation function is positive on very large scales, from r approximately 10/h Mpc to r approximately 200/h Mpc, for all models. These positive correlations, which decrease monotonically with scale, indicate significant bulk motions of clusters up to approximately 200/h Mpc. The strong dependence of the cluster velocity functions on models, especially at small separations, makes them useful tools in constraining cosmological models when compared with observations.

Cen, Renyue↗

Membership and Coronal Activity in the NGC 2232 and Cr 140 Open Clusters

This is the second annual performance report for our grant "Membership and Coronal Activity in the NGC 2232 and Cr 140 Open Clusters." We propose to identify X-ray sources and extract net source counts in 8 archival ROSAT HRI images in the regions of the NGC 2232 and Cr 140 open clusters. These X-ray data will be combined with ground-based photometry and spectroscopy in order to identify G, K, and early-M type cluster members. At present, no members later than approximately F5 are currently known for either cluster. With ages of approximately 25 Myr and at a distance of just 320 - 360 pc, the combined late-type membership of the NGC 2232 and Cr 140 clusters will yield an almost unique sample of solar-type stars in the post-T Tauri/pre-main sequence phase of evolution. These stars will be used to assess the level and dispersion in coronal activity levels, as part of a probe of the importance of magnetic braking and the level of magnetic dynamo activity, for solar-type stars just before they reach the ZAMS. Over the past year we have successfully acquired all of the ground-based data necessary to support the analysis of the archival ROSAT X-ray data in the regions around both of these clusters. By the end of 2001 we expect to have completed the reduction and analysis of the ground-based photometry and spectroscopy and will begin the integration of these data with the ROSAT X-ray data. A certain amount of pressure to complete the work on NGC 2232 is coming from the SIRTF project, as this cluster may be a key component to a circumstellar disk evolution GTO program. We are only too happy to try to help and have worked to speed the analysis as much as possible. The primary activity to be undertaken in the next few months is the integration of the groundbased photometry and spectroscopy with the archival ROSAT X-ray data and then writing the paper summarizing our results. The most time consuming portion of this next phase is, of course, seeing the paper through publication in a peer-reviewed journal. Therefore, we have requested a no-cost extension to the grant to allow us to bring this project to a conclusion.

Patten, Brian M.↗

Assessment of DFT functionals for a minimal nitrogenase [Fe(SH) 4 H]- model employing state-of-the-art ab initio methods

We have designed a [Fe(SH)4H]- model with the fifth proton binding either to Fe or S. We show that the energy difference between these two isomers (ΔE) is hard to estimate with quantum-mechanical (QM) methods. For example, different density functional theory (DFT) methods give ΔE estimates that vary by almost 140 kJ/mol, mainly depending on the amount of exact Hartree–Fock included (0%–54%). The model is so small that it can be treated by many high-level QM methods, including coupled-cluster (CC) and multiconfigurational perturbation theory approaches. With extrapolated CC series (up to fully connected coupled-cluster calculations with singles, doubles, and triples) and semistochastic heat-bath configuration interaction methods, we obtain results that seem to be converged to full configuration interaction results within 5 kJ/mol. Our best result for ΔE is 101 kJ/mol. With this reference, we show that M06 and B3LYP-D3 give the best results among 35 DFT methods tested for this system. Brueckner doubles coupled cluster with perturbaitve triples seems to be the most accurate coupled-cluster approach with approximate triples. CCSD(T) with Kohn–Sham orbitals gives results within 4–11 kJ/mol of the extrapolated CC results, depending on the DFT method. Single-reference CC calculations seem to be reasonably accurate (giving an error of ~5 kJ/mol compared to multireference methods), even if the D1 diagnostic is quite high (0.25) for one of the two isomers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Probing configurational disorder in ZnGeN 2 using cluster-based Monte Carlo

ZnGeN 2 is sought as a semiconductor with comparable lattice constant to GaN and tunable band gap for integration in optoelectronic devices. Configurational disorder on the cation sublattice of ZnGeN 2 can strongly modify the electronic structure compared to the ordered material, and both ordered and disordered forms of ZnGeN 2 are candidates for light-emitting diodes and other emitters. The nonisovalent character of the disordered species (Zn 2+ and Ge 4+ ) subjects the cation ordering to strong short-range order effects. To model these effects, we use Monte Carlo (MC) simulations utilizing a cluster expansion to approximate formation enthalpy. Representative disordered configurations in 1024-atom supercells are relaxed in density functional theory calculations. From the MC structures, we extract a short-range order parameter (the N-cation coordination motif), and two long-range order parameters (Bragg-Williams and stretching parameters), and examine their correlations. We perform a thermodynamic integration to determine the mixing entropy and free energy. ZnGeN 2 exhibits a first-order phase transition with pronounced discontinuities in enthalpy and entropy, as well as in the structural order parameters. We discuss the relationship between the effective temperature used in the MC simulation and the growth temperatures in experiment in relation to the crossover from the nonequilibrium to the equilibrium growth regime. This work expands on current models of site disorder in ZnGeN 2 and provides atomic structure models with a systematic variation of the degree of cation disorder.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Relocating microseismicity from downhole monitoring of the Decatur CCS site using a modified double-difference algorithm

SUMMARY The injection of CO2 at the Decatur carbon capture and storage site has generated significant microseismic activity, which occurs in distinct spatial clusters up to approximately 2.2 km from the primary injection well. Accurate and precise event locations are vital for the characterization of the microseismicity to help understand the reservoir response to the CO2 injection, whilst enabling the identification of minor faults and fractures below the resolution of conventional active seismic imaging. However, microseismic monitoring of fluid injection sites, such as Decatur, is often performed using a network of borehole sensors often from a single well. While these downhole sensors have excellent detection capabilities, their poor azimuthal coverage limits the ability to precisely determine event locations. We have developed a modified double-difference relocation algorithm suitable for both 1-D and 3-D velocity models, and which incorporates differential back azimuth observations to allow the benefits of the original double-difference algorithm to be applicable to a downhole microseismic monitoring setting. Applying the modified double-difference algorithm to the microseismicity at Decatur, we have successfully relocated 4293 events. The relocation included over 59 million observations for 757 285 event pairs, split across seven geographic regions. Despite the majority of observations being recorded in only two boreholes, with an almost identical azimuthal coverage, the results have shown to be reliable with significantly reduced residuals and low uncertainties associated with the final locations. We have analysed the residuals in terms of their association with each geographic region, data type, station and individual events, to fully appreciate their influence in the inversion and the fit of the data to the final set of event locations. For each region, the relocated seismicity has become less diffuse with improved clustering, and with newly visible linear features often orientated in a NE–SW direction. These results show the potential improvements that can be made to microseismic event locations recorded by a borehole network with a limited and variable azimuthal distribution.

58 GEOSCIENCES↗

The motions of clusters and group of galaxies

The distributions of peculiar velocities of rich clusters and of groups of galaxies are investigated for different cosmological models and are compared with observations. Four cosmological models are studied: standard cold dark matter (CDM) (omega = 1); low-density CDM (omega = 0.3); hot dark matter (HDM) (omega = 1); and primeval baryonic isocurvature (PBI) (omega = 0.3). All models are normalized to the microwave background fluctuations observed by Cosmic Background Explorer (COBE). We find that rich clusters of galaxies exhibit a Maxwellian distribution of peculiar velocities in all models, as expected from a Gaussian initial density field. The clusters appear to be fundamental and efficient tracers of the large-scale velocity field. The cluster three-dimensional velocity distribution typically peaks at v approximately 600 km/s and extends to high cluster velocities of v approximately 2000 km/s. The low-density CDM model exhibits somewhat lower velocities: it peaks at approximately 400 km/s and extends to approximately 1200 km/s. Approximately 10% (approximately 1% for low-density CDM) of all model rich clusters move with high peculiar velocities of V greater than or = 10(exp 3) km/s. The highest velocity clusters frequently originate in dense superclusters. The model velocity distributions of rich clusters are compared with the model velocity distributions of small groups of galaxies, and of the total matter. The group velocity distribution is, in general, similar to the velocity distribution of the rich clusters. The matter velocity distribution is similar to that of the rich clusters for the omega = 0.3 models; these models exhibit Maxwellian velocity distributions for clusters, for groups, and for matter that are all similar to one another. The mass distribution in the omega = 1 models, however, exhibits a longer tail of high velocities than do the clusters. This high-velocity tail originates mostly from the high velocities that exist within rich clusters. The model velocity distributions of groups and clusters of galaxies are compared with observations. The data exhibit a larger high-velocity tail, to v(sub r) greater than or = 2000 km/s, than is seen in the model simulations (except for HDM). Because of the large observational uncertainties, however, the data are consistent at a approximately 1-3 sigma level with the model predictions and with a Gaussian initial density field. Accurate observations of cluster peculiar velocities, especially at the high-velocity tail, shoud provide powerful constraints on the cosmological models.

Bahcall, Neta A.↗

Flexibility of the factorized form of the unitary coupled cluster Ansatz

The factorized form of the unitary coupled cluster Ansatz is a popular state preparation Ansatz for electronic structure calculations of molecules on quantum computers. It is often viewed as an approximation (based on the Trotter product formula) for the conventional unitary coupled cluster operator. In this work, we show that the factorized form is quite flexible, allowing one to range from a conventional configuration interaction, to conventional unitary coupled cluster, to efficient approximations that lie in between these two. The variational minimization of the energy often allows simpler factorized unitary coupled cluster approximations to achieve high accuracy, even if they do not accurately approximate the Trotter product formula. This is similar to how quantum approximate optimization algorithms can achieve high accuracy with a small number of levels.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Formation of a Strong Heterogeneous Aluminum Lewis Acid on Silica

Abstract Al(OC(CF 3 ) 3 )(PhF) reacts with silanols present on partially dehydroxylated silica to form well‐defined ≡SiOAl(OC(CF 3 ) 3 ) 2 (O(Si≡) 2 ) ( 1 ). 27 Al NMR and DFT calculations with a small cluster model to approximate the silica surface show that the aluminum in 1 adopts a distorted trigonal bipyramidal coordination geometry by coordinating to a nearby siloxane bridge and a fluorine from the alkoxide. Fluoride ion affinity (FIA) calculations follow experimental trends and show that 1 is a stronger Lewis acid than B(C 6 F 5 ) 3 and Al(OC(CF 3 ) 3 )(PhF) but is weaker than Al(OC(CF 3 ) 3 ) and i Pr 3 Si + . Cp 2 Zr(CH 3 ) 2 reacts with 1 to form [Cp 2 ZrCH 3 ][≡SiOAl(OC(CF 3 ) 3 ) 2 (CH 3 )] ( 3 ) by methide abstraction. This reactivity pattern is similar to reactions of organometallics with the proposed strong Lewis acid sites present on Al 2 O 3 .

Samudrala, Kavyasripriya K.↗

Formation of a Strong Heterogeneous Aluminum Lewis Acid on Silica

Abstract Al(OC(CF 3 ) 3 )(PhF) reacts with silanols present on partially dehydroxylated silica to form well‐defined ≡SiOAl(OC(CF 3 ) 3 ) 2 (O(Si≡) 2 ) ( 1 ). 27 Al NMR and DFT calculations with a small cluster model to approximate the silica surface show that the aluminum in 1 adopts a distorted trigonal bipyramidal coordination geometry by coordinating to a nearby siloxane bridge and a fluorine from the alkoxide. Fluoride ion affinity (FIA) calculations follow experimental trends and show that 1 is a stronger Lewis acid than B(C 6 F 5 ) 3 and Al(OC(CF 3 ) 3 )(PhF) but is weaker than Al(OC(CF 3 ) 3 ) and i Pr 3 Si + . Cp 2 Zr(CH 3 ) 2 reacts with 1 to form [Cp 2 ZrCH 3 ][≡SiOAl(OC(CF 3 ) 3 ) 2 (CH 3 )] ( 3 ) by methide abstraction. This reactivity pattern is similar to reactions of organometallics with the proposed strong Lewis acid sites present on Al 2 O 3 .

Samudrala, Kavyasripriya K.↗

Distributed out-of-memory NMF on CPU/GPU architectures

We propose an efficient distributed out-of-memory implementation of the non-negative matrix factorization (NMF) algorithm for heterogeneous high-performance-computing systems. The proposed implementation is based on prior work on NMFk, which can perform automatic model selection and extract latent variables and patterns from data. In this work, we extend NMFk by adding support for dense and sparse matrix operation on multi-node, multi-GPU systems. The resulting algorithm is optimized for out-of-memory problems where the memory required to factorize a given matrix is greater than the available GPU memory. Memory complexity is reduced by batching/tiling strategies, and sparse and dense matrix operations are significantly accelerated with GPU cores (or tensor cores when available). Input/output latency associated with batch copies between host and device is hidden using CUDA streams to overlap data transfers and compute asynchronously, and latency associated with collective communications (both intra-node and inter-node) is reduced using optimized NVIDIA Collective Communication Library (NCCL) based communicators. Benchmark results show significant improvement, from 32X to 76x speedup, with the new implementation using GPUs over the CPU-based NMFk. Good weak scaling was demonstrated on up to 4096 multi-GPU cluster nodes with approximately 25,000 GPUs when decomposing a dense 340 Terabyte-size matrix and an 11 Exabyte-size sparse matrix of density 10 -6 .

97 MATHEMATICS AND COMPUTING↗

A review on recent machine learning applications for imaging mass spectrometry studies

Imaging mass spectrometry (IMS) is a powerful analytical technique widely used in biology, chemistry, and materials science fields that continue to expand. IMS provides a qualitative compositional analysis and spatial mapping with high chemical specificity. The spatial mapping information can be 2D or 3D depending on the analysis technique employed. Due to the combination of complex mass spectra coupled with spatial information, large high-dimensional datasets (hyperspectral) are often produced. Therefore, the use of automated computational methods for an exploratory analysis is highly beneficial. The fast-paced development of artificial intelligence (AI) and machine learning (ML) tools has received significant attention in recent years. These tools, in principle, can enable the unification of data collection and analysis into a single pipeline to make sampling and analysis decisions on the go. There are various ML approaches that have been applied to IMS data over the last decade. Here, in this review, we discuss recent examples of the common unsupervised (principal component analysis, non-negative matrix factorization, k-means clustering, uniform manifold approximation and projection), supervised (random forest, logistic regression, XGboost, support vector machine), and other methods applied to various IMS datasets in the past five years. The information from this review will be useful for specialists from both IMS and ML fields since it summarizes current and representative studies of computational ML-based exploratory methods for IMS.

47 OTHER INSTRUMENTATION↗

Fog Intermittency and Critical Behavior

The intermittency of fog occurrence (the switching between fog and no-fog) is a key stochastic feature that plays a role in its duration and the amount of moisture available. Here, fog intermittency is studied by using the visibility time series collected during the month of July 2022 on Sable Island, Canada. In addition to the visibility, time series of air relative humidity and turbulent kinetic energy, putative variables akin to the formation and breakup conditions of fog, respectively, are also analyzed in the same framework to establish links between fog intermittency and the underlying atmospheric variables. Intermittency in the time series is quantified with their binary telegraph approximations to isolate clustering behavior from amplitude variations. It is shown that relative humidity and turbulent kinetic energy bound many stochastic features of visibility, including its spectral exponent, clustering exponent, and the growth of its block entropy slope. Although not diagnostic, the visibility time series displays features consistent with Pomeau–Manneville Type-III intermittency in its quiescent phase duration PDF scaling (−3/2), power spectrum scaling (−1/2), and signal amplitude PDF scaling (−2). The binary fog time series exhibits properties of self-organized criticality in the relation between its power spectrum scaling and quiescent phase duration distribution.

54 ENVIRONMENTAL SCIENCES↗