The Nature of Conceptual Understanding in Biomedicine: The Deep Structure of Complex Ideas and the Development of Misconceptions. Technical Report No. 440.

ERIC Educational Resources Information Center

Feltovich, Paul J.; And Others

This report presents a general framework for studying the acquisition and cognitive representation of biomedical concepts and analyzing the nature and development of misconceptions. The central approach of the report is a selective and highly concentrated analysis of the true nature of clusters of complex concepts and the manner in which they are…

Dissociation kinetics of metal clusters on multiple electronic states including electronic level statistics into the vibronic soup

NASA Astrophysics Data System (ADS)

Shvartsburg, Alexandre A.; Siu, K. W. Michael

2001-06-01

Modeling the delayed dissociation of clusters had been over the last decade a frontline development area in chemical physics. It is of fundamental interest how statistical kinetics methods previously validated for regular molecules and atomic nuclei may apply to clusters, as this would help to understand the transferability of statistical models for disintegration of complex systems across various classes of physical objects. From a practical perspective, accurate simulation of unimolecular decomposition is critical for the extraction of true thermochemical values from measurements on the decay of energized clusters. Metal clusters are particularly challenging because of the multitude of low-lying electronic states that are coupled to vibrations. This has previously been accounted for assuming the average electronic structure of a conducting cluster approximated by the levels of electron in a cavity. While this provides a reasonable time-averaged description, it ignores the distribution of instantaneous electronic structures in a "boiling" cluster around that average. Here we set up a new treatment that incorporates the statistical distribution of electronic levels around the average picture using random matrix theory. This approach faithfully reflects the completely chaotic "vibronic soup" nature of hot metal clusters. We found that the consideration of electronic level statistics significantly promotes electronic excitation and thus increases the magnitude of its effect. As this excitation always depresses the decay rates, the inclusion of level statistics results in slower dissociation of metal clusters.

The OGCleaner: filtering false-positive homology clusters.

PubMed

Fujimoto, M Stanley; Suvorov, Anton; Jensen, Nicholas O; Clement, Mark J; Snell, Quinn; Bybee, Seth M

2017-01-01

Detecting homologous sequences in organisms is an essential step in protein structure and function prediction, gene annotation and phylogenetic tree construction. Heuristic methods are often employed for quality control of putative homology clusters. These heuristics, however, usually only apply to pairwise sequence comparison and do not examine clusters as a whole. We present the Orthology Group Cleaner (the OGCleaner), a tool designed for filtering putative orthology groups as homology or non-homology clusters by considering all sequences in a cluster. The OGCleaner relies on high-quality orthologous groups identified in OrthoDB to train machine learning algorithms that are able to distinguish between true-positive and false-positive homology groups. This package aims to improve the quality of phylogenetic tree construction especially in instances of lower-quality transcriptome assemblies. https://github.com/byucsl/ogcleaner CONTACT: sfujimoto@gmail.comSupplementary information: Supplementary data are available at Bioinformatics online. © The Author 2016. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

Cluster-level statistical inference in fMRI datasets: The unexpected behavior of random fields in high dimensions.

PubMed

Bansal, Ravi; Peterson, Bradley S

2018-06-01

Identifying regional effects of interest in MRI datasets usually entails testing a priori hypotheses across many thousands of brain voxels, requiring control for false positive findings in these multiple hypotheses testing. Recent studies have suggested that parametric statistical methods may have incorrectly modeled functional MRI data, thereby leading to higher false positive rates than their nominal rates. Nonparametric methods for statistical inference when conducting multiple statistical tests, in contrast, are thought to produce false positives at the nominal rate, which has thus led to the suggestion that previously reported studies should reanalyze their fMRI data using nonparametric tools. To understand better why parametric methods may yield excessive false positives, we assessed their performance when applied both to simulated datasets of 1D, 2D, and 3D Gaussian Random Fields (GRFs) and to 710 real-world, resting-state fMRI datasets. We showed that both the simulated 2D and 3D GRFs and the real-world data contain a small percentage (<6%) of very large clusters (on average 60 times larger than the average cluster size), which were not present in 1D GRFs. These unexpectedly large clusters were deemed statistically significant using parametric methods, leading to empirical familywise error rates (FWERs) as high as 65%: the high empirical FWERs were not a consequence of parametric methods failing to model spatial smoothness accurately, but rather of these very large clusters that are inherently present in smooth, high-dimensional random fields. In fact, when discounting these very large clusters, the empirical FWER for parametric methods was 3.24%. Furthermore, even an empirical FWER of 65% would yield on average less than one of those very large clusters in each brain-wide analysis. Nonparametric methods, in contrast, estimated distributions from those large clusters, and therefore, by construct rejected the large clusters as false positives at the nominal FWERs. Those rejected clusters were outlying values in the distribution of cluster size but cannot be distinguished from true positive findings without further analyses, including assessing whether fMRI signal in those regions correlates with other clinical, behavioral, or cognitive measures. Rejecting the large clusters, however, significantly reduced the statistical power of nonparametric methods in detecting true findings compared with parametric methods, which would have detected most true findings that are essential for making valid biological inferences in MRI data. Parametric analyses, in contrast, detected most true findings while generating relatively few false positives: on average, less than one of those very large clusters would be deemed a true finding in each brain-wide analysis. We therefore recommend the continued use of parametric methods that model nonstationary smoothness for cluster-level, familywise control of false positives, particularly when using a Cluster Defining Threshold of 2.5 or higher, and subsequently assessing rigorously the biological plausibility of the findings, even for large clusters. Finally, because nonparametric methods yielded a large reduction in statistical power to detect true positive findings, we conclude that the modest reduction in false positive findings that nonparametric analyses afford does not warrant a re-analysis of previously published fMRI studies using nonparametric techniques. Copyright © 2018 Elsevier Inc. All rights reserved.

Grouped fuzzy SVM with EM-based partition of sample space for clustered microcalcification detection.

PubMed

Wang, Huiya; Feng, Jun; Wang, Hongyu

2017-07-20

Detection of clustered microcalcification (MC) from mammograms plays essential roles in computer-aided diagnosis for early stage breast cancer. To tackle problems associated with the diversity of data structures of MC lesions and the variability of normal breast tissues, multi-pattern sample space learning is required. In this paper, a novel grouped fuzzy Support Vector Machine (SVM) algorithm with sample space partition based on Expectation-Maximization (EM) (called G-FSVM) is proposed for clustered MC detection. The diversified pattern of training data is partitioned into several groups based on EM algorithm. Then a series of fuzzy SVM are integrated for classification with each group of samples from the MC lesions and normal breast tissues. From DDSM database, a total of 1,064 suspicious regions are selected from 239 mammography, and the measurement of Accuracy, True Positive Rate (TPR), False Positive Rate (FPR) and EVL = TPR* 1-FPR are 0.82, 0.78, 0.14 and 0.72, respectively. The proposed method incorporates the merits of fuzzy SVM and multi-pattern sample space learning, decomposing the MC detection problem into serial simple two-class classification. Experimental results from synthetic data and DDSM database demonstrate that our integrated classification framework reduces the false positive rate significantly while maintaining the true positive rate.

Surface brightness profiles and structural parameters for 53 rich stellar clusters in the Large Magellanic Cloud

NASA Astrophysics Data System (ADS)

Mackey, A. D.; Gilmore, G. F.

2003-01-01

We have compiled a pseudo-snapshot data set of two-colour observations from the Hubble Space Telescope archive for a sample of 53 rich LMC clusters with ages of 106-1010 yr. We present surface brightness profiles for the entire sample, and derive structural parameters for each cluster, including core radii, and luminosity and mass estimates. Because we expect the results presented here to form the basis for several further projects, we describe in detail the data reduction and surface brightness profile construction processes, and compare our results with those of previous ground-based studies. The surface brightness profiles show a large amount of detail, including irregularities in the profiles of young clusters (such as bumps, dips and sharp shoulders), and evidence for both double clusters and post-core-collapse (PCC) clusters. In particular, we find power-law profiles in the inner regions of several candidate PCC clusters, with slopes of approximately -0.7, but showing considerable variation. We estimate that 20 +/- 7 per cent of the old cluster population of the Large Magellanic Cloud (LMC) has entered PCC evolution, a similar fraction to that for the Galactic globular cluster system. In addition, we examine the profile of R136 in detail and show that it is probably not a PCC cluster. We also observe a trend in core radius with age that has been discovered and discussed in several previous publications by different authors. Our diagram has better resolution, however, and appears to show a bifurcation at several hundred Myr. We argue that this observed relationship reflects true physical evolution in LMC clusters, with some experiencing small-scale core expansion owing to mass loss, and others large-scale expansion owing to some unidentified characteristic or physical process.

Relating Measurement Invariance, Cross-Level Invariance, and Multilevel Reliability.

PubMed

Jak, Suzanne; Jorgensen, Terrence D

2017-01-01

Data often have a nested, multilevel structure, for example when data are collected from children in classrooms. This kind of data complicate the evaluation of reliability and measurement invariance, because several properties can be evaluated at both the individual level and the cluster level, as well as across levels. For example, cross-level invariance implies equal factor loadings across levels, which is needed to give latent variables at the two levels a similar interpretation. Reliability at a specific level refers to the ratio of true score variance over total variance at that level. This paper aims to shine light on the relation between reliability, cross-level invariance, and strong factorial invariance across clusters in multilevel data. Specifically, we will illustrate how strong factorial invariance across clusters implies cross-level invariance and perfect reliability at the between level in multilevel factor models.

Merocyclophanes C and D from the Cultured Freshwater Cyanobacterium Nostoc sp. (UIC 10110).

PubMed

May, Daniel S; Chen, Wei-Lun; Lantvit, Daniel D; Zhang, Xiaoli; Krunic, Aleksej; Burdette, Joanna E; Eustaquio, Alessandra; Orjala, Jimmy

2017-04-28

Merocyclophanes C and D (1 and 2) were isolated from the cell extract of the cultured cyanobacterium UIC 10110. The structures were determined by one-dimensional nuclear magnetic resonance (NMR) and high-resolution electrospray ionization mass spectrometry and confirmed by 2D NMR techniques. The absolute configurations were determined using electronic circular dichroism spectroscopy. Merocyclophanes C and D represent the first known analogues of the merocyclophane core structure, a recently discovered scaffold of [7,7] paracyclophanes characterized by an α-branched methyl at C-1/C-14; 1 and 2 showed antiproliferative activity against the MDA-MB-435 cell line with IC 50 values of 1.6 and 0.9 μM, respectively. Partial 16S analysis determined UIC 10110 to be a Nostoc sp., and it was found to clade with UIC 10062 Nostoc sp., the only other strain known to produce merocyclophanes. The genome of UIC 10110 was sequenced, and a biosynthetic gene cluster was identified that is proposed to encode type I and type III polyketide synthases that are potentially responsible for production of the merocyclophanes; however, further experiments will be required to verify the true function of the gene cluster. The gene cluster provides a genetic basis for the observed structural differences of the [7,7] paracyclophane core structures.

The high-pressure electronic structure of magnesiowustite (Mg, Fe)O: applications to the physics and chemistry of the lower mantle

USGS Publications Warehouse

Sherman, David M.

1991-01-01

The electronic structure of magnesiowustite is investigated using self-consistent field X?? scattered wave (SCF-X??-SW) molecular orbital calculations on (FeO6)10- and (FeMg12O14)2- clusters. Calculated one-electron transition energies are used to interpret the optical spectrum of (Mg, Fe)O. The results are applied to the electrical and thermal conductivity of the lower mantle. This is especially true if Fe2+ adopts the low-spin configuration. The geophysically significant properties of (Fe, Mg)O probably result from defect Fe3+. -from Author

DISCOVERY OF A LARGE NUMBER OF CANDIDATE PROTOCLUSTERS TRACED BY ∼15 Mpc-SCALE GALAXY OVERDENSITIES IN COSMOS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chiang, Yi-Kuan; Gebhardt, Karl; Overzier, Roderik

2014-02-10

To demonstrate the feasibility of studying the epoch of massive galaxy cluster formation in a more systematic manner using current and future galaxy surveys, we report the discovery of a large sample of protocluster candidates in the 1.62 deg{sup 2} COSMOS/UltraVISTA field traced by optical/infrared selected galaxies using photometric redshifts. By comparing properly smoothed three-dimensional galaxy density maps of the observations and a set of matched simulations incorporating the dominant observational effects (galaxy selection and photometric redshift uncertainties), we first confirm that the observed ∼15 comoving Mpc-scale galaxy clustering is consistent with ΛCDM models. Using further the relation between high-z overdensitymore » and the present day cluster mass calibrated in these matched simulations, we found 36 candidate structures at 1.6 < z < 3.1, showing overdensities consistent with the progenitors of M{sub z} {sub =} {sub 0} ∼ 10{sup 15} M {sub ☉} clusters. Taking into account the significant upward scattering of lower mass structures, the probabilities for the candidates to have at least M{sub z=} {sub 0} ∼ 10{sup 14} M {sub ☉} are ∼70%. For each structure, about 15%-40% of photometric galaxy candidates are expected to be true protocluster members that will merge into a cluster-scale halo by z = 0. With solely photometric redshifts, we successfully rediscover two spectroscopically confirmed structures in this field, suggesting that our algorithm is robust. This work generates a large sample of uniformly selected protocluster candidates, providing rich targets for spectroscopic follow-up and subsequent studies of cluster formation. Meanwhile, it demonstrates the potential for probing early cluster formation with upcoming redshift surveys such as the Hobby-Eberly Telescope Dark Energy Experiment and the Subaru Prime Focus Spectrograph survey.« less

Gaussian mixture clustering and imputation of microarray data.

PubMed

Ouyang, Ming; Welsh, William J; Georgopoulos, Panos

2004-04-12

In microarray experiments, missing entries arise from blemishes on the chips. In large-scale studies, virtually every chip contains some missing entries and more than 90% of the genes are affected. Many analysis methods require a full set of data. Either those genes with missing entries are excluded, or the missing entries are filled with estimates prior to the analyses. This study compares methods of missing value estimation. Two evaluation metrics of imputation accuracy are employed. First, the root mean squared error measures the difference between the true values and the imputed values. Second, the number of mis-clustered genes measures the difference between clustering with true values and that with imputed values; it examines the bias introduced by imputation to clustering. The Gaussian mixture clustering with model averaging imputation is superior to all other imputation methods, according to both evaluation metrics, on both time-series (correlated) and non-time series (uncorrelated) data sets.

Probing C60

NASA Astrophysics Data System (ADS)

Curl, Robert F.; Smalley, Richard E.

1988-11-01

Experiments involving the laser vaporization of graphite have indicated that one particular cluster of carbon, C60, is preeminently stable; this special stability may be evidence that C60 can readily take the form of a hollow truncated icosahedron (a sort of molecular soccerball). If true, this structure for C60 would be the first example of a spherical aromatic molecule. In fact, because of symmetry properties unique to the number 60, it may be the most perfectly spherical, edgeless molecule possible. Its rapid formation in condensing carbon vapors and its extreme chemical and photophysical stability may have far-reaching implications in a number of areas, particularly combustion science and astrophysics. For these reasons C60 and other clusters of carbon have continued to be the subject of intense research. This article provides a short review of the many new experimental probes of the properties of C60 and related carbon clusters.

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: Benchmarks approaching the complete basis set limit

NASA Astrophysics Data System (ADS)

Santra, Biswajit; Michaelides, Angelos; Scheffler, Matthias

2007-11-01

The ability of several density-functional theory (DFT) exchange-correlation functionals to describe hydrogen bonds in small water clusters (dimer to pentamer) in their global minimum energy structures is evaluated with reference to second order Møller-Plesset perturbation theory (MP2). Errors from basis set incompleteness have been minimized in both the MP2 reference data and the DFT calculations, thus enabling a consistent systematic evaluation of the true performance of the tested functionals. Among all the functionals considered, the hybrid X3LYP and PBE0 functionals offer the best performance and among the nonhybrid generalized gradient approximation functionals, mPWLYP and PBE1W perform best. The popular BLYP and B3LYP functionals consistently underbind and PBE and PW91 display rather variable performance with cluster size.

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: benchmarks approaching the complete basis set limit.

PubMed

Santra, Biswajit; Michaelides, Angelos; Scheffler, Matthias

2007-11-14

The ability of several density-functional theory (DFT) exchange-correlation functionals to describe hydrogen bonds in small water clusters (dimer to pentamer) in their global minimum energy structures is evaluated with reference to second order Moller-Plesset perturbation theory (MP2). Errors from basis set incompleteness have been minimized in both the MP2 reference data and the DFT calculations, thus enabling a consistent systematic evaluation of the true performance of the tested functionals. Among all the functionals considered, the hybrid X3LYP and PBE0 functionals offer the best performance and among the nonhybrid generalized gradient approximation functionals, mPWLYP and PBE1W perform best. The popular BLYP and B3LYP functionals consistently underbind and PBE and PW91 display rather variable performance with cluster size.

Finding reproducible cluster partitions for the k-means algorithm

PubMed Central

2013-01-01

K-means clustering is widely used for exploratory data analysis. While its dependence on initialisation is well-known, it is common practice to assume that the partition with lowest sum-of-squares (SSQ) total i.e. within cluster variance, is both reproducible under repeated initialisations and also the closest that k-means can provide to true structure, when applied to synthetic data. We show that this is generally the case for small numbers of clusters, but for values of k that are still of theoretical and practical interest, similar values of SSQ can correspond to markedly different cluster partitions. This paper extends stability measures previously presented in the context of finding optimal values of cluster number, into a component of a 2-d map of the local minima found by the k-means algorithm, from which not only can values of k be identified for further analysis but, more importantly, it is made clear whether the best SSQ is a suitable solution or whether obtaining a consistently good partition requires further application of the stability index. The proposed method is illustrated by application to five synthetic datasets replicating a real world breast cancer dataset with varying data density, and a large bioinformatics dataset. PMID:23369085

Finding reproducible cluster partitions for the k-means algorithm.

PubMed

Lisboa, Paulo J G; Etchells, Terence A; Jarman, Ian H; Chambers, Simon J

2013-01-01

K-means clustering is widely used for exploratory data analysis. While its dependence on initialisation is well-known, it is common practice to assume that the partition with lowest sum-of-squares (SSQ) total i.e. within cluster variance, is both reproducible under repeated initialisations and also the closest that k-means can provide to true structure, when applied to synthetic data. We show that this is generally the case for small numbers of clusters, but for values of k that are still of theoretical and practical interest, similar values of SSQ can correspond to markedly different cluster partitions. This paper extends stability measures previously presented in the context of finding optimal values of cluster number, into a component of a 2-d map of the local minima found by the k-means algorithm, from which not only can values of k be identified for further analysis but, more importantly, it is made clear whether the best SSQ is a suitable solution or whether obtaining a consistently good partition requires further application of the stability index. The proposed method is illustrated by application to five synthetic datasets replicating a real world breast cancer dataset with varying data density, and a large bioinformatics dataset.

Conformal doping of topographic silicon structures using a radial line slot antenna plasma source

NASA Astrophysics Data System (ADS)

Ueda, Hirokazu; Ventzek, Peter L. G.; Oka, Masahiro; Horigome, Masahiro; Kobayashi, Yuuki; Sugimoto, Yasuhiro; Nozawa, Toshihisa; Kawakami, Satoru

2014-06-01

Fin extension doping for 10 nm front end of line technology requires ultra-shallow high dose conformal doping. In this paper, we demonstrate a new radial line slot antenna plasma source based doping process that meets these requirements. Critical to reaching true conformality while maintaining fin integrity is that the ion energy be low and controllable, while the dose absorption is self-limited. The saturated dopant later is rendered conformal by concurrent amorphization and dopant containing capping layer deposition followed by stabilization anneal. Dopant segregation assists in driving dopants from the capping layer into the sub silicon surface. Very high resolution transmission electron microscopy-Energy Dispersive X-ray spectroscopy, used to prove true conformality, was achieved. We demonstrate these results using an n-type arsenic based plasma doping process on 10 to 40 nm high aspect ratio fins structures. The results are discussed in terms of the different types of clusters that form during the plasma doping process.

Cluster-sample surveys and lot quality assurance sampling to evaluate yellow fever immunisation coverage following a national campaign, Bolivia, 2007.

PubMed

Pezzoli, Lorenzo; Pineda, Silvia; Halkyer, Percy; Crespo, Gladys; Andrews, Nick; Ronveaux, Olivier

2009-03-01

To estimate the yellow fever (YF) vaccine coverage for the endemic and non-endemic areas of Bolivia and to determine whether selected districts had acceptable levels of coverage (>70%). We conducted two surveys of 600 individuals (25 x 12 clusters) to estimate coverage in the endemic and non-endemic areas. We assessed 11 districts using lot quality assurance sampling (LQAS). The lot (district) sample was 35 individuals with six as decision value (alpha error 6% if true coverage 70%; beta error 6% if true coverage 90%). To increase feasibility, we divided the lots into five clusters of seven individuals; to investigate the effect of clustering, we calculated alpha and beta by conducting simulations where each cluster's true coverage was sampled from a normal distribution with a mean of 70% or 90% and standard deviations of 5% or 10%. Estimated coverage was 84.3% (95% CI: 78.9-89.7) in endemic areas, 86.8% (82.5-91.0) in non-endemic and 86.0% (82.8-89.1) nationally. LQAS showed that four lots had unacceptable coverage levels. In six lots, results were inconsistent with the estimated administrative coverage. The simulations suggested that the effect of clustering the lots is unlikely to have significantly increased the risk of making incorrect accept/reject decisions. Estimated YF coverage was high. Discrepancies between administrative coverage and LQAS results may be due to incorrect population data. Even allowing for clustering in LQAS, the statistical errors would remain low. Catch-up campaigns are recommended in districts with unacceptable coverage.

Galaxy Clusters, Near and Far, Have a Lot in Common

NASA Astrophysics Data System (ADS)

2005-04-01

Using two orbiting X-ray telescopes, a team of international astronomers has examined distant galaxy clusters in order to compare them with their counterparts that are relatively close by. Speaking today at the RAS National Astronomy Meeting in Birmingham, Dr. Ben Maughan (Harvard-Smithsonian Center for Astrophysics), presented the results of this new analysis. The observations indicate that, despite the great expansion that the Universe has undergone since the Big Bang, galaxy clusters both local and distant have a great deal in common. This discovery could eventually lead to a better understanding of how to "weigh" these enormous structures, and, in so doing, answer important questions about the nature and structure of the Universe. Clusters of galaxies, the largest known gravitationally-bound objects, are the knots in the cosmic web of structure that permeates the Universe. Theoretical models make predictions about the number, distribution and properties of these clusters. Scientists can test and improve models of the Universe by comparing these predictions with observations. The most powerful way of doing this is to measure the masses of galaxy clusters, particularly those in the distant Universe. However, weighing galaxy clusters is extremely difficult. One relatively easy way to weigh a galaxy cluster is to use simple laws ("scaling relations") to estimate its weight from properties that are easy to observe, like its luminosity (brightness) or temperature. This is like estimating someone's weight from their height if you didn't have any scales. Over the last 3 years, a team of researchers, led by Ben Maughan, has observed 11 distant galaxy clusters with ESA's XMM-Newton and NASA's Chandra X-ray Observatory. The clusters have redshifts of z = 0.6-1.0, which corresponds to distances of 6 to 8 billion light years. This means that we see them as they were when the Universe was half its present age. The survey included two unusual systems, one in which two massive clusters are merging and another extremely massive cluster which appears very "relaxed" and undisturbed. The X-ray data allowed the scientists to measure the temperatures and luminosities of the gas in the clusters. They were then able to infer their total masses, which varied between 200 and 1,100 times the mass of our Milky Way galaxy. These measurements were then used to test whether galaxy clusters of different sizes and located at different distances from us are simply scaled versions of each other -- a condition known as being "self-similar." This is an important characteristic for astronomers to identify if they hope to get the true weights of galaxy clusters. "For example, chocolate bars are strongly self-similar," said Maughan. "If you shrank a king-size bar to a fun-size bar, they would be identical versions of each other but just different sizes." "However, if you shrank a castle to the size of a bungalow, they would be very different structures, despite being the same size. This means that they are not strongly self-similar objects." Another possible type of relationship between clusters is what scientists call "weakly self-similar." In this case, galaxy clusters in the distant universe and those nearby are almost identical to each other, but not exactly the same. (The only differences between them can be accounted for by the expansion of the Universe since the Big Bang.) Although astronomers have known for some time that galaxy clusters are not strongly self-similar, the question of whether or not they are weakly self-similar has remained open. The new results show that as long as astronomers take into account the continuous expansion of the Universe, then galaxy clusters are, in fact, weakly self-similar. This means that the same scaling relations used to weigh nearby galaxy clusters hold true for these very distant clusters. "Our results mean that weighing distant galaxy clusters could become as easy as converting from Fahrenheit to Celsius," said Maughan. "This will help to answer important questions about the nature and structure of the Universe." The other members of the team were: Laurence Jones (University of Birmingham, UK) Harald Ebeling (Institute for Astronomy, HI, USA), and Caleb Scharf (Columbia Astrophysics Laboratory, NY, USA). The observations were made with the European Photon Imaging Camera (EPIC) on XMM and the Advanced Camera for Imaging and Spectroscopy (ACIS) on Chandra. They were part of the WARPS survey of distant galaxy clusters detected by chance in observations made with the UK-US-Dutch ROSAT X-ray satellite. Additional information and images are available at: http://www.sr.bham.ac.uk/~habib/nampr/

A Note on Cluster Effects in Latent Class Analysis

ERIC Educational Resources Information Center

Kaplan, David; Keller, Bryan

2011-01-01

This article examines the effects of clustering in latent class analysis. A comprehensive simulation study is conducted, which begins by specifying a true multilevel latent class model with varying within- and between-cluster sample sizes, varying latent class proportions, and varying intraclass correlations. These models are then estimated under…

Identifying seizure clusters in patients with epilepsy

PubMed Central

Lipton, R. B.; LeValley, A. J.; Hall, C. B.; Shinnar, S.

2006-01-01

Clinicians often encounter patients whose neurologic attacks appear to cluster. In a daily diary study, the authors explored whether clustering is a true phenomenon in epilepsy and can be identified in the clinical setting. Nearly half the subjects experienced at least one episode of three or more seizures in 24 hours; 20% also met a statistical clustering criterion. Utilizing the clinical definition of clustering should identify all seizure clusterers, and false positives can be determined with diary data. PMID:16247068

Calibrating the Planck cluster mass scale with CLASH

NASA Astrophysics Data System (ADS)

Penna-Lima, M.; Bartlett, J. G.; Rozo, E.; Melin, J.-B.; Merten, J.; Evrard, A. E.; Postman, M.; Rykoff, E.

2017-08-01

We determine the mass scale of Planck galaxy clusters using gravitational lensing mass measurements from the Cluster Lensing And Supernova survey with Hubble (CLASH). We have compared the lensing masses to the Planck Sunyaev-Zeldovich (SZ) mass proxy for 21 clusters in common, employing a Bayesian analysis to simultaneously fit an idealized CLASH selection function and the distribution between the measured observables and true cluster mass. We used a tiered analysis strategy to explicitly demonstrate the importance of priors on weak lensing mass accuracy. In the case of an assumed constant bias, bSZ, between true cluster mass, M500, and the Planck mass proxy, MPL, our analysis constrains 1-bSZ = 0.73 ± 0.10 when moderate priors on weak lensing accuracy are used, including a zero-mean Gaussian with standard deviation of 8% to account for possible bias in lensing mass estimations. Our analysis explicitly accounts for possible selection bias effects in this calibration sourced by the CLASH selection function. Our constraint on the cluster mass scale is consistent with recent results from the Weighing the Giants program and the Canadian Cluster Comparison Project. It is also consistent, at 1.34σ, with the value needed to reconcile the Planck SZ cluster counts with Planck's base ΛCDM model fit to the primary cosmic microwave background anisotropies.

A Dempster-Shafer Method for Multi-Sensor Fusion

DTIC Science & Technology

2012-03-01

position results for DST Mean Mod (or DST Mean for Case 1) to follow the same general path as the true aircraft . Also, if the points diverged from the true...of the aircraft . Its results were similar to those for DST True and Kalman. Also DST Mean had the same clustering of points as the others specifically...DST Mean values increasingly diverged as time t increased. Then Run 27 was very similar to Case 2 Run 5. Instead of following the true aircraft path

Redshift Space Distortion on the Small Scale Clustering of Structure

NASA Astrophysics Data System (ADS)

Park, Hyunbae; Sabiu, Cristiano; Li, Xiao-dong; Park, Changbom; Kim, Juhan

2018-01-01

The positions of galaxies in comoving Cartesian space varies under different cosmological parameter choices, inducing a redshift-dependent scaling in the galaxy distribution. The shape of the two-point correlation of galaxies exhibits a significant redshift evolution when the galaxy sample is analyzed under a cosmology differing from the true, simulated one. In our previous works, we can made use of this geometrical distortion to constrain the values of cosmological parameters governing the expansion history of the universe. This current work is a continuation of our previous works as a strategy to constrain cosmological parameters using redshift-invariant physical quantities. We now aim to understand the redshift evolution of the full shape of the small scale, anisotropic galaxy clustering and give a firmer theoretical footing to our previous works.

Drosophila sessile hemocyte clusters are true hematopoietic tissues that regulate larval blood cell differentiation

PubMed Central

Leitão, Alexandre B; Sucena, Élio

2015-01-01

Virtually all species of coelomate animals contain blood cells that display a division of labor necessary for homeostasis. This functional partition depends upon the balance between proliferation and differentiation mostly accomplished in the hematopoietic organs. In Drosophila melanogaster, the lymph gland produces plasmatocytes and crystal cells that are not released until pupariation. Yet, throughout larval development, both hemocyte types increase in numbers. Mature plasmatocytes can proliferate but it is not known if crystal cell numbers increase by self-renewal or by de novo differentiation. We show that new crystal cells in third instar larvae originate through a Notch-dependent process of plasmatocyte transdifferentiation. This process occurs in the sessile clusters and is contingent upon the integrity of these structures. The existence of this hematopoietic tissue, relying on structure-dependent signaling events to promote blood homeostasis, creates a new paradigm for addressing outstanding questions in Drosophila hematopoiesis and establishing further parallels with vertebrate systems. DOI: http://dx.doi.org/10.7554/eLife.06166.001 PMID:25650737

Extracting Galaxy Cluster Gas Inhomogeneity from X-Ray Surface Brightness: A Statistical Approach and Application to Abell 3667

NASA Astrophysics Data System (ADS)

Kawahara, Hajime; Reese, Erik D.; Kitayama, Tetsu; Sasaki, Shin; Suto, Yasushi

2008-11-01

Our previous analysis indicates that small-scale fluctuations in the intracluster medium (ICM) from cosmological hydrodynamic simulations follow the lognormal probability density function. In order to test the lognormal nature of the ICM directly against X-ray observations of galaxy clusters, we develop a method of extracting statistical information about the three-dimensional properties of the fluctuations from the two-dimensional X-ray surface brightness. We first create a set of synthetic clusters with lognormal fluctuations around their mean profile given by spherical isothermal β-models, later considering polytropic temperature profiles as well. Performing mock observations of these synthetic clusters, we find that the resulting X-ray surface brightness fluctuations also follow the lognormal distribution fairly well. Systematic analysis of the synthetic clusters provides an empirical relation between the three-dimensional density fluctuations and the two-dimensional X-ray surface brightness. We analyze Chandra observations of the galaxy cluster Abell 3667, and find that its X-ray surface brightness fluctuations follow the lognormal distribution. While the lognormal model was originally motivated by cosmological hydrodynamic simulations, this is the first observational confirmation of the lognormal signature in a real cluster. Finally we check the synthetic cluster results against clusters from cosmological hydrodynamic simulations. As a result of the complex structure exhibited by simulated clusters, the empirical relation between the two- and three-dimensional fluctuation properties calibrated with synthetic clusters when applied to simulated clusters shows large scatter. Nevertheless we are able to reproduce the true value of the fluctuation amplitude of simulated clusters within a factor of 2 from their two-dimensional X-ray surface brightness alone. Our current methodology combined with existing observational data is useful in describing and inferring the statistical properties of the three-dimensional inhomogeneity in galaxy clusters.

The Expansion of Clusters of Galaxies

DTIC Science & Technology

1961-01-01

investigators, currently we have usable data for a number of other clusters and groups. It is true that, with the exception of the Virgo Cluster , in each case...progress. Throughout this paper , the term "system of galaxies" is used as a synonym of the term " cluster " appearing in the theory of the spatial...mentioned at the beginning of the paper . Whether these outliers should be treated as members of the Coma Cluster or not is a subjective matter and

Marvels of enzyme catalysis at true atomic resolution: distortions, bond elongations, hidden flips, protonation states and atom identities.

PubMed

Neumann, Piotr; Tittmann, Kai

2014-12-01

Although general principles of enzyme catalysis are fairly well understood nowadays, many important details of how exactly the substrate is bound and processed in an enzyme remain often invisible and as such elusive. In fortunate cases, structural analysis of enzymes can be accomplished at true atomic resolution thus making possible to shed light on otherwise concealed fine-structural traits of bound substrates, intermediates, cofactors and protein groups. We highlight recent structural studies of enzymes using ultrahigh-resolution X-ray protein crystallography showcasing its enormous potential as a tool in the elucidation of enzymatic mechanisms and in unveiling fundamental principles of enzyme catalysis. We discuss the observation of seemingly hyper-reactive, physically distorted cofactors and intermediates with elongated scissile substrate bonds, the detection of 'hidden' conformational and chemical equilibria and the analysis of protonation states with surprising findings. In delicate cases, atomic resolution is required to unambiguously disclose the identity of atoms as demonstrated for the metal cluster in nitrogenase. In addition to the pivotal structural findings and the implications for our understanding of enzyme catalysis, we further provide a practical framework for resolution enhancement through optimized data acquisition and processing. Copyright © 2014 Elsevier Ltd. All rights reserved.

Identification of structural damage using wavelet-based data classification

NASA Astrophysics Data System (ADS)

Koh, Bong-Hwan; Jeong, Min-Joong; Jung, Uk

2008-03-01

Predicted time-history responses from a finite-element (FE) model provide a baseline map where damage locations are clustered and classified by extracted damage-sensitive wavelet coefficients such as vertical energy threshold (VET) positions having large silhouette statistics. Likewise, the measured data from damaged structure are also decomposed and rearranged according to the most dominant positions of wavelet coefficients. Having projected the coefficients to the baseline map, the true localization of damage can be identified by investigating the level of closeness between the measurement and predictions. The statistical confidence of baseline map improves as the number of prediction cases increases. The simulation results of damage detection in a truss structure show that the approach proposed in this study can be successfully applied for locating structural damage even in the presence of a considerable amount of process and measurement noise.

LoCuSS: THE SUNYAEV-ZEL'DOVICH EFFECT AND WEAK-LENSING MASS SCALING RELATION

DOE Office of Scientific and Technical Information (OSTI.GOV)

Marrone, Daniel P.; Carlstrom, John E.; Gralla, Megan

2012-08-01

We present the first weak-lensing-based scaling relation between galaxy cluster mass, M{sub WL}, and integrated Compton parameter Y{sub sph}. Observations of 18 galaxy clusters at z {approx_equal} 0.2 were obtained with the Subaru 8.2 m telescope and the Sunyaev-Zel'dovich Array. The M{sub WL}-Y{sub sph} scaling relations, measured at {Delta} = 500, 1000, and 2500 {rho}{sub c}, are consistent in slope and normalization with previous results derived under the assumption of hydrostatic equilibrium (HSE). We find an intrinsic scatter in M{sub WL} at fixed Y{sub sph} of 20%, larger than both previous measurements of M{sub HSE}-Y{sub sph} scatter as well asmore » the scatter in true mass at fixed Y{sub sph} found in simulations. Moreover, the scatter in our lensing-based scaling relations is morphology dependent, with 30%-40% larger M{sub WL} for undisturbed compared to disturbed clusters at the same Y{sub sph} at r{sub 500}. Further examination suggests that the segregation may be explained by the inability of our spherical lens models to faithfully describe the three-dimensional structure of the clusters, in particular, the structure along the line of sight. We find that the ellipticity of the brightest cluster galaxy, a proxy for halo orientation, correlates well with the offset in mass from the mean scaling relation, which supports this picture. This provides empirical evidence that line-of-sight projection effects are an important systematic uncertainty in lensing-based scaling relations.« less

State estimation and prediction using clustered particle filters.

PubMed

Lee, Yoonsang; Majda, Andrew J

2016-12-20

Particle filtering is an essential tool to improve uncertain model predictions by incorporating noisy observational data from complex systems including non-Gaussian features. A class of particle filters, clustered particle filters, is introduced for high-dimensional nonlinear systems, which uses relatively few particles compared with the standard particle filter. The clustered particle filter captures non-Gaussian features of the true signal, which are typical in complex nonlinear dynamical systems such as geophysical systems. The method is also robust in the difficult regime of high-quality sparse and infrequent observations. The key features of the clustered particle filtering are coarse-grained localization through the clustering of the state variables and particle adjustment to stabilize the method; each observation affects only neighbor state variables through clustering and particles are adjusted to prevent particle collapse due to high-quality observations. The clustered particle filter is tested for the 40-dimensional Lorenz 96 model with several dynamical regimes including strongly non-Gaussian statistics. The clustered particle filter shows robust skill in both achieving accurate filter results and capturing non-Gaussian statistics of the true signal. It is further extended to multiscale data assimilation, which provides the large-scale estimation by combining a cheap reduced-order forecast model and mixed observations of the large- and small-scale variables. This approach enables the use of a larger number of particles due to the computational savings in the forecast model. The multiscale clustered particle filter is tested for one-dimensional dispersive wave turbulence using a forecast model with model errors.

State estimation and prediction using clustered particle filters

PubMed Central

Lee, Yoonsang; Majda, Andrew J.

2016-01-01

Particle filtering is an essential tool to improve uncertain model predictions by incorporating noisy observational data from complex systems including non-Gaussian features. A class of particle filters, clustered particle filters, is introduced for high-dimensional nonlinear systems, which uses relatively few particles compared with the standard particle filter. The clustered particle filter captures non-Gaussian features of the true signal, which are typical in complex nonlinear dynamical systems such as geophysical systems. The method is also robust in the difficult regime of high-quality sparse and infrequent observations. The key features of the clustered particle filtering are coarse-grained localization through the clustering of the state variables and particle adjustment to stabilize the method; each observation affects only neighbor state variables through clustering and particles are adjusted to prevent particle collapse due to high-quality observations. The clustered particle filter is tested for the 40-dimensional Lorenz 96 model with several dynamical regimes including strongly non-Gaussian statistics. The clustered particle filter shows robust skill in both achieving accurate filter results and capturing non-Gaussian statistics of the true signal. It is further extended to multiscale data assimilation, which provides the large-scale estimation by combining a cheap reduced-order forecast model and mixed observations of the large- and small-scale variables. This approach enables the use of a larger number of particles due to the computational savings in the forecast model. The multiscale clustered particle filter is tested for one-dimensional dispersive wave turbulence using a forecast model with model errors. PMID:27930332

Unsupervised consensus cluster analysis of [18F]-fluoroethyl-L-tyrosine positron emission tomography identified textural features for the diagnosis of pseudoprogression in high-grade glioma.

PubMed

Kebir, Sied; Khurshid, Zain; Gaertner, Florian C; Essler, Markus; Hattingen, Elke; Fimmers, Rolf; Scheffler, Björn; Herrlinger, Ulrich; Bundschuh, Ralph A; Glas, Martin

2017-01-31

Timely detection of pseudoprogression (PSP) is crucial for the management of patients with high-grade glioma (HGG) but remains difficult. Textural features of O-(2-[18F]fluoroethyl)-L-tyrosine positron emission tomography (FET-PET) mirror tumor uptake heterogeneity; some of them may be associated with tumor progression. Fourteen patients with HGG and suspected of PSP underwent FET-PET imaging. A set of 19 conventional and textural FET-PET features were evaluated and subjected to unsupervised consensus clustering. The final diagnosis of true progression vs. PSP was based on follow-up MRI using RANO criteria. Three robust clusters have been identified based on 10 predominantly textural FET-PET features. None of the patients with PSP fell into cluster 2, which was associated with high values for textural FET-PET markers of uptake heterogeneity. Three out of 4 patients with PSP were assigned to cluster 3 that was largely associated with low values of textural FET-PET features. By comparison, tumor-to-normal brain ratio (TNRmax) at the optimal cutoff 2.1 was less predictive of PSP (negative predictive value 57% for detecting true progression, p=0.07 vs. 75% with cluster 3, p=0.04). Clustering based on textural O-(2-[18F]fluoroethyl)-L-tyrosine PET features may provide valuable information in assessing the elusive phenomenon of pseudoprogression.

The Connection Between Local Icosahedral Order in Metallic Liquids and the Nucleation Behavior of Ordered Phases

NASA Technical Reports Server (NTRS)

Kelton, K. F.; Gangopadhyay, A. K.; Lee, G. W.; Hyers, R. W.; Rathz, T. J.; Rogers, J. R.; Robinson, M. B.; Schenk, T.; Simonet, V.

2003-01-01

Over fifty years ago, David Turnbull showed that the temperature of many metallic liquids could be decreased far below their equilibrium melting temperature before crystallization occurred. To explain those surprising results, Charles Frank hypothesized that the local structures of undercooled metallic liquids are different from those of crystal phases, containing a significant degree of icosahedral order that is incompatible with extended periodicity. Such structural differences must create a barrier to the formation crystal phases, explaining the observed undercooling behavior. If true, the nucleation from the liquid of phases with extended icosahedral order should be easier. Icosahedral order is often favored in small clusters, as observed recently in liquid-like clusters of pure Pb on the (111) surface of Si[3], for example. However, it has never been shown that an increasing preference for icosahedral phase formation can be directly linked with the development of icosahedral order in the undercooled liquid. Owing to the combination of very recent advances in levitation techniques and the availability of synchrotron x-ray and high flux neutron facilities, this is shown here.

The Connection Between Local Icosahedral Order in Metallic Liquids and the Nucleation of Ordered Phases

NASA Technical Reports Server (NTRS)

Curreri, Peter A. (Technical Monitor); Kelton, K. F.; Gangopadhyay, A.; Lee, G. W.; Hyers, R. W.; Rathz, R. J.; Rogers, J.; Schenk, T.; Simonet, V.; Holland-Moritz, D.

2003-01-01

Over fifty years ago, David Turnbull showed that the temperature of many metallic liquids could be decreased far below their equilibrium melting temperature before crystallization occurred. To explain those surprising results, Charles Frank hypothesized that the local structures of undercooled metallic liquids are different from those of crystal phases, containing a significant degree of icosahedral order that is incompatible with extended periodicity. Such structural differences must create a barrier to the formation crystal phases, explaining the observed undercooling behavior. If true, the nucleation from the liquid of phases with extended icosahedral order should be easier. Icosahedral order is often favored in small clusters, as observed recently in liquid-like clusters of pure Pb on the (111) surface of Si, for example. However, it has never been shown that an increasing preference for icosahedral phase formation can be directly linked with the development of icosahedral order in the undercooled liquid. Owing to the combination of very recent advances in levitation techniques and the availability of synchrotron x-ray and high flux neutron facilities, this is shown here.

The Connection Between Local Icosahedral Order in Metallic Liquids and the Nucleation of Ordered Phases

NASA Technical Reports Server (NTRS)

Kelton, K. F.; Gangopadhyay, A. K.; Lee, G. W.; Hyers, R. W.; Rathz, T. J.; Rogers, J. R.; Robinson, M. B.; Schenk, T.; Simonet, V.; Holland-Moritz, D.;

Use of joint two-view information for computerized lesion detection on mammograms: improvement of microcalcification detection accuracy

NASA Astrophysics Data System (ADS)

Sahiner, Berkman; Gurcan, Metin N.; Chan, Heang-Ping; Hadjiiski, Lubomir M.; Petrick, Nicholas; Helvie, Mark A.

2002-05-01

We are developing new techniques to improve the accuracy of computerized microcalcification detection by using the joint two-view information on craniocaudal (CC) and mediolateral-oblique (MLO) views. After cluster candidates were detected using a single-view detection technique, candidates on CC and MLO views were paired using their radial distances from the nipple. Object pairs were classified with a joint two-view classifier that used the similarity of objects in a pair. Each cluster candidate was also classified as a true microcalcification cluster or a false-positive (FP) using its single-view features. The outputs of these two classifiers were fused. A data set of 38 pairs of mammograms from our database was used to train the new detection technique. The independent test set consisted of 77 pairs of mammograms from the University of South Florida public database. At a per-film sensitivity of 70%, the FP rates were 0.17 and 0.27 with the fusion and single-view detection methods, respectively. Our results indicate that correspondence of cluster candidates on two different views provides valuable additional information for distinguishing false from true microcalcification clusters.

Is the ultimobranchial body a reality or myth: a study using serial sections of human embryos.

PubMed

Honkura, Yohei; Yamamoto, Masahito; Yoshimoto, Toshihito; Rodriguez-Vazquez, Jose Francisco; Murakami, Gen; Katori, Yukio; Abe, Shin-Ichi

2016-01-01

Reported morphologies of the ultimobranchial body had varied between researchers: a cluster of mitotic cells, a duct-like structure and a rosette-like cell mass. To clarify the true morphology, we studied tilted horizontal sections of 20 human embryos (crown-rump length 5-18 mm; 4-6 weeks). The sections displayed a ladder-like arrangement of the second to fourth endodermal pouches and, in 5 early embryos we found the fifth pouch attached to the fifth ectodermal groove near the fourth pharyngeal arch artery. The bilateral fifth pharyngeal pouches protruded anterolaterally to form a U-shaped lumen surrounding the arytenoid swelling. The third to fifth pouches were each characterized by a pedal-shaped inferior end. We identified several types of cell clusters as candidates for the ultimobranchial body, but morphologically most of them were, to various degrees, likely to correspond to the blind end of the lower pouch when cut tangentially. Because of the topographical relation to the common carotid artery, a cyst-like structure with a cell cluster seemed to be the most likely candidate of the ultimobranchial body (a common anlage of the thymus and parathyroid). However, we were not able to deny a possibility that a certain plane cutting the pouch end incidentally provided such a cyst-like structure in sections. At any stage, the ultimobranchial body might not appear as a definite structure that is discriminated from others with routine staining. A concept of the ultimobranchial body might be biased by comparative anatomy that shows the ultimobranchial gland in adult birds and reptiles.

The structure of clusters of galaxies

NASA Astrophysics Data System (ADS)

Fox, David Charles

When infalling gas is accreted onto a cluster of galaxies, its kinetic energy is converted to thermal energy in a shock, heating the ions. Using a self-similar spherical model, we calculate the collisional heating of the electrons by the ions, and predict the electron and ion temperature profiles. While there are significant differences between the two, they occur at radii larger than currently observable, and too large to explain observed X-ray temperature declines in clusters. Numerical simulations by Navarro, Frenk, & White (1996) predict a universal dark matter density profile. We calculate the expected number of multiply-imaged background galaxies in the Hubble Deep Field due to foreground groups and clusters with this profile. Such groups are up to 1000 times less efficient at lensing than the standard singular isothermal spheres. However, with either profile, the expected number of galaxies lensed by groups in the Hubble Deep Field is at most one, consistent with the lack of clearly identified group lenses. X-ray and Sunyaev-Zel'dovich (SZ) effect observations can be combined to determine the distance to clusters of galaxies, provided the clusters are spherical. When applied to an aspherical cluster, this method gives an incorrect distance. We demonstrate a method for inferring the three-dimensional shape of a cluster and its correct distance from X-ray, SZ effect, and weak gravitational lensing observations, under the assumption of hydrostatic equilibrium. We apply this method to simple, analytic models of clusters, and to a numerically simulated cluster. Using artificial observations based on current X-ray and SZ effect instruments, we recover the true distance without detectable bias and with uncertainties of 4 percent.

The effect of AGN feedback on the X-ray morphologies of clusters: Simulations vs. observations

NASA Astrophysics Data System (ADS)

Chon, Gayoung; Puchwein, Ewald; Böhringer, Hans

2016-07-01

Clusters of galaxies probe the large-scale distribution of matter and are a useful tool to test the cosmological models by constraining cosmic structure growth and the expansion of the Universe. It is the scaling relations between mass observables and the true mass of a cluster through which we obtain the cosmological constraints by comparing to theoretical cluster mass functions. These scaling relations are, however, heavily influenced by cluster morphology. The presence of the slight tension in recent cosmological constraints on Ωm and σ8 based on the CMB and clusters has boosted the interests in looking for possible sources for the discrepancy. Therefore we study here the effect of active galactic nucleus (AGN) feedback as one of the major mechanisms modifying the cluster morphology influencing scaling relations. It is known that AGN feedback injects energies up to 1062 erg into the intracluster medium, controls the heating and cooling of a cluster, and re-distributes cold gas from the centre to outer radii. We have also learned that cluster simulations with AGN feedback can reproduce observed cluster properties, for example, the X-ray luminosity, temperature, and cooling rate at the centre better than without the AGN feedback. In this paper using cosmological hydrodynamical simulations we investigate how the AGN feedback changes the X-ray morphology of the simulated systems, and compare this to the observed Representative XMM-Newton Cluster Structure Survey (REXCESS) clusters. We apply two substructure measures, centre shifts (w) and power ratios (e.g. P3/P0), to characterise the cluster morphology, and find that our simulated clusters are more substructured than the observed clusters based on the values of w and P3/P0. We also show that the degree of this discrepancy is affected by the inclusion of AGN feedback. While the clusters simulated with the AGN feedback are in much better agreement with the REXCESS LX-T relation, they are also more substructured, which increases the tension with observations. When classified as non-relaxed or relaxed according to their w and P3/P0 values, we find that there are no relaxed clusters in the simulations with the AGN feedback. This suggests that not only global cluster properties, like LX and T, and radial profiles should be used to compare and to calibrate simulations with observations, but also substructure measures like centre shifts and power ratios. Finally, we discuss what changes in the simulations might ease the tension with observational constraints on these quantities.

Small Sample Performance of Bias-corrected Sandwich Estimators for Cluster-Randomized Trials with Binary Outcomes

PubMed Central

Li, Peng; Redden, David T.

2014-01-01

SUMMARY The sandwich estimator in generalized estimating equations (GEE) approach underestimates the true variance in small samples and consequently results in inflated type I error rates in hypothesis testing. This fact limits the application of the GEE in cluster-randomized trials (CRTs) with few clusters. Under various CRT scenarios with correlated binary outcomes, we evaluate the small sample properties of the GEE Wald tests using bias-corrected sandwich estimators. Our results suggest that the GEE Wald z test should be avoided in the analyses of CRTs with few clusters even when bias-corrected sandwich estimators are used. With t-distribution approximation, the Kauermann and Carroll (KC)-correction can keep the test size to nominal levels even when the number of clusters is as low as 10, and is robust to the moderate variation of the cluster sizes. However, in cases with large variations in cluster sizes, the Fay and Graubard (FG)-correction should be used instead. Furthermore, we derive a formula to calculate the power and minimum total number of clusters one needs using the t test and KC-correction for the CRTs with binary outcomes. The power levels as predicted by the proposed formula agree well with the empirical powers from the simulations. The proposed methods are illustrated using real CRT data. We conclude that with appropriate control of type I error rates under small sample sizes, we recommend the use of GEE approach in CRTs with binary outcomes due to fewer assumptions and robustness to the misspecification of the covariance structure. PMID:25345738

The open cluster IC 4665

NASA Technical Reports Server (NTRS)

Prosser, Charles F.

1993-01-01

The results of a combined astrometric, photometric, and spectroscopic program to identify members of the open cluster IC 4665 are presented. Numerous new proper motion/photometric candidate members and at least 23 M dwarfs with H-alpha emission have been identified. A reanalysis of IC 4665 age using different methods yields conflicting results ranging from about 3 X 10 exp 7 yr to the age of the Pleiades. This study provides a list of candidate cluster members in the intermediate and low-mass regime of this cluster. Future spectroscopic observations of these candidates should eventually identify true cluster members.

Size-Induced Segregation in the Stepwise Microhydration of Hydantoin and Its Role in Proton-Induced Charge Transfer

NASA Astrophysics Data System (ADS)

Calvo, Florent; Bacchus-Montabonel, Marie-Christine

2018-01-01

Recent photochemistry experiments provided evidence for the formation of hydantoin by irradiation of interstellar ice analogues. The significance of these results and the importance of hydantoin in prebiotic chemistry and polypeptide synthesis motivate the present theoretical investigation, in which we analyzed the effects of stepwise hydration on the electronic and thermodynamical properties of the structure of microhydrated hydantoin using a variety of computational approaches. We generally find microhydration to proceed around the hydantoin heterocycle until 5 water molecules are reached, at which stage hydration becomes segregated with a water cluster forming aside the heterocycle. The reactivity of microhydrated hydantoin caused by an impinging proton was evaluated through charge transfer collision cross sections for microhydrated compounds but also for hydantoin on icy grains modeled using a cluster approach mimicking the true hexagonal ice surface. The effects of hydration on charge transfer efficiency are mostly significant when few water molecules are present, and they progressively weaken and stabilize in larger clusters. On the ice substrate, charge transfer essentially contributes to a global increase in the cross sections.

Sensitivity and Specificity of Interictal EEG-fMRI for Detecting the Ictal Onset Zone at Different Statistical Thresholds

PubMed Central

Tousseyn, Simon; Dupont, Patrick; Goffin, Karolien; Sunaert, Stefan; Van Paesschen, Wim

2014-01-01

There is currently a lack of knowledge about electroencephalography (EEG)-functional magnetic resonance imaging (fMRI) specificity. Our aim was to define sensitivity and specificity of blood oxygen level dependent (BOLD) responses to interictal epileptic spikes during EEG-fMRI for detecting the ictal onset zone (IOZ). We studied 21 refractory focal epilepsy patients who had a well-defined IOZ after a full presurgical evaluation and interictal spikes during EEG-fMRI. Areas of spike-related BOLD changes overlapping the IOZ in patients were considered as true positives; if no overlap was found, they were treated as false-negatives. Matched healthy case-controls had undergone similar EEG-fMRI in order to determine true-negative and false-positive fractions. The spike-related regressor of the patient was used in the design matrix of the healthy case-control. Suprathreshold BOLD changes in the brain of controls were considered as false positives, absence of these changes as true negatives. Sensitivity and specificity were calculated for different statistical thresholds at the voxel level combined with different cluster size thresholds and represented in receiver operating characteristic (ROC)-curves. Additionally, we calculated the ROC-curves based on the cluster containing the maximal significant activation. We achieved a combination of 100% specificity and 62% sensitivity, using a Z-threshold in the interval 3.4–3.5 and cluster size threshold of 350 voxels. We could obtain higher sensitivity at the expense of specificity. Similar performance was found when using the cluster containing the maximal significant activation. Our data provide a guideline for different EEG-fMRI settings with their respective sensitivity and specificity for detecting the IOZ. The unique cluster containing the maximal significant BOLD activation was a sensitive and specific marker of the IOZ. PMID:25101049

Robust statistical methods for hit selection in RNA interference high-throughput screening experiments.

PubMed

Zhang, Xiaohua Douglas; Yang, Xiting Cindy; Chung, Namjin; Gates, Adam; Stec, Erica; Kunapuli, Priya; Holder, Dan J; Ferrer, Marc; Espeseth, Amy S

2006-04-01

RNA interference (RNAi) high-throughput screening (HTS) experiments carried out using large (>5000 short interfering [si]RNA) libraries generate a huge amount of data. In order to use these data to identify the most effective siRNAs tested, it is critical to adopt and develop appropriate statistical methods. To address the questions in hit selection of RNAi HTS, we proposed a quartile-based method which is robust to outliers, true hits and nonsymmetrical data. We compared it with the more traditional tests, mean +/- k standard deviation (SD) and median +/- 3 median of absolute deviation (MAD). The results suggested that the quartile-based method selected more hits than mean +/- k SD under the same preset error rate. The number of hits selected by median +/- k MAD was close to that by the quartile-based method. Further analysis suggested that the quartile-based method had the greatest power in detecting true hits, especially weak or moderate true hits. Our investigation also suggested that platewise analysis (determining effective siRNAs on a plate-by-plate basis) can adjust for systematic errors in different plates, while an experimentwise analysis, in which effective siRNAs are identified in an analysis of the entire experiment, cannot. However, experimentwise analysis may detect a cluster of true positive hits placed together in one or several plates, while platewise analysis may not. To display hit selection results, we designed a specific figure called a plate-well series plot. We thus suggest the following strategy for hit selection in RNAi HTS experiments. First, choose the quartile-based method, or median +/- k MAD, for identifying effective siRNAs. Second, perform the chosen method experimentwise on transformed/normalized data, such as percentage inhibition, to check the possibility of hit clusters. If a cluster of selected hits are observed, repeat the analysis based on untransformed data to determine whether the cluster is due to an artifact in the data. If no clusters of hits are observed, select hits by performing platewise analysis on transformed data. Third, adopt the plate-well series plot to visualize both the data and the hit selection results, as well as to check for artifacts.

Constraining hydrostatic mass bias of galaxy clusters with high-resolution X-ray spectroscopy

NASA Astrophysics Data System (ADS)

Ota, Naomi; Nagai, Daisuke; Lau, Erwin T.

2018-04-01

Gas motions in galaxy clusters play important roles in determining the properties of the intracluster medium (ICM) and in the constraint of cosmological parameters via X-ray and Sunyaev-Zel'dovich effect observations of galaxy clusters. The Hitomi measurements of gas motions in the core of the Perseus Cluster have provided new insights into the physics in galaxy clusters. The XARM mission, equipped with the Resolve X-ray micro-calorimeter, will continue Hitomi's legacy by measuring ICM motions through Doppler shifting and broadening of emission lines in a larger number of galaxy clusters, and at larger radii. In this work, we investigate how well we can measure bulk and turbulent gas motions in the ICM with XARM, by analyzing mock XARM simulations of galaxy clusters extracted from cosmological hydrodynamic simulations. We assess how photon counts, spectral fitting methods, multiphase ICM structure, deprojections, and region selection affect the measurements of gas motions. We first show that XARM is capable of recovering the underlying spherically averaged turbulent and bulk velocity profiles for dynamically relaxed clusters to within ˜50% with a reasonable amount of photon counts in the X-ray emission lines. We also find that there are considerable azimuthal variations in the ICM velocities, where the velocities measured in a single azimuthal direction can significantly deviate from the true value even in dynamically relaxed systems. Such variation must be taken into account when interpreting data and developing observing strategies. We will discuss the prospect of using the upcoming XARM mission to measure non-thermal pressure and to correct for the hydrostatic mass bias of galaxy clusters. Our results are broadly applicable for future X-ray missions, such as Athena and Lynx.

Constraining hydrostatic mass bias of galaxy clusters with high-resolution X-ray spectroscopy

NASA Astrophysics Data System (ADS)

Ota, Naomi; Nagai, Daisuke; Lau, Erwin T.

2018-06-01

Gas motions in galaxy clusters play important roles in determining the properties of the intracluster medium (ICM) and in the constraint of cosmological parameters via X-ray and Sunyaev-Zel'dovich effect observations of galaxy clusters. The Hitomi measurements of gas motions in the core of the Perseus Cluster have provided new insights into the physics in galaxy clusters. The XARM mission, equipped with the Resolve X-ray micro-calorimeter, will continue Hitomi's legacy by measuring ICM motions through Doppler shifting and broadening of emission lines in a larger number of galaxy clusters, and at larger radii. In this work, we investigate how well we can measure bulk and turbulent gas motions in the ICM with XARM, by analyzing mock XARM simulations of galaxy clusters extracted from cosmological hydrodynamic simulations. We assess how photon counts, spectral fitting methods, multiphase ICM structure, deprojections, and region selection affect the measurements of gas motions. We first show that XARM is capable of recovering the underlying spherically averaged turbulent and bulk velocity profiles for dynamically relaxed clusters to within ˜50% with a reasonable amount of photon counts in the X-ray emission lines. We also find that there are considerable azimuthal variations in the ICM velocities, where the velocities measured in a single azimuthal direction can significantly deviate from the true value even in dynamically relaxed systems. Such variation must be taken into account when interpreting data and developing observing strategies. We will discuss the prospect of using the upcoming XARM mission to measure non-thermal pressure and to correct for the hydrostatic mass bias of galaxy clusters. Our results are broadly applicable for future X-ray missions, such as Athena and Lynx.

Two Suspected Worksite or Occupational Cancer Clusters Investigated Using the Cancer Data Registry and Multiple Primary Standardized Incidence Ratios in SEER *Stat-Idaho, 2013-2014.

PubMed

Rosenthal, Mariana; Johnson, Christopher J; Scoppa, Steve; Carter, Kris

2016-01-01

Investigations of suspected cancer clusters are resource intensive and rarely identify true clusters: among 428 publicly reported US investigations during 1990-2011, only 1 etiologic cluster was identified. In 2013, the Cancer Data Registry of Idaho (CDRI) was contacted regarding a suspected cancer cluster at a worksite (Cluster A) and among an occupational cohort (Cluster B). We investigated to determine whether these were true clusters. We derived investigation cohorts for Cluster A from facility-provided employee records and for Cluster B from professional licensing records. We used Registry PlusTM Link Plus to conduct probabilistic linkage of cohort members to the CDRI registry and completed matching through manual review by using LexisNexis®, Accurint®, and the Social Security Death Index. We calculated standardized incidence ratios (SIR) using the MP-SIR session type in SEER*Stat and Idaho and US referent populations. For Cluster A, we identified 34 cancer cases during 9,689 person-years; compared with Idaho and US rates, 95 percent CIs for SIRs included 1.0 for 24 of 24 primary site categories. For Cluster B, we identified 78 cancer cases during 15,154 person-years; compared with Idaho rates, 95 percent CI for SIRs included 1.0 for 23 of 24 primary site categories and was less than 1.0 for lung and bronchus cancers, and compared with US rates, 95 percent CI for SIRs included 1.0 for 22 of 24 primary site categories and was less than 1.0 for lung and bronchus and colorectal cancers. We identified no statistically significant excess in cancer incidence in either cohort. SEER*Stat's MP-SIR is an efficient tool for performing SIR assessments, a Centers for Disease Control and Prevention/Council of State and Territorial Epidemiologists-recommended step when investigating suspected cancer clusters.

Unsupervised consensus cluster analysis of [18F]-fluoroethyl-L-tyrosine positron emission tomography identified textural features for the diagnosis of pseudoprogression in high-grade glioma

PubMed Central

Kebir, Sied; Khurshid, Zain; Gaertner, Florian C.; Essler, Markus; Hattingen, Elke; Fimmers, Rolf; Scheffler, Björn; Herrlinger, Ulrich; Bundschuh, Ralph A.; Glas, Martin

2017-01-01

Rationale Timely detection of pseudoprogression (PSP) is crucial for the management of patients with high-grade glioma (HGG) but remains difficult. Textural features of O-(2-[18F]fluoroethyl)-L-tyrosine positron emission tomography (FET-PET) mirror tumor uptake heterogeneity; some of them may be associated with tumor progression. Methods Fourteen patients with HGG and suspected of PSP underwent FET-PET imaging. A set of 19 conventional and textural FET-PET features were evaluated and subjected to unsupervised consensus clustering. The final diagnosis of true progression vs. PSP was based on follow-up MRI using RANO criteria. Results Three robust clusters have been identified based on 10 predominantly textural FET-PET features. None of the patients with PSP fell into cluster 2, which was associated with high values for textural FET-PET markers of uptake heterogeneity. Three out of 4 patients with PSP were assigned to cluster 3 that was largely associated with low values of textural FET-PET features. By comparison, tumor-to-normal brain ratio (TNRmax) at the optimal cutoff 2.1 was less predictive of PSP (negative predictive value 57% for detecting true progression, p=0.07 vs. 75% with cluster 3, p=0.04). Principal Conclusions Clustering based on textural O-(2-[18F]fluoroethyl)-L-tyrosine PET features may provide valuable information in assessing the elusive phenomenon of pseudoprogression. PMID:28030820

Short-range order in the Ca sub 1-x La sub x F sub 2+x solid solution: 1:0:3 or 1:0:4 clusters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Laval, J.P.; Abaouz, A.; Frit, B.

1989-08-01

The defect structure of the Ca{sub 1-x}La{sub x}F{sub 2+x} solid solution (0 {le} x {le} 0.38) has been examined at room temperature by powder neutron diffraction. Two kinds of (xxx) interstitial anions, whose respective numbers increase linearly with increasing dopant cation concentration, have been found: one labeled F{sup 0} (x {approx} 0.41) is a true interstitial; the other labeled F{sup {prime}{double prime}} (x {approx} 0.31) can be considered a relaxed normal anion. Two 1:0:n defect clusters are compatible, within the experimental errors, with these results: the 1:0:3 (1V{sub F}, OF{prime}, 3F{sup {double prime}}, 2 La{sup 3+}) and the 1:0:4 (1V{submore » F}, OF{prime}, 4F{sup {double prime}}, 3La{sup 3+}) clusters. Charge balance considerations and comparisons with the homologous Ca{sub 1-x}M{sub x}{sup IV}F{sub 2+2x} solid solutions (M{sup IV} = Th, U) allow us to think that the less dense 1:0:3 cluster is present for the whole domain of both kinds of solid solutions.« less

Quantifying the abundance of faint, low-redshift satellite galaxies in the COSMOS survey

NASA Astrophysics Data System (ADS)

Xi, ChengYu; Taylor, James E.; Massey, Richard J.; Rhodes, Jason; Koekemoer, Anton; Salvato, Mara

2018-06-01

Faint dwarf satellite galaxies are important as tracers of small-scale structure, but remain poorly characterized outside the Local Group, due to the difficulty of identifying them consistently at larger distances. We review a recently proposed method for estimating the average satellite population around a given sample of nearby bright galaxies, using a combination of size and magnitude cuts (to select low-redshift dwarf galaxies preferentially) and clustering measurements (to estimate the fraction of true satellites in the cut sample). We test this method using the high-precision photometric redshift catalog of the COSMOS survey, exploring the effect of specific cuts on the clustering signal. The most effective of the size-magnitude cuts considered recover the clustering signal around low-redshift primaries (z < 0.15) with about two-thirds of the signal and 80% of the signal-to-noise ratio obtainable using the full COSMOS photometric redshifts. These cuts are also fairly efficient, with more than one third of the selected objects being clustered satellites. We conclude that structural selection represents a useful tool in characterizing dwarf populations to fainter magnitudes and/or over larger areas than are feasible with spectroscopic surveys. In reviewing the low-redshift content of the COSMOS field, we also note the existence of several dozen objects that appear resolved or partially resolved in the HST imaging, and are confirmed to be local (at distances of ˜250 Mpc or less) by their photometric or spectroscopic redshifts. This underlines the potential for future space-based surveys to reveal local populations of intrinsically faint galaxies through imaging alone.

The signal of weak gravitational lensing from galaxy groups and clusters

NASA Astrophysics Data System (ADS)

Markert, Sean

2017-02-01

The weak gravitational lensing of galaxy clusters is a valuable tool. The deflection of light around a lens is solely dependent on the underlying distribution of foreground mass, and independent of tracers of mass such as the mass to light ratio and kinematics. As a direct probe of mass, weak lensing serves as an independent calibration of mass-observable relationships. These massive clusters are objects of great interest to astronomers, as their abundance is dependent on the conditions of the early universe, and accurate counts of clusters serve as a test of cosmological model. Upcoming surveys, such as LSST and DES, promise to push the limit of observable weak lensing, detecting clusters and sources at higher redshift than has ever been detected before. This makes accurate counts of clusters of a given mass and redshift, and proper calibration of mass-observable relationships, vital to cosmological studies. We used M> 1013.5 h-1M ⊙ halos from the MultiDark Planck simulation at z 0.5 to study the behavior of the reduced shear in clusters. We generated 2D maps of convergence and shear the halos using the GLAMER lensing library. Using these maps, we simulated observations of randomly placed background sources, and generate azimuthal averages of the shear. This reduced shear profile, and the true reduced shear profile of the halo, is fit using analytical solutions for shear of the NFW, Einasto, and truncated NFW density profile. The masses of these density profiles are then compared to the total halo masses from the halo catalogs. We find that fits to the reduced shear for halos extending past ≈ 2 h-1Mpc are fits to the noise of large scale structure along the line of sight. This noise is largely in the 45° rotated component to the reduced tangential shear, and is a breakdown in the approximation of gtan ≈ gnot required for density profile fitting of clusters. If fits are constrained to a projected radii of < 2 h-1Mpc, we see massively improved fits insensitive to the amount of structure present along the line of sight.

Simulation studies for surfaces and materials strength

NASA Technical Reports Server (NTRS)

Halicioglu, T.

1985-01-01

From intermolecular force studies, it is now known that the overall non-additive contribution to the lattice enegy is positive so that analysis based on only pairwise additivity suggests a shallower intermolecular potential than the true value. Two body contributions alone are also known to be categorically unable to even qualitatively describe some configurations of molecular clusters in the gas phase or the general relaxation and reconstruction of fcc crystal surfaces. In addition, the many-body contribution was shown to play a key role in the stability of certain crystal structures. In these recent analyses, a relatively simple potential energy function (PEF), comprising only a two-body Mie-type potential plus a three-body Axilrod-Teller-type potential, was found to be extremely effective. This same parametric PEF is applied to describe the bulk stability and surface energy for the diamond cubic structure. To test the stability condition, the FCC, BCC, diamond cubic, graphite and beta-tin structures were considered.

NAS Requirements Checklist for Job Queuing/Scheduling Software

NASA Technical Reports Server (NTRS)

Jones, James Patton

1996-01-01

The increasing reliability of parallel systems and clusters of computers has resulted in these systems becoming more attractive for true production workloads. Today, the primary obstacle to production use of clusters of computers is the lack of a functional and robust Job Management System for parallel applications. This document provides a checklist of NAS requirements for job queuing and scheduling in order to make most efficient use of parallel systems and clusters for parallel applications. Future requirements are also identified to assist software vendors with design planning.

Refining historical limits method to improve disease cluster detection, New York City, New York, USA.

PubMed

Levin-Rector, Alison; Wilson, Elisha L; Fine, Annie D; Greene, Sharon K

2015-02-01

Since the early 2000s, the Bureau of Communicable Disease of the New York City Department of Health and Mental Hygiene has analyzed reportable infectious disease data weekly by using the historical limits method to detect unusual clusters that could represent outbreaks. This method typically produced too many signals for each to be investigated with available resources while possibly failing to signal during true disease outbreaks. We made method refinements that improved the consistency of case inclusion criteria and accounted for data lags and trends and aberrations in historical data. During a 12-week period in 2013, we prospectively assessed these refinements using actual surveillance data. The refined method yielded 74 signals, a 45% decrease from what the original method would have produced. Fewer and less biased signals included a true citywide increase in legionellosis and a localized campylobacteriosis cluster subsequently linked to live-poultry markets. Future evaluations using simulated data could complement this descriptive assessment.

Optimized Clustering Estimators for BAO Measurements Accounting for Significant Redshift Uncertainty

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ross, Ashley J.; Banik, Nilanjan; Avila, Santiago

2017-05-15

We determine an optimized clustering statistic to be used for galaxy samples with significant redshift uncertainty, such as those that rely on photometric redshifts. To do so, we study the BAO information content as a function of the orientation of galaxy clustering modes with respect to their angle to the line-of-sight (LOS). The clustering along the LOS, as observed in a redshift-space with significant redshift uncertainty, has contributions from clustering modes with a range of orientations with respect to the true LOS. For redshift uncertaintymore » $$\\sigma_z \\geq 0.02(1+z)$$ we find that while the BAO information is confined to transverse clustering modes in the true space, it is spread nearly evenly in the observed space. Thus, measuring clustering in terms of the projected separation (regardless of the LOS) is an efficient and nearly lossless compression of the signal for $$\\sigma_z \\geq 0.02(1+z)$$. For reduced redshift uncertainty, a more careful consideration is required. We then use more than 1700 realizations of galaxy simulations mimicking the Dark Energy Survey Year 1 sample to validate our analytic results and optimized analysis procedure. We find that using the correlation function binned in projected separation, we can achieve uncertainties that are within 10 per cent of of those predicted by Fisher matrix forecasts. We predict that DES Y1 should achieve a 5 per cent distance measurement using our optimized methods. We expect the results presented here to be important for any future BAO measurements made using photometric redshift data.« less

Optimized clustering estimators for BAO measurements accounting for significant redshift uncertainty

NASA Astrophysics Data System (ADS)

Ross, Ashley J.; Banik, Nilanjan; Avila, Santiago; Percival, Will J.; Dodelson, Scott; Garcia-Bellido, Juan; Crocce, Martin; Elvin-Poole, Jack; Giannantonio, Tommaso; Manera, Marc; Sevilla-Noarbe, Ignacio

2017-12-01

We determine an optimized clustering statistic to be used for galaxy samples with significant redshift uncertainty, such as those that rely on photometric redshifts. To do so, we study the baryon acoustic oscillation (BAO) information content as a function of the orientation of galaxy clustering modes with respect to their angle to the line of sight (LOS). The clustering along the LOS, as observed in a redshift-space with significant redshift uncertainty, has contributions from clustering modes with a range of orientations with respect to the true LOS. For redshift uncertainty σz ≥ 0.02(1 + z), we find that while the BAO information is confined to transverse clustering modes in the true space, it is spread nearly evenly in the observed space. Thus, measuring clustering in terms of the projected separation (regardless of the LOS) is an efficient and nearly lossless compression of the signal for σz ≥ 0.02(1 + z). For reduced redshift uncertainty, a more careful consideration is required. We then use more than 1700 realizations (combining two separate sets) of galaxy simulations mimicking the Dark Energy Survey Year 1 (DES Y1) sample to validate our analytic results and optimized analysis procedure. We find that using the correlation function binned in projected separation, we can achieve uncertainties that are within 10 per cent of those predicted by Fisher matrix forecasts. We predict that DES Y1 should achieve a 5 per cent distance measurement using our optimized methods. We expect the results presented here to be important for any future BAO measurements made using photometric redshift data.

A microfluidic device for label-free, physical capture of circulating tumor cell-clusters

PubMed Central

Sarioglu, A. Fatih; Aceto, Nicola; Kojic, Nikola; Donaldson, Maria C.; Zeinali, Mahnaz; Hamza, Bashar; Engstrom, Amanda; Zhu, Huili; Sundaresan, Tilak K.; Miyamoto, David T.; Luo, Xi; Bardia, Aditya; Wittner, Ben S.; Ramaswamy, Sridhar; Shioda, Toshi; Ting, David T.; Stott, Shannon L.; Kapur, Ravi; Maheswaran, Shyamala; Haber, Daniel A.; Toner, Mehmet

2015-01-01

Cancer cells metastasize through the bloodstream either as single migratory circulating tumor cells (CTCs) or as multicellular groupings (CTC-clusters). Existing technologies for CTC enrichment are designed primarily to isolate single CTCs, and while CTC-clusters are detectable in some cases, their true prevalence and significance remain to be determined. Here, we developed a microchip technology (Cluster-Chip) specifically designed to capture CTC-clusters independent of tumor-specific markers from unprocessed blood. CTC-clusters are isolated through specialized bifurcating traps under low shear-stress conditions that preserve their integrity and even two-cell clusters are captured efficiently. Using the Cluster-Chip, we identify CTC-clusters in 30–40% of patients with metastatic cancers of the breast, prostate and melanoma. RNA sequencing of CTC-clusters confirms their tumor origin and identifies leukocytes within the clusters as tissue-derived macrophages. Together, the development of a device for efficient capture of CTC-clusters will enable detailed characterization of their biological properties and role in cancer metastasis. PMID:25984697

IDENTIFICATION OF MEMBERS IN THE CENTRAL AND OUTER REGIONS OF GALAXY CLUSTERS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Serra, Ana Laura; Diaferio, Antonaldo, E-mail: serra@ph.unito.it

2013-05-10

The caustic technique measures the mass of galaxy clusters in both their virial and infall regions and, as a byproduct, yields the list of cluster galaxy members. Here we use 100 galaxy clusters with mass M{sub 200} {>=} 10{sup 14} h {sup -1} M{sub Sun} extracted from a cosmological N-body simulation of a {Lambda}CDM universe to test the ability of the caustic technique to identify the cluster galaxy members. We identify the true three-dimensional members as the gravitationally bound galaxies. The caustic technique uses the caustic location in the redshift diagram to separate the cluster members from the interlopers. Wemore » apply the technique to mock catalogs containing 1000 galaxies in the field of view of 12 h {sup -1} Mpc on a side at the cluster location. On average, this sample size roughly corresponds to 180 real galaxy members within 3r{sub 200}, similar to recent redshift surveys of cluster regions. The caustic technique yields a completeness, the fraction of identified true members, f{sub c} = 0.95 {+-} 0.03, within 3r{sub 200}. The contamination, the fraction of interlopers in the observed catalog of members, increases from f{sub i}=0.020{sup +0.046}{sub -0.015} at r{sub 200} to f{sub i}=0.08{sup +0.11}{sub -0.05} at 3r{sub 200}. No other technique for the identification of the members of a galaxy cluster provides such large completeness and small contamination at these large radii. The caustic technique assumes spherical symmetry and the asphericity of the cluster is responsible for most of the spread of the completeness and the contamination. By applying the technique to an approximately spherical system obtained by stacking the individual clusters, the spreads decrease by at least a factor of two. We finally estimate the cluster mass within 3r{sub 200} after removing the interlopers: for individual clusters, the mass estimated with the virial theorem is unbiased and within 30% of the actual mass; this spread decreases to less than 10% for the spherically symmetric stacked cluster.« less

Cluster decomposition of full configuration interaction wave functions: A tool for chemical interpretation of systems with strong correlation

NASA Astrophysics Data System (ADS)

Lehtola, Susi; Tubman, Norm M.; Whaley, K. Birgitta; Head-Gordon, Martin

2017-10-01

Approximate full configuration interaction (FCI) calculations have recently become tractable for systems of unforeseen size, thanks to stochastic and adaptive approximations to the exponentially scaling FCI problem. The result of an FCI calculation is a weighted set of electronic configurations, which can also be expressed in terms of excitations from a reference configuration. The excitation amplitudes contain information on the complexity of the electronic wave function, but this information is contaminated by contributions from disconnected excitations, i.e., those excitations that are just products of independent lower-level excitations. The unwanted contributions can be removed via a cluster decomposition procedure, making it possible to examine the importance of connected excitations in complicated multireference molecules which are outside the reach of conventional algorithms. We present an implementation of the cluster decomposition analysis and apply it to both true FCI wave functions, as well as wave functions generated from the adaptive sampling CI algorithm. The cluster decomposition is useful for interpreting calculations in chemical studies, as a diagnostic for the convergence of various excitation manifolds, as well as as a guidepost for polynomially scaling electronic structure models. Applications are presented for (i) the double dissociation of water, (ii) the carbon dimer, (iii) the π space of polyacenes, and (iv) the chromium dimer. While the cluster amplitudes exhibit rapid decay with an increasing rank for the first three systems, even connected octuple excitations still appear important in Cr2, suggesting that spin-restricted single-reference coupled-cluster approaches may not be tractable for some problems in transition metal chemistry.

Segmentation of dermatoscopic images by frequency domain filtering and k-means clustering algorithms.

PubMed

Rajab, Maher I

2011-11-01

Since the introduction of epiluminescence microscopy (ELM), image analysis tools have been extended to the field of dermatology, in an attempt to algorithmically reproduce clinical evaluation. Accurate image segmentation of skin lesions is one of the key steps for useful, early and non-invasive diagnosis of coetaneous melanomas. This paper proposes two image segmentation algorithms based on frequency domain processing and k-means clustering/fuzzy k-means clustering. The two methods are capable of segmenting and extracting the true border that reveals the global structure irregularity (indentations and protrusions), which may suggest excessive cell growth or regression of a melanoma. As a pre-processing step, Fourier low-pass filtering is applied to reduce the surrounding noise in a skin lesion image. A quantitative comparison of the techniques is enabled by the use of synthetic skin lesion images that model lesions covered with hair to which Gaussian noise is added. The proposed techniques are also compared with an established optimal-based thresholding skin-segmentation method. It is demonstrated that for lesions with a range of different border irregularity properties, the k-means clustering and fuzzy k-means clustering segmentation methods provide the best performance over a range of signal to noise ratios. The proposed segmentation techniques are also demonstrated to have similar performance when tested on real skin lesions representing high-resolution ELM images. This study suggests that the segmentation results obtained using a combination of low-pass frequency filtering and k-means or fuzzy k-means clustering are superior to the result that would be obtained by using k-means or fuzzy k-means clustering segmentation methods alone. © 2011 John Wiley & Sons A/S.

Three candidate double clusters in the LMC: truth or dare?

NASA Astrophysics Data System (ADS)

Dalessandro, Emanuele; Zocchi, Alice; Varri, Anna Lisa; Mucciarelli, Alessio; Bellazzini, Michele; Ferraro, Francesco R.; Lanzoni, Barbara; Lapenna, Emilio; Origlia, Livia

2018-02-01

The Large Magellanic Cloud (LMC) hosts a large number of candidate stellar cluster pairs. Binary stellar clusters provide important clues about cluster formation processes and the evolutionary history of the host galaxy. However, to properly extract and interpret this information, it is crucial to fully constrain the fraction of real binary systems and their physical properties. Here we present a detailed photometric analysis based on ESO-FORS2 images of three candidate cluster multiplets in the LMC, namely SL349-SL353, SL385-SL387-NGC 1922 and NGC 1836-BRHT4b-NGC 1839. For each cluster, we derived ages, structural parameters and morphological properties. We have also estimated the degree of filling of their Roche lobe, as an approximate tool to measure the strength of the tidal perturbations induced by the LMC. We find that the members of the possible pairs SL349-SL353 and BRHT4b-NGC 1839 have a similar age (t = 1.00 ± 0.12 Gyr and t = 140 ± 15 Myr, respectively), thus possibly hinting at a common origin of their member systems. We also find that all candidate pairs in our sample show evidence of intracluster overdensities that can be a possible indication of real binarity. Particularly interesting is the case of SL349-SL353. In fact, SL353 is relatively close to the condition of critical filling, thus suggesting that these systems might actually constitute an energetically bound pair. It is therefore key to pursue a detailed kinematic screening of such clusters, without which, at present, we do not dare making a conclusive statement about the true nature of this putative pair.

Natural Product Biosynthetic Diversity and Comparative Genomics of the Cyanobacteria.

PubMed

Dittmann, Elke; Gugger, Muriel; Sivonen, Kaarina; Fewer, David P

2015-10-01

Cyanobacteria are an ancient lineage of slow-growing photosynthetic bacteria and a prolific source of natural products with intricate chemical structures and potent biological activities. The bulk of these natural products are known from just a handful of genera. Recent efforts have elucidated the mechanisms underpinning the biosynthesis of a diverse array of natural products from cyanobacteria. Many of the biosynthetic mechanisms are unique to cyanobacteria or rarely described from other organisms. Advances in genome sequence technology have precipitated a deluge of genome sequences for cyanobacteria. This makes it possible to link known natural products to biosynthetic gene clusters but also accelerates the discovery of new natural products through genome mining. These studies demonstrate that cyanobacteria encode a huge variety of cryptic gene clusters for the production of natural products, and the known chemical diversity is likely to be just a fraction of the true biosynthetic capabilities of this fascinating and ancient group of organisms. Copyright © 2015. Published by Elsevier Ltd.

The Role of Binarity in the Angular Momentum Evolution of M Dwarfs

NASA Astrophysics Data System (ADS)

Stauffer, John; Rebull, Luisa; K2 clusters team

2018-01-01

We have analysed K2 light curves for of order a thousand low mass stars in each of the 8 Myr old Upper Sco association, the 125 Myr age Pleiades open cluster and the ~700 Myr old Praesepe cluster. A very large fraction of these stars show well-determined rotation periods with K2, and where the star is a binary, we usually are able to determine periods for both stars. In Upper Sco, where there are ~150 M dwarf binaries with K2 light curves, the binary stars have periods that are much shorter on average and much closer to each other than would be true if drawn at random from the Upper Sco M dwarf single stars. The same is true in the Pleiades,though the size of the differences from the single M dwarf population is smaller. By Praesepe age, the M dwarf binaries are still somewhat rapidly rotating but their period differences are not significantly different from what would be true if drawn by chance from the singles.

Deducing the Milky Way's Massive Cluster Population

NASA Astrophysics Data System (ADS)

Hanson, M. M.; Popescu, B.; Larsen, S. S.; Ivanov, V. D.

2010-11-01

Recent near-infrared surveys of the galactic plane have been used to identify new massive cluster candidates. Follow up study indicates about half are not true, gravitationally-bound clusters. These false positives are created by high density fields of unassociated stars, often due to a sight-line of reduced extinction. What is not so easy to estimate is the number of false negatives, clusters which exist but are not currently being detected by our surveys. In order to derive critical characteristics of the Milky Way's massive cluster population, such as cluster mass function and cluster lifetimes, one must be able to estimate the characteristics of these false negatives. Our group has taken on the daunting task of attempting such an estimate by first creating the stellar cluster imaging simulation program, MASSCLEAN. I will present our preliminary models and methods for deriving the biases of current searches.

True 3D display and BeoWulf connectivity

NASA Astrophysics Data System (ADS)

Jannson, Tomasz P.; Kostrzewski, Andrew A.; Kupiec, Stephen A.; Yu, Kevin H.; Aye, Tin M.; Savant, Gajendra D.

2003-09-01

We propose a novel true 3-D display based on holographic optics, called HAD (Holographic Autostereoscopic Display), or Holographic Inverse Look-around and Autostereoscopic Reality (HILAR), its latest generation. It does not require goggles, unlike the state of the art 3-D system which do not work without goggles, and has a table-like 360° look-around capability. Also, novel 3-D image-rendering software, based on Beowulf PC cluster hardware is discussed.

Damage detection methodology under variable load conditions based on strain field pattern recognition using FBGs, nonlinear principal component analysis, and clustering techniques

NASA Astrophysics Data System (ADS)

Sierra-Pérez, Julián; Torres-Arredondo, M.-A.; Alvarez-Montoya, Joham

2018-01-01

Structural health monitoring consists of using sensors integrated within structures together with algorithms to perform load monitoring, damage detection, damage location, damage size and severity, and prognosis. One possibility is to use strain sensors to infer structural integrity by comparing patterns in the strain field between the pristine and damaged conditions. In previous works, the authors have demonstrated that it is possible to detect small defects based on strain field pattern recognition by using robust machine learning techniques. They have focused on methodologies based on principal component analysis (PCA) and on the development of several unfolding and standardization techniques, which allow dealing with multiple load conditions. However, before a real implementation of this approach in engineering structures, changes in the strain field due to conditions different from damage occurrence need to be isolated. Since load conditions may vary in most engineering structures and promote significant changes in the strain field, it is necessary to implement novel techniques for uncoupling such changes from those produced by damage occurrence. A damage detection methodology based on optimal baseline selection (OBS) by means of clustering techniques is presented. The methodology includes the use of hierarchical nonlinear PCA as a nonlinear modeling technique in conjunction with Q and nonlinear-T 2 damage indices. The methodology is experimentally validated using strain measurements obtained by 32 fiber Bragg grating sensors bonded to an aluminum beam under dynamic bending loads and simultaneously submitted to variations in its pitch angle. The results demonstrated the capability of the methodology for clustering data according to 13 different load conditions (pitch angles), performing the OBS and detecting six different damages induced in a cumulative way. The proposed methodology showed a true positive rate of 100% and a false positive rate of 1.28% for a 99% of confidence.

Cluster-lensing: A Python Package for Galaxy Clusters and Miscentering

NASA Astrophysics Data System (ADS)

Ford, Jes; VanderPlas, Jake

2016-12-01

We describe a new open source package for calculating properties of galaxy clusters, including Navarro, Frenk, and White halo profiles with and without the effects of cluster miscentering. This pure-Python package, cluster-lensing, provides well-documented and easy-to-use classes and functions for calculating cluster scaling relations, including mass-richness and mass-concentration relations from the literature, as well as the surface mass density {{Σ }}(R) and differential surface mass density {{Δ }}{{Σ }}(R) profiles, probed by weak lensing magnification and shear. Galaxy cluster miscentering is especially a concern for stacked weak lensing shear studies of galaxy clusters, where offsets between the assumed and the true underlying matter distribution can lead to a significant bias in the mass estimates if not accounted for. This software has been developed and released in a public GitHub repository, and is licensed under the permissive MIT license. The cluster-lensing package is archived on Zenodo. Full documentation, source code, and installation instructions are available at http://jesford.github.io/cluster-lensing/.

Core Collapse: The Race Between Stellar Evolution and Binary Heating

NASA Astrophysics Data System (ADS)

Converse, Joseph M.; Chandar, R.

2012-01-01

The dynamical formation of binary stars can dramatically affect the evolution of their host star clusters. In relatively small clusters (M < 6000 Msun) the most massive stars rapidly form binaries, heating the cluster and preventing any significant contraction of the core. The situation in much larger globular clusters (M 105 Msun) is quite different, with many showing collapsed cores, implying that binary formation did not affect them as severely as lower mass clusters. More massive clusters, however, should take longer to form their binaries, allowing stellar evolution more time to prevent the heating by causing the larger stars to die off. Here, we simulate the evolution of clusters between those of open and globular clusters in order to find at what size a star cluster is able to experience true core collapse. Our simulations make use of a new GPU-based computing cluster recently purchased at the University of Toledo. We also present some benchmarks of this new computational resource.

Performance of cancer cluster Q-statistics for case-control residential histories

PubMed Central

Sloan, Chantel D.; Jacquez, Geoffrey M.; Gallagher, Carolyn M.; Ward, Mary H.; Raaschou-Nielsen, Ole; Nordsborg, Rikke Baastrup; Meliker, Jaymie R.

2012-01-01

Few investigations of health event clustering have evaluated residential mobility, though causative exposures for chronic diseases such as cancer often occur long before diagnosis. Recently developed Q-statistics incorporate human mobility into disease cluster investigations by quantifying space- and time-dependent nearest neighbor relationships. Using residential histories from two cancer case-control studies, we created simulated clusters to examine Q-statistic performance. Results suggest the intersection of cases with significant clustering over their life course, Qi, with cases who are constituents of significant local clusters at given times, Qit, yielded the best performance, which improved with increasing cluster size. Upon comparison, a larger proportion of true positives were detected with Kulldorf’s spatial scan method if the time of clustering was provided. We recommend using Q-statistics to identify when and where clustering may have occurred, followed by the scan method to localize the candidate clusters. Future work should investigate the generalizability of these findings. PMID:23149326

Cluster signal-to-noise analysis for evaluation of the information content in an image.

PubMed

Weerawanich, Warangkana; Shimizu, Mayumi; Takeshita, Yohei; Okamura, Kazutoshi; Yoshida, Shoko; Yoshiura, Kazunori

2018-01-01

(1) To develop an observer-free method of analysing image quality related to the observer performance in the detection task and (2) to analyse observer behaviour patterns in the detection of small mass changes in cone-beam CT images. 13 observers detected holes in a Teflon phantom in cone-beam CT images. Using the same images, we developed a new method, cluster signal-to-noise analysis, to detect the holes by applying various cut-off values using ImageJ and reconstructing cluster signal-to-noise curves. We then evaluated the correlation between cluster signal-to-noise analysis and the observer performance test. We measured the background noise in each image to evaluate the relationship with false positive rates (FPRs) of the observers. Correlations between mean FPRs and intra- and interobserver variations were also evaluated. Moreover, we calculated true positive rates (TPRs) and accuracies from background noise and evaluated their correlations with TPRs from observers. Cluster signal-to-noise curves were derived in cluster signal-to-noise analysis. They yield the detection of signals (true holes) related to noise (false holes). This method correlated highly with the observer performance test (R 2 = 0.9296). In noisy images, increasing background noise resulted in higher FPRs and larger intra- and interobserver variations. TPRs and accuracies calculated from background noise had high correlation with actual TPRs from observers; R 2 was 0.9244 and 0.9338, respectively. Cluster signal-to-noise analysis can simulate the detection performance of observers and thus replace the observer performance test in the evaluation of image quality. Erroneous decision-making increased with increasing background noise.

Understanding the large-scale structure from the cosmic microwave background: shear calibration with CMB lensing; gas physics from the kinematic Sunyaev-Zel'dovich effect

NASA Astrophysics Data System (ADS)

Schaan, Emmanuel

2017-01-01

I will present two promising ways in which the cosmic microwave background (CMB) sheds light on critical uncertain physics and systematics of the large-scale structure. Shear calibration with CMB lensing: Realizing the full potential of upcoming weak lensing surveys requires an exquisite understanding of the errors in galaxy shape estimation. In particular, such errors lead to a multiplicative bias in the shear, degenerate with the matter density parameter and the amplitude of fluctuations. Its redshift-evolution can hide the true evolution of the growth of structure, which probes dark energy and possible modifications to general relativity. I will show that CMB lensing from a stage 4 experiment (CMB S4) can self-calibrate the shear for an LSST-like optical lensing survey. This holds in the presence of photo-z errors and intrinsic alignment. Evidence for the kinematic Sunyaev-Zel'dovich (kSZ) effect; cluster energetics: Through the kSZ effect, the baryon momentum field is imprinted on the CMB. I will report significant evidence for the kSZ effect from ACTPol and peculiar velocities reconstructed from BOSS. I will present the prospects for constraining cluster gas profiles and energetics from the kSZ effect with SPT-3G, AdvACT and CMB S4. This will provide constraints on galaxy formation and feedback models.

Exploring undergraduates' understanding of photosynthesis using diagnostic question clusters.

PubMed

Parker, Joyce M; Anderson, Charles W; Heidemann, Merle; Merrill, John; Merritt, Brett; Richmond, Gail; Urban-Lurain, Mark

2012-01-01

We present a diagnostic question cluster (DQC) that assesses undergraduates' thinking about photosynthesis. This assessment tool is not designed to identify individual misconceptions. Rather, it is focused on students' abilities to apply basic concepts about photosynthesis by reasoning with a coordinated set of practices based on a few scientific principles: conservation of matter, conservation of energy, and the hierarchical nature of biological systems. Data on students' responses to the cluster items and uses of some of the questions in multiple-choice, multiple-true/false, and essay formats are compared. A cross-over study indicates that the multiple-true/false format shows promise as a machine-gradable format that identifies students who have a mixture of accurate and inaccurate ideas. In addition, interviews with students about their choices on three multiple-choice questions reveal the fragility of students' understanding. Collectively, the data show that many undergraduates lack both a basic understanding of the role of photosynthesis in plant metabolism and the ability to reason with scientific principles when learning new content. Implications for instruction are discussed.

Exploring Undergraduates' Understanding of Photosynthesis Using Diagnostic Question Clusters

PubMed Central

Parker, Joyce M.; Anderson, Charles W.; Heidemann, Merle; Merrill, John; Merritt, Brett; Richmond, Gail; Urban-Lurain, Mark

2012-01-01

We present a diagnostic question cluster (DQC) that assesses undergraduates' thinking about photosynthesis. This assessment tool is not designed to identify individual misconceptions. Rather, it is focused on students' abilities to apply basic concepts about photosynthesis by reasoning with a coordinated set of practices based on a few scientific principles: conservation of matter, conservation of energy, and the hierarchical nature of biological systems. Data on students' responses to the cluster items and uses of some of the questions in multiple-choice, multiple-true/false, and essay formats are compared. A cross-over study indicates that the multiple-true/false format shows promise as a machine-gradable format that identifies students who have a mixture of accurate and inaccurate ideas. In addition, interviews with students about their choices on three multiple-choice questions reveal the fragility of students' understanding. Collectively, the data show that many undergraduates lack both a basic understanding of the role of photosynthesis in plant metabolism and the ability to reason with scientific principles when learning new content. Implications for instruction are discussed. PMID:22383617

Uncertainties in the cluster-cluster correlation function

NASA Astrophysics Data System (ADS)

Ling, E. N.; Frenk, C. S.; Barrow, J. D.

1986-12-01

The bootstrap resampling technique is applied to estimate sampling errors and significance levels of the two-point correlation functions determined for a subset of the CfA redshift survey of galaxies and a redshift sample of 104 Abell clusters. The angular correlation function for a sample of 1664 Abell clusters is also calculated. The standard errors in xi(r) for the Abell data are found to be considerably larger than quoted 'Poisson errors'. The best estimate for the ratio of the correlation length of Abell clusters (richness class R greater than or equal to 1, distance class D less than or equal to 4) to that of CfA galaxies is 4.2 + 1.4 or - 1.0 (68 percentile error). The enhancement of cluster clustering over galaxy clustering is statistically significant in the presence of resampling errors. The uncertainties found do not include the effects of possible systematic biases in the galaxy and cluster catalogs and could be regarded as lower bounds on the true uncertainty range.

Reconstructing galaxy histories from globular clusters.

PubMed

West, Michael J; Côté, Patrick; Marzke, Ronald O; Jordán, Andrés

2004-01-01

Nearly a century after the true nature of galaxies as distant 'island universes' was established, their origin and evolution remain great unsolved problems of modern astrophysics. One of the most promising ways to investigate galaxy formation is to study the ubiquitous globular star clusters that surround most galaxies. Globular clusters are compact groups of up to a few million stars. They generally formed early in the history of the Universe, but have survived the interactions and mergers that alter substantially their parent galaxies. Recent advances in our understanding of the globular cluster systems of the Milky Way and other galaxies point to a complex picture of galaxy genesis driven by cannibalism, collisions, bursts of star formation and other tumultuous events.

Symptoms in Response to Controlled Diesel Exhaust More Closely Reflect Exposure Perception Than True Exposure

PubMed Central

Carlsten, Chris; Oron, Assaf P.; Curtiss, Heidi; Jarvis, Sara; Daniell, William; Kaufman, Joel D.

2013-01-01

Background Diesel exhaust (DE) exposures are very common, yet exposure-related symptoms haven’t been rigorously examined. Objective Describe symptomatic responses to freshly generated and diluted DE and filtered air (FA) in a controlled human exposure setting; assess whether such responses are altered by perception of exposure. Methods 43 subjects participated within three double-blind crossover experiments to order-randomized DE exposure levels (FA and DE calibrated at 100 and/or 200 micrograms/m3 particulate matter of diameter less than 2.5 microns), and completed questionnaires regarding symptoms and dose perception. Results For a given symptom cluster, the majority of those exposed to moderate concentrations of diesel exhaust do not report such symptoms. The most commonly reported symptom cluster was of the nose (29%). Blinding to exposure is generally effective. Perceived exposure, rather than true exposure, is the dominant modifier of symptom reporting. Conclusion Controlled human exposure to moderate-dose diesel exhaust is associated with a range of mild symptoms, though the majority of individuals will not experience any given symptom. Blinding to DE exposure is generally effective. Perceived DE exposure, rather than true DE exposure, is the dominant modifier of symptom reporting. PMID:24358296

Improving cluster-based missing value estimation of DNA microarray data.

PubMed

Brás, Lígia P; Menezes, José C

2007-06-01

We present a modification of the weighted K-nearest neighbours imputation method (KNNimpute) for missing values (MVs) estimation in microarray data based on the reuse of estimated data. The method was called iterative KNN imputation (IKNNimpute) as the estimation is performed iteratively using the recently estimated values. The estimation efficiency of IKNNimpute was assessed under different conditions (data type, fraction and structure of missing data) by the normalized root mean squared error (NRMSE) and the correlation coefficients between estimated and true values, and compared with that of other cluster-based estimation methods (KNNimpute and sequential KNN). We further investigated the influence of imputation on the detection of differentially expressed genes using SAM by examining the differentially expressed genes that are lost after MV estimation. The performance measures give consistent results, indicating that the iterative procedure of IKNNimpute can enhance the prediction ability of cluster-based methods in the presence of high missing rates, in non-time series experiments and in data sets comprising both time series and non-time series data, because the information of the genes having MVs is used more efficiently and the iterative procedure allows refining the MV estimates. More importantly, IKNN has a smaller detrimental effect on the detection of differentially expressed genes.

Bootstrap-based methods for estimating standard errors in Cox's regression analyses of clustered event times.

PubMed

Xiao, Yongling; Abrahamowicz, Michal

2010-03-30

We propose two bootstrap-based methods to correct the standard errors (SEs) from Cox's model for within-cluster correlation of right-censored event times. The cluster-bootstrap method resamples, with replacement, only the clusters, whereas the two-step bootstrap method resamples (i) the clusters, and (ii) individuals within each selected cluster, with replacement. In simulations, we evaluate both methods and compare them with the existing robust variance estimator and the shared gamma frailty model, which are available in statistical software packages. We simulate clustered event time data, with latent cluster-level random effects, which are ignored in the conventional Cox's model. For cluster-level covariates, both proposed bootstrap methods yield accurate SEs, and type I error rates, and acceptable coverage rates, regardless of the true random effects distribution, and avoid serious variance under-estimation by conventional Cox-based standard errors. However, the two-step bootstrap method over-estimates the variance for individual-level covariates. We also apply the proposed bootstrap methods to obtain confidence bands around flexible estimates of time-dependent effects in a real-life analysis of cluster event times.

Predicting radiologists' true and false positive decisions in reading mammograms by using gaze parameters and image-based features

NASA Astrophysics Data System (ADS)

Gandomkar, Ziba; Tay, Kevin; Ryder, Will; Brennan, Patrick C.; Mello-Thoms, Claudia

2016-03-01

Radiologists' gaze-related parameters combined with image-based features were utilized to classify suspicious mammographic areas ultimately scored as True Positives (TP) and False Positives (FP). Eight breast radiologists read 120 two-view digital mammograms of which 59 had biopsy proven cancer. Eye tracking data was collected and nearby fixations were clustered together. Suspicious areas on mammograms were independently identified based on thresholding an intensity saliency map followed by automatic segmentation and pruning steps. For each radiologist reported area, radiologist's fixation clusters in the area, as well as neighboring suspicious areas within 2.5° of the center of fixation, were found. A 45-dimensional feature vector containing gaze parameters of the corresponding cluster along with image-based characteristics was constructed. Gaze parameters included total number of fixations in the cluster, dwell time, time to hit the cluster for the first time, maximum number of consecutive fixations, and saccade magnitude of the first fixation in the cluster. Image-based features consisted of intensity, shape, and texture descriptors extracted from the region around the suspicious area, its surrounding tissue, and the entire breast. For each radiologist, a userspecific Support Vector Machine (SVM) model was built to classify the reported areas as TPs or FPs. Leave-one-out cross validation was utilized to avoid over-fitting. A feature selection step was embedded in the SVM training procedure by allowing radial basis function kernels to have 45 scaling factors. The proposed method was compared with the radiologists' performance using the jackknife alternative free-response receiver operating characteristic (JAFROC). The JAFROC figure of merit increased significantly for six radiologists.

Screening and expression of selected taxonomically conserved and unique hypothetical proteins in Burkholderia pseudomallei K96243

NASA Astrophysics Data System (ADS)

Akhir, Nor Azurah Mat; Nadzirin, Nurul; Mohamed, Rahmah; Firdaus-Raih, Mohd

2015-09-01

Hypothetical proteins of bacterial pathogens represent a large numbers of novel biological mechanisms which could belong to essential pathways in the bacteria. They lack functional characterizations mainly due to the inability of sequence homology based methods to detect functional relationships in the absence of detectable sequence similarity. The dataset derived from this study showed 550 candidates conserved in genomes that has pathogenicity information and only present in the Burkholderiales order. The dataset has been narrowed down to taxonomic clusters. Ten proteins were selected for ORF amplification, seven of them were successfully amplified, and only four proteins were successfully expressed. These proteins will be great candidates in determining the true function via structural biology.

Inferring Phylogenetic Relationships of Indian Citron (Citrus medica L.) based on rbcL and matK Sequences of Chloroplast DNA.

PubMed

Uchoi, Ajit; Malik, Surendra Kumar; Choudhary, Ravish; Kumar, Susheel; Rohini, M R; Pal, Digvender; Ercisli, Sezai; Chaudhury, Rekha

2016-06-01

Phylogenetic relationships of Indian Citron (Citrus medica L.) with other important Citrus species have been inferred through sequence analyses of rbcL and matK gene region of chloroplast DNA. The study was based on 23 accessions of Citrus genotypes representing 15 taxa of Indian Citrus, collected from wild, semi-wild, and domesticated stocks. The phylogeny was inferred using the maximum parsimony (MP) and neighbor-joining (NJ) methods. Both MP and NJ trees separated all the 23 accessions of Citrus into five distinct clusters. The chloroplast DNA (cpDNA) analysis based on rbcL and matK sequence data carried out in Indian taxa of Citrus was useful in differentiating all the true species and species/varieties of probable hybrid origin in distinct clusters or groups. Sequence analysis based on rbcL and matK gene provided unambiguous identification and disposition of true species like C. maxima, C. medica, C. reticulata, and related hybrids/cultivars. The separation of C. maxima, C. medica, and C. reticulata in distinct clusters or sub-clusters supports their distinctiveness as the basic species of edible Citrus. However, the cpDNA sequence analysis of rbcL and matK gene could not find any clear cut differentiation between subgenera Citrus and Papeda as proposed in Swingle's system of classification.

A spatial scan statistic for multiple clusters.

PubMed

Li, Xiao-Zhou; Wang, Jin-Feng; Yang, Wei-Zhong; Li, Zhong-Jie; Lai, Sheng-Jie

2011-10-01

Spatial scan statistics are commonly used for geographical disease surveillance and cluster detection. While there are multiple clusters coexisting in the study area, they become difficult to detect because of clusters' shadowing effect to each other. The recently proposed sequential method showed its better power for detecting the second weaker cluster, but did not improve the ability of detecting the first stronger cluster which is more important than the second one. We propose a new extension of the spatial scan statistic which could be used to detect multiple clusters. Through constructing two or more clusters in the alternative hypothesis, our proposed method accounts for other coexisting clusters in the detecting and evaluating process. The performance of the proposed method is compared to the sequential method through an intensive simulation study, in which our proposed method shows better power in terms of both rejecting the null hypothesis and accurately detecting the coexisting clusters. In the real study of hand-foot-mouth disease data in Pingdu city, a true cluster town is successfully detected by our proposed method, which cannot be evaluated to be statistically significant by the standard method due to another cluster's shadowing effect. Copyright © 2011 Elsevier Inc. All rights reserved.

Particle-hole symmetry in many-body theories of electron correlation

NASA Astrophysics Data System (ADS)

Kats, Daniel; Usvyat, Denis; Manby, Frederick R.

2018-06-01

Second-quantised creation and annihilation operators for fermionic particles anticommute, but the same is true for the creation and annihilation operators for holes. This introduces a symmetry into the quantum theory of fermions that is absent for bosons. In ab initio electronic structure theory, it is common to classify methods by the number of electrons for which the method returns exact results: for example Hartree-Fock theory is exact for one-electron systems, whereas coupled-cluster theory with single and double excitations is exact for two-electron systems. Here, we discuss the generalisation: methods based on approximate wavefunctions that are exact for n-particle systems are also exact for n-hole systems. Novel electron correlation methods that attempt to improve on the coupled-cluster framework sometimes retain this property, and sometimes lose it. Here, we argue for retaining particle-hole symmetry as a desirable design criterion of approximate electron correlation methods. Dispensing with it might lead to loss of n-representability of density matrices, and this in turn can lead to spurious long-range behaviour in the correlation energy.

A method for analyzing clustered interval-censored data based on Cox's model.

PubMed

Kor, Chew-Teng; Cheng, Kuang-Fu; Chen, Yi-Hau

2013-02-28

Methods for analyzing interval-censored data are well established. Unfortunately, these methods are inappropriate for the studies with correlated data. In this paper, we focus on developing a method for analyzing clustered interval-censored data. Our method is based on Cox's proportional hazard model with piecewise-constant baseline hazard function. The correlation structure of the data can be modeled by using Clayton's copula or independence model with proper adjustment in the covariance estimation. We establish estimating equations for the regression parameters and baseline hazards (and a parameter in copula) simultaneously. Simulation results confirm that the point estimators follow a multivariate normal distribution, and our proposed variance estimations are reliable. In particular, we found that the approach with independence model worked well even when the true correlation model was derived from Clayton's copula. We applied our method to a family-based cohort study of pandemic H1N1 influenza in Taiwan during 2009-2010. Using the proposed method, we investigate the impact of vaccination and family contacts on the incidence of pH1N1 influenza. Copyright © 2012 John Wiley & Sons, Ltd.

Cyclic nocturnal awakening: a warning sign of a cluster bout.

PubMed

Martins, Isabel Pavão

2015-04-01

Cluster headache is an excruciating unilateral headache with autonomic symptoms whose periodic nocturnal activity, which interrupts sleep, has been attributed to a hypothalamic generator. We describe a patient with a longstanding episodic cluster headache who experienced, on two occasions, a period of nocturnal awakenings without pain or autonomic symptoms, lasting one week before the onset of a cluster bout. Awakenings occurred twice/night at the same hours of impending cluster attacks and had no apparent trigger, being unusual for this patient who had no previous sleep disturbances. Neurological examination and brain imaging were normal. This case documents two new aspects of cluster headache. It suggests that repeated nocturnal awakenings can be a warning sign of an impending cluster period, a finding that may have therapeutic implications, and also that hypothalamic activation may begin several days before trigemino-autonomic symptoms, thus behaving as a true bout generator. © International Headache Society 2014 Reprints and permissions: sagepub.co.uk/journalsPermissions.nav.

A transmission electron microscopy and X-ray photoelectron spectroscopy study of annealing induced γ-phase nucleation, clustering, and interfacial dynamics in reactively sputtered amorphous alumina thin films

NASA Astrophysics Data System (ADS)

Kumar, A. K. Nanda; Prasanna, S.; Subramanian, B.; Jayakumar, S.; Rao, G. Mohan

2015-03-01

Pure α-Al2O3 exhibits a very high degree of thermodynamical stability among all metal oxides and forms an inert oxide scale in a range of structural alloys at high temperatures. We report that amorphous Al2O3 thin films sputter deposited over crystalline Si instead show a surprisingly active interface. On annealing, crystallization begins with nuclei of a phase closely resembling γ-Alumina forming almost randomly in an amorphous matrix, and with increasing frequency near the substrate/film interface. This nucleation is marked by the signature appearance of sharp (400) and (440) reflections and the formation of a diffuse diffraction halo with an outer maximal radius of ≈0.23 nm enveloping the direct beam. The microstructure then evolves by a cluster-coalescence growth mechanism suggestive of swift nucleation and sluggish diffusional kinetics, while locally the Al ions redistribute slowly from chemisorbed and tetrahedral sites to higher anion coordinated sites. Chemical state plots constructed from XPS data and simple calculations of the diffraction patterns from hypothetically distorted lattices suggest that the true origins of the diffuse diffraction halo are probably related to a complex change in the electronic structure spurred by the a-γ transformation rather than pure structural disorder. Concurrent to crystallization within the film, a substantially thick interfacial reaction zone also builds up at the film/substrate interface with the excess Al acting as a cationic source.

VarBin, a novel method for classifying true and false positive variants in NGS data

PubMed Central

2013-01-01

Background Variant discovery for rare genetic diseases using Illumina genome or exome sequencing involves screening of up to millions of variants to find only the one or few causative variant(s). Sequencing or alignment errors create "false positive" variants, which are often retained in the variant screening process. Methods to remove false positive variants often retain many false positive variants. This report presents VarBin, a method to prioritize variants based on a false positive variant likelihood prediction. Methods VarBin uses the Genome Analysis Toolkit variant calling software to calculate the variant-to-wild type genotype likelihood ratio at each variant change and position divided by read depth. The resulting Phred-scaled, likelihood-ratio by depth (PLRD) was used to segregate variants into 4 Bins with Bin 1 variants most likely true and Bin 4 most likely false positive. PLRD values were calculated for a proband of interest and 41 additional Illumina HiSeq, exome and whole genome samples (proband's family or unrelated samples). At variant sites without apparent sequencing or alignment error, wild type/non-variant calls cluster near -3 PLRD and variant calls typically cluster above 10 PLRD. Sites with systematic variant calling problems (evident by variant quality scores and biases as well as displayed on the iGV viewer) tend to have higher and more variable wild type/non-variant PLRD values. Depending on the separation of a proband's variant PLRD value from the cluster of wild type/non-variant PLRD values for background samples at the same variant change and position, the VarBin method's classification is assigned to each proband variant (Bin 1 to Bin 4). Results To assess VarBin performance, Sanger sequencing was performed on 98 variants in the proband and background samples. True variants were confirmed in 97% of Bin 1 variants, 30% of Bin 2, and 0% of Bin 3/Bin 4. Conclusions These data indicate that VarBin correctly classifies the majority of true variants as Bin 1 and Bin 3/4 contained only false positive variants. The "uncertain" Bin 2 contained both true and false positive variants. Future work will further differentiate the variants in Bin 2. PMID:24266885

A Bayesian, generalized frailty model for comet assays.

PubMed

Ghebretinsae, Aklilu Habteab; Faes, Christel; Molenberghs, Geert; De Boeck, Marlies; Geys, Helena

2013-05-01

This paper proposes a flexible modeling approach for so-called comet assay data regularly encountered in preclinical research. While such data consist of non-Gaussian outcomes in a multilevel hierarchical structure, traditional analyses typically completely or partly ignore this hierarchical nature by summarizing measurements within a cluster. Non-Gaussian outcomes are often modeled using exponential family models. This is true not only for binary and count data, but also for, example, time-to-event outcomes. Two important reasons for extending this family are for (1) the possible occurrence of overdispersion, meaning that the variability in the data may not be adequately described by the models, which often exhibit a prescribed mean-variance link, and (2) the accommodation of a hierarchical structure in the data, owing to clustering in the data. The first issue is dealt with through so-called overdispersion models. Clustering is often accommodated through the inclusion of random subject-specific effects. Though not always, one conventionally assumes such random effects to be normally distributed. In the case of time-to-event data, one encounters, for example, the gamma frailty model (Duchateau and Janssen, 2007 ). While both of these issues may occur simultaneously, models combining both are uncommon. Molenberghs et al. ( 2010 ) proposed a broad class of generalized linear models accommodating overdispersion and clustering through two separate sets of random effects. Here, we use this method to model data from a comet assay with a three-level hierarchical structure. Although a conjugate gamma random effect is used for the overdispersion random effect, both gamma and normal random effects are considered for the hierarchical random effect. Apart from model formulation, we place emphasis on Bayesian estimation. Our proposed method has an upper hand over the traditional analysis in that it (1) uses the appropriate distribution stipulated in the literature; (2) deals with the complete hierarchical nature; and (3) uses all information instead of summary measures. The fit of the model to the comet assay is compared against the background of more conventional model fits. Results indicate the toxicity of 1,2-dimethylhydrazine dihydrochloride at different dose levels (low, medium, and high).

Imputation of a true endpoint from a surrogate: application to a cluster randomized controlled trial with partial information on the true endpoint.

PubMed

Nixon, Richard M; Duffy, Stephen W; Fender, Guy R K

2003-09-24

The Anglia Menorrhagia Education Study (AMES) is a randomized controlled trial testing the effectiveness of an education package applied to general practices. Binary data are available from two sources; general practitioner reported referrals to hospital, and referrals to hospital determined by independent audit of the general practices. The former may be regarded as a surrogate for the latter, which is regarded as the true endpoint. Data are only available for the true end point on a sub set of the practices, but there are surrogate data for almost all of the audited practices and for most of the remaining practices. The aim of this paper was to estimate the treatment effect using data from every practice in the study. Where the true endpoint was not available, it was estimated by three approaches, a regression method, multiple imputation and a full likelihood model. Including the surrogate data in the analysis yielded an estimate of the treatment effect which was more precise than an estimate gained from using the true end point data alone. The full likelihood method provides a new imputation tool at the disposal of trials with surrogate data.

Two Fe-S clusters catalyse sulfur insertion by Radical-SAM methylthiotransferases

PubMed Central

Forouhar, Farhad; Arragain, Simon; Atta, Mohamed; Gambarelli, Serge; Mouesca, Jean-Marie; Hussain, Munif; Xiao, Rong; Kieffer-Jaquinod, Sylvie; Seetharaman, Jayaraman; Acton, Thomas B.; Montelione, Gaetano T.

2014-01-01

How living organisms create carbon-sulfur bonds during biosynthesis of critical sulphur-containing compounds is still poorly understood. The methylthiotransferases MiaB and RimO catalyze sulfur insertion into tRNAs and ribosomal protein S12, respectively. Both belong to a sub-group of Radical-SAM enzymes that bear two [4Fe-4S] clusters. One cluster binds S-Adenosylmethionine and generates an Ado• radical via a well- established mechanism. However, the precise role of the second cluster is unclear. For some sulfur-inserting Radical-SAM enzymes, this cluster has been proposed to act as a sacrificial source of sulfur for the reaction. In this paper, we report parallel enzymological, spectroscopic and crystallographic investigations of RimO and MiaB, which provide the first evidence that these enzymes are true catalysts and support a new sulfation mechanism involving activation of an exogenous sulfur co-substrate at an exchangeable coordination site on the second cluster, which remains intact during the reaction. PMID:23542644

Examination of evidence for collinear cluster tri-partition

NASA Astrophysics Data System (ADS)

Pyatkov, Yu. V.; Kamanin, D. V.; Alexandrov, A. A.; Alexandrova, I. A.; Goryainova, Z. I.; Malaza, V.; Mkaza, N.; Kuznetsova, E. A.; Strekalovsky, A. O.; Strekalovsky, O. V.; Zhuchko, V. E.

2017-12-01

Background: In a series of experiments at different time-of-flight spectrometers of heavy ions we have observed manifestations of a new at least ternary decay channel of low excited heavy nuclei. Due to specific features of the effect, it was called collinear cluster tri-partition (CCT). The obtained experimental results have initiated a number of theoretical articles dedicated to different aspects of the CCT. Special attention was paid to kinematics constraints and stability of collinearity. Purpose: To compare theoretical predictions with our experimental data, only partially published so far. To develop the model of one of the most populated CCT modes that gives rise to the so-called "Ni-bump." Method: The fission events under analysis form regular two-dimensional linear structures in the mass correlation distributions of the fission fragments. The structures were revealed both at a highly statistically reliable level but on the background substrate, and at the low statistics in almost noiseless distribution. The structures are bounded by the known magic fragments and were reproduced at different spectrometers. All this provides high reliability of our experimental findings. The model of the CCT proposed here is based on theoretical results, published recently, and the detailed analysis of all available experimental data. Results: Under our model, the CCT mode giving rise to the Ni bump occurs as a two-stage breakup of the initial three body chain like the nuclear configuration with an elongated central cluster. After the first scission at the touching point with one of the side clusters, the predominantly heavier one, the deformation energy of the central cluster allows the emission of up to four neutrons flying apart isotropically. The heavy side cluster and a dinuclear system, consisting of the light side cluster and the central one, relaxed to a less elongated shape, are accelerated in the mutual Coulomb field. The "tip" of the dinuclear system at the moment of its rupture faces the heavy fragment or the opposite direction due to a single turn of the system around its center of gravity. Conclusions: Additional experimental information regarding the energies of the CCT partners and the proposed model of the process respond to criticisms concerning the kinematic constraints and the stability of collinearity in the CCT. The octupole deformed system formed after the first scission is oriented along the fission axis, and its rupture occurs predominantly after the full acceleration. Noncollinear true ternary fission and far asymmetric binary fission, observed earlier, appear to be the special cases of the decay of the prescission configuration leading to the CCT. Detection of the Ni-7268 fission fragments with a kinetic energy E <25 MeV at the mass-separator Lohengrin is proposed for an independent experimental verification of the CCT.

Porcine Tissue-Specific Regulatory Networks Derived from Meta-Analysis of the Transcriptome

PubMed Central

Pérez-Montarelo, Dafne; Hudson, Nicholas J.; Fernández, Ana I.; Ramayo-Caldas, Yuliaxis; Dalrymple, Brian P.; Reverter, Antonio

2012-01-01

The processes that drive tissue identity and differentiation remain unclear for most tissue types. So are the gene networks and transcription factors (TF) responsible for the differential structure and function of each particular tissue, and this is particularly true for non model species with incomplete genomic resources. To better understand the regulation of genes responsible for tissue identity in pigs, we have inferred regulatory networks from a meta-analysis of 20 gene expression studies spanning 480 Porcine Affymetrix chips for 134 experimental conditions on 27 distinct tissues. We developed a mixed-model normalization approach with a covariance structure that accommodated the disparity in the origin of the individual studies, and obtained the normalized expression of 12,320 genes across the 27 tissues. Using this resource, we constructed a network, based on the co-expression patterns of 1,072 TF and 1,232 tissue specific genes. The resulting network is consistent with the known biology of tissue development. Within the network, genes clustered by tissue and tissues clustered by site of embryonic origin. These clusters were significantly enriched for genes annotated in key relevant biological processes and confirm gene functions and interactions from the literature. We implemented a Regulatory Impact Factor (RIF) metric to identify the key regulators in skeletal muscle and tissues from the central nervous systems. The normalization of the meta-analysis, the inference of the gene co-expression network and the RIF metric, operated synergistically towards a successful search for tissue-specific regulators. Novel among these findings are evidence suggesting a novel key role of ERCC3 as a muscle regulator. Together, our results recapitulate the known biology behind tissue specificity and provide new valuable insights in a less studied but valuable model species. PMID:23049964

Inference on cancer screening exam accuracy using population-level administrative data.

PubMed

Jiang, H; Brown, P E; Walter, S D

2016-01-15

This paper develops a model for cancer screening and cancer incidence data, accommodating the partially unobserved disease status, clustered data structures, general covariate effects, and dependence between exams. The true unobserved cancer and detection status of screening participants are treated as latent variables, and a Markov Chain Monte Carlo algorithm is used to estimate the Bayesian posterior distributions of the diagnostic error rates and disease prevalence. We show how the Bayesian approach can be used to draw inferences about screening exam properties and disease prevalence while allowing for the possibility of conditional dependence between two exams. The techniques are applied to the estimation of the diagnostic accuracy of mammography and clinical breast examination using data from the Ontario Breast Screening Program in Canada. Copyright © 2015 John Wiley & Sons, Ltd.

A generalized analysis of hydrophobic and loop clusters within globular protein sequences

PubMed Central

Eudes, Richard; Le Tuan, Khanh; Delettré, Jean; Mornon, Jean-Paul; Callebaut, Isabelle

2007-01-01

Background Hydrophobic Cluster Analysis (HCA) is an efficient way to compare highly divergent sequences through the implicit secondary structure information directly derived from hydrophobic clusters. However, its efficiency and application are currently limited by the need of user expertise. In order to help the analysis of HCA plots, we report here the structural preferences of hydrophobic cluster species, which are frequently encountered in globular domains of proteins. These species are characterized only by their hydrophobic/non-hydrophobic dichotomy. This analysis has been extended to loop-forming clusters, using an appropriate loop alphabet. Results The structural behavior of hydrophobic cluster species, which are typical of protein globular domains, was investigated within banks of experimental structures, considered at different levels of sequence redundancy. The 294 more frequent hydrophobic cluster species were analyzed with regard to their association with the different secondary structures (frequencies of association with secondary structures and secondary structure propensities). Hydrophobic cluster species are predominantly associated with regular secondary structures, and a large part (60 %) reveals preferences for α-helices or β-strands. Moreover, the analysis of the hydrophobic cluster amino acid composition generally allows for finer prediction of the regular secondary structure associated with the considered cluster within a cluster species. We also investigated the behavior of loop forming clusters, using a "PGDNS" alphabet. These loop clusters do not overlap with hydrophobic clusters and are highly associated with coils. Finally, the structural information contained in the hydrophobic structural words, as deduced from experimental structures, was compared to the PSI-PRED predictions, revealing that β-strands and especially α-helices are generally over-predicted within the limits of typical β and α hydrophobic clusters. Conclusion The dictionary of hydrophobic clusters described here can help the HCA user to interpret and compare the HCA plots of globular protein sequences, as well as provides an original fundamental insight into the structural bricks of protein folds. Moreover, the novel loop cluster analysis brings additional information for secondary structure prediction on the whole sequence through a generalized cluster analysis (GCA), and not only on regular secondary structures. Such information lays the foundations for developing a new and original tool for secondary structure prediction. PMID:17210072

Clusterization in Ternary Fission

NASA Astrophysics Data System (ADS)

Kamanin, D. V.; Pyatkov, Y. V.

This lecture notes are devoted to the new kind of ternary decay of low excited heavy nuclei called by us "collinear cluster tri-partition" (CCT) due to the features of the effect observed, namely, decay partners fly away almost collinearly and at least one of them has magic nucleon composition. At the early stage of our work the process of "true ternary fission" (fission of the nucleus into three fragments of comparable masses) was considered to be undiscovered for low excited heavy nuclei. Another possible prototype—three body cluster radioactivity—was also unknown. The most close to the CCT phenomenon, at least cinematically, stands so called "polar emission", but only very light ions (up to isotopes of Be) were observed so far.

Jungle Computing: Distributed Supercomputing Beyond Clusters, Grids, and Clouds

NASA Astrophysics Data System (ADS)

Seinstra, Frank J.; Maassen, Jason; van Nieuwpoort, Rob V.; Drost, Niels; van Kessel, Timo; van Werkhoven, Ben; Urbani, Jacopo; Jacobs, Ceriel; Kielmann, Thilo; Bal, Henri E.

In recent years, the application of high-performance and distributed computing in scientific practice has become increasingly wide spread. Among the most widely available platforms to scientists are clusters, grids, and cloud systems. Such infrastructures currently are undergoing revolutionary change due to the integration of many-core technologies, providing orders-of-magnitude speed improvements for selected compute kernels. With high-performance and distributed computing systems thus becoming more heterogeneous and hierarchical, programming complexity is vastly increased. Further complexities arise because urgent desire for scalability and issues including data distribution, software heterogeneity, and ad hoc hardware availability commonly force scientists into simultaneous use of multiple platforms (e.g., clusters, grids, and clouds used concurrently). A true computing jungle.

Evolutionary biology: microsporidia sex--a missing link to fungi.

PubMed

Dyer, Paul S

2008-11-11

The evolutionary origins of the microsporidia, a group of intracellular eukaryotic pathogens, have been unclear. Genome analysis of a sex locus and other gene clusters has now revealed conserved synteny with zygomycete fungi, indicating that microsporidia are true fungi descended from a zygomycete ancestor.

Fast large-scale clustering of protein structures using Gauss integrals.

PubMed

Harder, Tim; Borg, Mikael; Boomsma, Wouter; Røgen, Peter; Hamelryck, Thomas

2012-02-15

Clustering protein structures is an important task in structural bioinformatics. De novo structure prediction, for example, often involves a clustering step for finding the best prediction. Other applications include assigning proteins to fold families and analyzing molecular dynamics trajectories. We present Pleiades, a novel approach to clustering protein structures with a rigorous mathematical underpinning. The method approximates clustering based on the root mean square deviation by first mapping structures to Gauss integral vectors--which were introduced by Røgen and co-workers--and subsequently performing K-means clustering. Compared to current methods, Pleiades dramatically improves on the time needed to perform clustering, and can cluster a significantly larger number of structures, while providing state-of-the-art results. The number of low energy structures generated in a typical folding study, which is in the order of 50,000 structures, can be clustered within seconds to minutes.

Diffuse radio emission in the complex merging galaxy cluster Abell2069

NASA Astrophysics Data System (ADS)

Drabent, A.; Hoeft, M.; Pizzo, R. F.; Bonafede, A.; van Weeren, R. J.; Klein, U.

2015-03-01

Context. Galaxy clusters with signs of a recent merger in many cases show extended diffuse radio features. This emission originates from relativistic electrons that suffer synchrotron losses due to the intracluster magnetic field. The mechanisms of particle acceleration and the properties of the magnetic field are still poorly understood. Aims: We search for diffuse radio emission in galaxy clusters. Here, we study the complex galaxy cluster Abell 2069, for which X-ray observations indicate a recent merger. Methods: We investigate the cluster's radio continuum emission by deep Westerbork Synthesis Radio Telescope (WSRT) observations at 346 MHz and Giant Metrewave Radio Telescope (GMRT) observations at 322 MHz. Results: We find an extended diffuse radio feature roughly coinciding with the main component of the cluster. We classify this emission as a radio halo and estimate its lower limit flux density at 25 ± 9 mJy. Moreover, we find a second extended diffuse source located at the cluster's companion and estimate its flux density at 15 ± 2 mJy. We speculate that this is a small halo or a mini-halo. If true, this cluster is the first example of a double-halo in a single galaxy cluster.

Hippocampal size is related to short-term true and false memory, and right fusiform size is related to long-term true and false memory.

PubMed

Zhu, Bi; Chen, Chuansheng; Loftus, Elizabeth F; He, Qinghua; Lei, Xuemei; Dong, Qi; Lin, Chongde

2016-11-01

There is a keen interest in identifying specific brain regions that are related to individual differences in true and false memories. Previous functional neuroimaging studies showed that activities in the hippocampus, right fusiform gyrus, and parahippocampal gyrus were associated with true and false memories, but no study thus far has examined whether the structures of these brain regions are associated with short-term and long-term true and false memories. To address that question, the current study analyzed data from 205 healthy young adults, who had valid data from both structural brain imaging and a misinformation task. In the misinformation task, subjects saw the crime scenarios, received misinformation, and took memory tests about the crimes an hour later and again after 1.5 years. Results showed that bilateral hippocampal volume was associated with short-term true and false memories, whereas right fusiform gyrus volume and surface area were associated with long-term true and false memories. This study provides the first evidence for the structural neural bases of individual differences in short-term and long-term true and false memories.

Defect evolution in a Nisbnd Mosbnd Crsbnd Fe alloy subjected to high-dose Kr ion irradiation at elevated temperature

NASA Astrophysics Data System (ADS)

de los Reyes, Massey; Voskoboinikov, Roman; Kirk, Marquis A.; Huang, Hefei; Lumpkin, Greg; Bhattacharyya, Dhriti

2016-06-01

A candidate Nisbnd Mosbnd Crsbnd Fe alloy (GH3535) for application as a structural material in a molten salt nuclear reactor was irradiated with 1 MeV Kr2+ ions (723 K, max dose of 100 dpa) at the IVEM-Tandem facility. The evolution of defects like dislocation loops and vacancy- and self-interstitial clusters was examined in-situ. For obtaining a deeper insight into the true nature of these defects, the irradiated sample was further analysed under a TEM post-facto. The results show that there is a range of different types of defects formed under irradiation. Interaction of radiation defects with each other and with pre-existing defects, e.g., linear dislocations, leads to the formation of complex microstructures. Molecular dynamics simulations used to obtain a greater understanding of these defect transformations showed that the interaction between linear dislocations and radiation induced dislocation loops could form faulted structures that explain the fringed contrast of these defects observed in TEM.

Cluster structures influenced by interaction with a surface.

PubMed

Witt, Christopher; Dieterich, Johannes M; Hartke, Bernd

2018-05-30

Clusters on surfaces are vitally important for nanotechnological applications. Clearly, cluster-surface interactions heavily influence the preferred cluster structures, compared to clusters in vacuum. Nevertheless, systematic explorations and an in-depth understanding of these interactions and how they determine the cluster structures are still lacking. Here we present an extension of our well-established non-deterministic global optimization package OGOLEM from isolated clusters to clusters on surfaces. Applying this approach to intentionally simple Lennard-Jones test systems, we produce a first systematic exploration that relates changes in cluster-surface interactions to resulting changes in adsorbed cluster structures.

Galaxy clusters in the context of superfluid dark matter

NASA Astrophysics Data System (ADS)

Hodson, Alistair O.; Zhao, Hongsheng; Khoury, Justin; Famaey, Benoit

2017-11-01

Context. The mass discrepancy in the Universe has not been solved by the cold dark matter (CDM) or the modified Newtonian dynamics (MOND) paradigms so far. The problems and solutions of either scenario are mutually exclusive on large and small scales. It has recently been proposed, by assuming that dark matter is a superfluid, that MOND-like effects can be achieved on small scales whilst preserving the success of ΛCDM on large scales. Detailed models within this "superfluid dark matter" (SfDM) paradigm are yet to be constructed. Aims: Here, we aim to provide the first set of spherical models of galaxy clusters in the context of SfDM. We aim to determine whether the superfluid formulation is indeed sufficient to explain the mass discrepancy in galaxy clusters. Methods: The SfDM model is defined by two parameters. Λ can be thought of as a mass scale in the Lagrangian of the scalar field that effectively describes the phonons, and it acts as a coupling constant between the phonons and baryons. m is the mass of the DM particles. Based on these parameters, we outline the theoretical structure of the superfluid core and the surrounding "normal-phase" dark halo of quasi-particles. The latter are thought to encompass the largest part of galaxy clusters. Here, we set the SfDM transition at the radius where the density and pressure of the superfluid and normal phase coincide, neglecting the effect of phonons in the superfluid core. We then apply the formalism to a sample of galaxy clusters, and directly compare the SfDM predicted mass profiles to data. Results: We find that the superfluid formulation can reproduce the X-ray dynamical mass profile of clusters reasonably well, but with a slight under-prediction of the gravity in the central regions. This might be partly related to our neglecting of the effect of phonons in these regions. Two normal-phase halo profiles are tested, and it is found that clusters are better defined by a normal-phase halo resembling an Navarro-Frenk-White-like structure than an isothermal profile. Conclusions: In this first exploratory work on the topic, we conclude that depending on the amount of baryons present in the central galaxy and on the actual effect of phonons in the inner regions, this superfluid formulation could be successful in describing galaxy clusters. In the future, our model could be made more realistic by exploring non-sphericity and a more realistic SfDM to normal phase transition. The main result of this study is an estimate of the order of magnitude of the theory parameters for the superfluid formalism to be reasonably consistent with clusters. These values will have to be compared to the true values needed in galaxies.

Subspace K-means clustering.

PubMed

Timmerman, Marieke E; Ceulemans, Eva; De Roover, Kim; Van Leeuwen, Karla

2013-12-01

To achieve an insightful clustering of multivariate data, we propose subspace K-means. Its central idea is to model the centroids and cluster residuals in reduced spaces, which allows for dealing with a wide range of cluster types and yields rich interpretations of the clusters. We review the existing related clustering methods, including deterministic, stochastic, and unsupervised learning approaches. To evaluate subspace K-means, we performed a comparative simulation study, in which we manipulated the overlap of subspaces, the between-cluster variance, and the error variance. The study shows that the subspace K-means algorithm is sensitive to local minima but that the problem can be reasonably dealt with by using partitions of various cluster procedures as a starting point for the algorithm. Subspace K-means performs very well in recovering the true clustering across all conditions considered and appears to be superior to its competitor methods: K-means, reduced K-means, factorial K-means, mixtures of factor analyzers (MFA), and MCLUST. The best competitor method, MFA, showed a performance similar to that of subspace K-means in easy conditions but deteriorated in more difficult ones. Using data from a study on parental behavior, we show that subspace K-means analysis provides a rich insight into the cluster characteristics, in terms of both the relative positions of the clusters (via the centroids) and the shape of the clusters (via the within-cluster residuals).

Insight into acid-base nucleation experiments by comparison of the chemical composition of positive, negative, and neutral clusters.

PubMed

Bianchi, Federico; Praplan, Arnaud P; Sarnela, Nina; Dommen, Josef; Kürten, Andreas; Ortega, Ismael K; Schobesberger, Siegfried; Junninen, Heikki; Simon, Mario; Tröstl, Jasmin; Jokinen, Tuija; Sipilä, Mikko; Adamov, Alexey; Amorim, Antonio; Almeida, Joao; Breitenlechner, Martin; Duplissy, Jonathan; Ehrhart, Sebastian; Flagan, Richard C; Franchin, Alessandro; Hakala, Jani; Hansel, Armin; Heinritzi, Martin; Kangasluoma, Juha; Keskinen, Helmi; Kim, Jaeseok; Kirkby, Jasper; Laaksonen, Ari; Lawler, Michael J; Lehtipalo, Katrianne; Leiminger, Markus; Makhmutov, Vladimir; Mathot, Serge; Onnela, Antti; Petäjä, Tuukka; Riccobono, Francesco; Rissanen, Matti P; Rondo, Linda; Tomé, António; Virtanen, Annele; Viisanen, Yrjö; Williamson, Christina; Wimmer, Daniela; Winkler, Paul M; Ye, Penglin; Curtius, Joachim; Kulmala, Markku; Worsnop, Douglas R; Donahue, Neil M; Baltensperger, Urs

2014-12-02

We investigated the nucleation of sulfuric acid together with two bases (ammonia and dimethylamine), at the CLOUD chamber at CERN. The chemical composition of positive, negative, and neutral clusters was studied using three Atmospheric Pressure interface-Time Of Flight (APi-TOF) mass spectrometers: two were operated in positive and negative mode to detect the chamber ions, while the third was equipped with a nitrate ion chemical ionization source allowing detection of neutral clusters. Taking into account the possible fragmentation that can happen during the charging of the ions or within the first stage of the mass spectrometer, the cluster formation proceeded via essentially one-to-one acid-base addition for all of the clusters, independent of the type of the base. For the positive clusters, the charge is carried by one excess protonated base, while for the negative clusters it is carried by a deprotonated acid; the same is true for the neutral clusters after these have been ionized. During the experiments involving sulfuric acid and dimethylamine, it was possible to study the appearance time for all the clusters (positive, negative, and neutral). It appeared that, after the formation of the clusters containing three molecules of sulfuric acid, the clusters grow at a similar speed, independent of their charge. The growth rate is then probably limited by the arrival rate of sulfuric acid or cluster-cluster collision.

Small-world bias of correlation networks: From brain to climate

NASA Astrophysics Data System (ADS)

Hlinka, Jaroslav; Hartman, David; Jajcay, Nikola; Tomeček, David; Tintěra, Jaroslav; Paluš, Milan

2017-03-01

Complex systems are commonly characterized by the properties of their graph representation. Dynamical complex systems are then typically represented by a graph of temporal dependencies between time series of state variables of their subunits. It has been shown recently that graphs constructed in this way tend to have relatively clustered structure, potentially leading to spurious detection of small-world properties even in the case of systems with no or randomly distributed true interactions. However, the strength of this bias depends heavily on a range of parameters and its relevance for real-world data has not yet been established. In this work, we assess the relevance of the bias using two examples of multivariate time series recorded in natural complex systems. The first is the time series of local brain activity as measured by functional magnetic resonance imaging in resting healthy human subjects, and the second is the time series of average monthly surface air temperature coming from a large reanalysis of climatological data over the period 1948-2012. In both cases, the clustering in the thresholded correlation graph is substantially higher compared with a realization of a density-matched random graph, while the shortest paths are relatively short, showing thus distinguishing features of small-world structure. However, comparable or even stronger small-world properties were reproduced in correlation graphs of model processes with randomly scrambled interconnections. This suggests that the small-world properties of the correlation matrices of these real-world systems indeed do not reflect genuinely the properties of the underlying interaction structure, but rather result from the inherent properties of correlation matrix.

Small-world bias of correlation networks: From brain to climate.

PubMed

Hlinka, Jaroslav; Hartman, David; Jajcay, Nikola; Tomeček, David; Tintěra, Jaroslav; Paluš, Milan

2017-03-01

Complex systems are commonly characterized by the properties of their graph representation. Dynamical complex systems are then typically represented by a graph of temporal dependencies between time series of state variables of their subunits. It has been shown recently that graphs constructed in this way tend to have relatively clustered structure, potentially leading to spurious detection of small-world properties even in the case of systems with no or randomly distributed true interactions. However, the strength of this bias depends heavily on a range of parameters and its relevance for real-world data has not yet been established. In this work, we assess the relevance of the bias using two examples of multivariate time series recorded in natural complex systems. The first is the time series of local brain activity as measured by functional magnetic resonance imaging in resting healthy human subjects, and the second is the time series of average monthly surface air temperature coming from a large reanalysis of climatological data over the period 1948-2012. In both cases, the clustering in the thresholded correlation graph is substantially higher compared with a realization of a density-matched random graph, while the shortest paths are relatively short, showing thus distinguishing features of small-world structure. However, comparable or even stronger small-world properties were reproduced in correlation graphs of model processes with randomly scrambled interconnections. This suggests that the small-world properties of the correlation matrices of these real-world systems indeed do not reflect genuinely the properties of the underlying interaction structure, but rather result from the inherent properties of correlation matrix.

Optimizing the maximum reported cluster size in the spatial scan statistic for ordinal data.

PubMed

Kim, Sehwi; Jung, Inkyung

2017-01-01

The spatial scan statistic is an important tool for spatial cluster detection. There have been numerous studies on scanning window shapes. However, little research has been done on the maximum scanning window size or maximum reported cluster size. Recently, Han et al. proposed to use the Gini coefficient to optimize the maximum reported cluster size. However, the method has been developed and evaluated only for the Poisson model. We adopt the Gini coefficient to be applicable to the spatial scan statistic for ordinal data to determine the optimal maximum reported cluster size. Through a simulation study and application to a real data example, we evaluate the performance of the proposed approach. With some sophisticated modification, the Gini coefficient can be effectively employed for the ordinal model. The Gini coefficient most often picked the optimal maximum reported cluster sizes that were the same as or smaller than the true cluster sizes with very high accuracy. It seems that we can obtain a more refined collection of clusters by using the Gini coefficient. The Gini coefficient developed specifically for the ordinal model can be useful for optimizing the maximum reported cluster size for ordinal data and helpful for properly and informatively discovering cluster patterns.

Optimizing the maximum reported cluster size in the spatial scan statistic for ordinal data

PubMed Central

Kim, Sehwi

2017-01-01

The spatial scan statistic is an important tool for spatial cluster detection. There have been numerous studies on scanning window shapes. However, little research has been done on the maximum scanning window size or maximum reported cluster size. Recently, Han et al. proposed to use the Gini coefficient to optimize the maximum reported cluster size. However, the method has been developed and evaluated only for the Poisson model. We adopt the Gini coefficient to be applicable to the spatial scan statistic for ordinal data to determine the optimal maximum reported cluster size. Through a simulation study and application to a real data example, we evaluate the performance of the proposed approach. With some sophisticated modification, the Gini coefficient can be effectively employed for the ordinal model. The Gini coefficient most often picked the optimal maximum reported cluster sizes that were the same as or smaller than the true cluster sizes with very high accuracy. It seems that we can obtain a more refined collection of clusters by using the Gini coefficient. The Gini coefficient developed specifically for the ordinal model can be useful for optimizing the maximum reported cluster size for ordinal data and helpful for properly and informatively discovering cluster patterns. PMID:28753674

Structure based alignment and clustering of proteins (STRALCP)

DOEpatents

Zemla, Adam T.; Zhou, Carol E.; Smith, Jason R.; Lam, Marisa W.

2013-06-18

Disclosed are computational methods of clustering a set of protein structures based on local and pair-wise global similarity values. Pair-wise local and global similarity values are generated based on pair-wise structural alignments for each protein in the set of protein structures. Initially, the protein structures are clustered based on pair-wise local similarity values. The protein structures are then clustered based on pair-wise global similarity values. For each given cluster both a representative structure and spans of conserved residues are identified. The representative protein structure is used to assign newly-solved protein structures to a group. The spans are used to characterize conservation and assign a "structural footprint" to the cluster.

Determination of the dominant catalyst derived from the classic [RhCp*Cl₂]₂ precatalyst system: Is it single-metal Rh₁Cp*-based, subnanometer Rh₄ cluster-based, or Rh(0) n nanoparticle-based cyclohexene hydrogenation catalysis at room temperature and mild pressures?

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bayram, Ercan; Linehan, John C.; Fulton, John L.

Determining the kinetically dominant catalyst in a given catalytic system is a forefront topic in catalysis. The [RhCp*Cl₂]₂ (Cp* =[η⁵-C₅(CH₃)₅]) system pioneered by Maitlis and co-workers is a classic precatalyst system from which homogeneous mononuclear Rh₁, subnanometer Rh₄ cluster, and heterogeneous polymetallic Rh(0) n nanoparticle have all arisen as viable candidates for the true hydrogenation catalyst, depending on the precise substrate, H₂ pressure, temperature, and catalyst concentration conditions. Addressed herein is the question of whether the prior assignment of homogeneous, mononuclear Rh₁Cp*-based catalysis is correct, or are trace Rh₄ subnanometer clusters or possibly Rh(0) n nanoparticles the dominant, actualmore » cyclohexene hydrogenation catalyst at 22 °C and 2.7 atm initial H₂ pressure? The observation herein of Rh₄ species by in operando-X-ray absorption fine structure (XAFS) spectroscopy, at the only slightly more vigorous conditions of 26 °C and 8.3 atm H₂ pressure, and the confirmation of Rh₄ clusters by ex situ mass spectroscopy raises the question of the dominant, room temperature, and mild pressure cyclohexene hydrogenation catalyst derived from the classic [RhCp*Cl₂]₂ precatalyst pioneered by Maitlis and co-workers. Ten lines of evidence are provided herein to address the nature of the true room temperature and mild pressure cyclohexene hydrogenation catalyst derived from [RhCp*Cl₂]₂. Especially significant among those experiments are quantitative catalyst poisoning experiments, in the present case using 1,10-phenanthroline. Those poisoning studies allow one to distinguish mononuclear Rh₁, subnanometer Rh₄ cluster, and Rh(0) n nanoparticle catalysis hypotheses. The evidence obtained provides a compelling case for a mononuclear, Rh₁Cp*-based cyclohexene hydrogenation catalyst at 22 °C and 2.7 atm H₂ pressure. The resultant methodology, especially the quantitative catalyst poisoning experiments in combination with in operando spectroscopy, is expected to be more broadly applicable to the study of other systems and the “what is the true catalyst?” question. The authors would like to thank Finke Group members and Prof. Saim Ö zkar for their valuable input as this work was proceeding. This work was supported at Colorado State University by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences, vial DOE Grant SE-FG402-03ER15453. The work at PNNL was also supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geo-sciences & Biosciences. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated for the DOE by Battelle. XSD/PNC facilities at the Advanced Photon Source and research at these facilities are supported by the U.S. Department of Energy, Basic Energy Sciences; a Major Resources Support Grant from NSERC; the University of Washington; the Canadian Light Source; and the Advanced Photon Source. Use of the Advanced Photon Source, an Office of Science User Facility operated for the U.S. Department of Energy Office of Science by Argonne National Laboratory was supported by the U.S. DOE under Contract No. DE-AC02- 06CH11357.« less

A method for the automatic reconstruction of fetal cardiac signals from magnetocardiographic recordings

NASA Astrophysics Data System (ADS)

Mantini, D.; Alleva, G.; Comani, S.

2005-10-01

Fetal magnetocardiography (fMCG) allows monitoring the fetal heart function through algorithms able to retrieve the fetal cardiac signal, but no standardized automatic model has become available so far. In this paper, we describe an automatic method that restores the fetal cardiac trace from fMCG recordings by means of a weighted summation of fetal components separated with independent component analysis (ICA) and identified through dedicated algorithms that analyse the frequency content and temporal structure of each source signal. Multichannel fMCG datasets of 66 healthy and 4 arrhythmic fetuses were used to validate the automatic method with respect to a classical procedure requiring the manual classification of fetal components by an expert investigator. ICA was run with input clusters of different dimensions to simulate various MCG systems. Detection rates, true negative and false positive component categorization, QRS amplitude, standard deviation and signal-to-noise ratio of reconstructed fetal signals, and real and per cent QRS differences between paired fetal traces retrieved automatically and manually were calculated to quantify the performances of the automatic method. Its robustness and reliability, particularly evident with the use of large input clusters, might increase the diagnostic role of fMCG during the prenatal period.

Clustering of low-valence particles: structure and kinetics.

PubMed

Markova, Olga; Alberts, Jonathan; Munro, Edwin; Lenne, Pierre-François

2014-08-01

We compute the structure and kinetics of two systems of low-valence particles with three or six freely oriented bonds in two dimensions. The structure of clusters formed by trivalent particles is complex with loops and holes, while hexavalent particles self-organize into regular and compact structures. We identify the elementary structures which compose the clusters of trivalent particles. At initial stages of clustering, the clusters of trivalent particles grow with a power-law time dependence. Yet at longer times fusion and fission of clusters equilibrates and clusters form a heterogeneous phase with polydispersed sizes. These results emphasize the role of valence in the kinetics and stability of finite-size clusters.

Disability Clustering and Behavior Interactions in Vocational Rehabilitation

ERIC Educational Resources Information Center

Walls, Richard T.

1973-01-01

A sociometric study of 70 male and 32 female vocational rehabilitation clients at the West Virginia Rehabilitation Center concluded that clients with visual, hearing, mental retardation and orthopedic disabilities were found to associate most with others having that same disability; however, this was not true for psychoneurotic clients. (EA)

Analysis of local bond-orientational order for liquid gallium at ambient pressure: Two types of cluster structures.

PubMed

Chen, Lin-Yuan; Tang, Ping-Han; Wu, Ten-Ming

2016-07-14

In terms of the local bond-orientational order (LBOO) parameters, a cluster approach to analyze local structures of simple liquids was developed. In this approach, a cluster is defined as a combination of neighboring seeds having at least nb local-orientational bonds and their nearest neighbors, and a cluster ensemble is a collection of clusters with a specified nb and number of seeds ns. This cluster analysis was applied to investigate the microscopic structures of liquid Ga at ambient pressure (AP). The liquid structures studied were generated through ab initio molecular dynamics simulations. By scrutinizing the static structure factors (SSFs) of cluster ensembles with different combinations of nb and ns, we found that liquid Ga at AP contained two types of cluster structures, one characterized by sixfold orientational symmetry and the other showing fourfold orientational symmetry. The SSFs of cluster structures with sixfold orientational symmetry were akin to the SSF of a hard-sphere fluid. On the contrary, the SSFs of cluster structures showing fourfold orientational symmetry behaved similarly as the anomalous SSF of liquid Ga at AP, which is well known for exhibiting a high-q shoulder. The local structures of a highly LBOO cluster whose SSF displayed a high-q shoulder were found to be more similar to the structure of β-Ga than those of other solid phases of Ga. More generally, the cluster structures showing fourfold orientational symmetry have an inclination to resemble more to β-Ga.

Design of a Phase III cluster randomized trial to assess the efficacy and safety of a malaria transmission blocking vaccine.

PubMed

Delrieu, Isabelle; Leboulleux, Didier; Ivinson, Karen; Gessner, Bradford D

2015-03-24

Vaccines interrupting Plasmodium falciparum malaria transmission targeting sexual, sporogonic, or mosquito-stage antigens (SSM-VIMT) are currently under development to reduce malaria transmission. An international group of malaria experts was established to evaluate the feasibility and optimal design of a Phase III cluster randomized trial (CRT) that could support regulatory review and approval of an SSM-VIMT. The consensus design is a CRT with a sentinel population randomly selected from defined inner and buffer zones in each cluster, a cluster size sufficient to assess true vaccine efficacy in the inner zone, and inclusion of ongoing assessment of vaccine impact stratified by distance of residence from the cluster edge. Trials should be conducted first in areas of moderate transmission, where SSM-VIMT impact should be greatest. Sample size estimates suggest that such a trial is feasible, and within the range of previously supported trials of malaria interventions, although substantial issues to implementation exist. Copyright © 2015 Elsevier Ltd. All rights reserved.

VLBA Determination of the Distance to Nearby Star-forming Regions. VIII. The LkHα 101 Cluster

NASA Astrophysics Data System (ADS)

Dzib, Sergio A.; Ortiz-León, Gisela N.; Loinard, L.; Mioduszewski, A. J.; Rodríguez, L. F.; Medina, S.-N. X.; Torres, R. M.

2018-02-01

The LkHα 101 cluster takes its name from its more massive member, the LkHα 101 star, which is an ∼15 M ⊙ star whose true nature is still unknown. The distance to the LkHα 101 cluster has been controversial for the last few decades, with estimated values ranging from 160 to 800 pc. We have observed members and candidate members of the LkHα 101 cluster with signs of magnetic activity, using the Very Long Baseline Array, in order to measure their trigonometric parallax and, thus, obtain a direct measurement of their distances. A young star member, LkHα 101 VLA J043001.15+351724.6, was detected at four epochs as a single radio source. The best fit to its displacement on the plane of the sky yields a distance of 535 ± 29 pc. We argue that this is the distance to the LkHα 101 cluster.

Automated detection of microcalcification clusters in mammograms

NASA Astrophysics Data System (ADS)

Karale, Vikrant A.; Mukhopadhyay, Sudipta; Singh, Tulika; Khandelwal, Niranjan; Sadhu, Anup

2017-03-01

Mammography is the most efficient modality for detection of breast cancer at early stage. Microcalcifications are tiny bright spots in mammograms and can often get missed by the radiologist during diagnosis. The presence of microcalcification clusters in mammograms can act as an early sign of breast cancer. This paper presents a completely automated computer-aided detection (CAD) system for detection of microcalcification clusters in mammograms. Unsharp masking is used as a preprocessing step which enhances the contrast between microcalcifications and the background. The preprocessed image is thresholded and various shape and intensity based features are extracted. Support vector machine (SVM) classifier is used to reduce the false positives while preserving the true microcalcification clusters. The proposed technique is applied on two different databases i.e DDSM and private database. The proposed technique shows good sensitivity with moderate false positives (FPs) per image on both databases.

Cluster Randomized Test-Negative Design (CR-TND) Trials: A Novel and Efficient Method to Assess the Efficacy of Community Level Dengue Interventions.

PubMed

Anders, Katherine L; Cutcher, Zoe; Kleinschmidt, Immo; Donnelly, Christl A; Ferguson, Neil M; Indriani, Citra; O'Neill, Scott L; Jewell, Nicholas P; Simmons, Cameron P

2018-05-07

Cluster randomized trials are the gold standard for assessing efficacy of community-level interventions, such as vector control strategies against dengue. We describe a novel cluster randomized trial methodology with a test-negative design, which offers advantages over traditional approaches. It utilizes outcome-based sampling of patients presenting with a syndrome consistent with the disease of interest, who are subsequently classified as test-positive cases or test-negative controls on the basis of diagnostic testing. We use simulations of a cluster trial to demonstrate validity of efficacy estimates under the test-negative approach. This demonstrates that, provided study arms are balanced for both test-negative and test-positive illness at baseline and that other test-negative design assumptions are met, the efficacy estimates closely match true efficacy. We also briefly discuss analytical considerations for an odds ratio-based effect estimate arising from clustered data, and outline potential approaches to analysis. We conclude that application of the test-negative design to certain cluster randomized trials could increase their efficiency and ease of implementation.

Seventeen-Coordinate Actinide Helium Complexes.

PubMed

Kaltsoyannis, Nikolas

2017-06-12

The geometries and electronic structures of molecular ions featuring He atoms complexed to actinide cations are explored computationally using density functional and coupled cluster theories. A new record coordination number is established, as AcHe 17 3+ , ThHe 17 4+ , and PaHe 17 4+ are all found to be true geometric minima, with the He atoms clearly located in the first shell around the actinide. Analysis of AcHe n 3+ (n=1-17) using the quantum theory of atoms in molecules (QTAIM) confirms these systems as having closed shell, charge-induced dipole bonding. Excellent correlations (R 2 >0.95) are found between QTAIM metrics (bond critical point electron densities and delocalization indices) and the average Ac-He distances, and also with the incremental He binding energies. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Improving the accuracy in detection of clustered microcalcifications with a context-sensitive classification model.

PubMed

Wang, Juan; Nishikawa, Robert M; Yang, Yongyi

2016-01-01

In computer-aided detection of microcalcifications (MCs), the detection accuracy is often compromised by frequent occurrence of false positives (FPs), which can be attributed to a number of factors, including imaging noise, inhomogeneity in tissue background, linear structures, and artifacts in mammograms. In this study, the authors investigated a unified classification approach for combating the adverse effects of these heterogeneous factors for accurate MC detection. To accommodate FPs caused by different factors in a mammogram image, the authors developed a classification model to which the input features were adapted according to the image context at a detection location. For this purpose, the input features were defined in two groups, of which one group was derived from the image intensity pattern in a local neighborhood of a detection location, and the other group was used to characterize how a MC is different from its structural background. Owing to the distinctive effect of linear structures in the detector response, the authors introduced a dummy variable into the unified classifier model, which allowed the input features to be adapted according to the image context at a detection location (i.e., presence or absence of linear structures). To suppress the effect of inhomogeneity in tissue background, the input features were extracted from different domains aimed for enhancing MCs in a mammogram image. To demonstrate the flexibility of the proposed approach, the authors implemented the unified classifier model by two widely used machine learning algorithms, namely, a support vector machine (SVM) classifier and an Adaboost classifier. In the experiment, the proposed approach was tested for two representative MC detectors in the literature [difference-of-Gaussians (DoG) detector and SVM detector]. The detection performance was assessed using free-response receiver operating characteristic (FROC) analysis on a set of 141 screen-film mammogram (SFM) images (66 cases) and a set of 188 full-field digital mammogram (FFDM) images (95 cases). The FROC analysis results show that the proposed unified classification approach can significantly improve the detection accuracy of two MC detectors on both SFM and FFDM images. Despite the difference in performance between the two detectors, the unified classifiers can reduce their FP rate to a similar level in the output of the two detectors. In particular, with true-positive rate at 85%, the FP rate on SFM images for the DoG detector was reduced from 1.16 to 0.33 clusters/image (unified SVM) and 0.36 clusters/image (unified Adaboost), respectively; similarly, for the SVM detector, the FP rate was reduced from 0.45 clusters/image to 0.30 clusters/image (unified SVM) and 0.25 clusters/image (unified Adaboost), respectively. Similar FP reduction results were also achieved on FFDM images for the two MC detectors. The proposed unified classification approach can be effective for discriminating MCs from FPs caused by different factors (such as MC-like noise patterns and linear structures) in MC detection. The framework is general and can be applicable for further improving the detection accuracy of existing MC detectors.

From hormones to secondary metabolism: the emergence of metabolic gene clusters in plants.

PubMed

Chu, Hoi Yee; Wegel, Eva; Osbourn, Anne

2011-04-01

Gene clusters for the synthesis of secondary metabolites are a common feature of microbial genomes. Well-known examples include clusters for the synthesis of antibiotics in actinomycetes, and also for the synthesis of antibiotics and toxins in filamentous fungi. Until recently it was thought that genes for plant metabolic pathways were not clustered, and this is certainly true in many cases; however, five plant secondary metabolic gene clusters have now been discovered, all of them implicated in synthesis of defence compounds. An obvious assumption might be that these eukaryotic gene clusters have arisen by horizontal gene transfer from microbes, but there is compelling evidence to indicate that this is not the case. This raises intriguing questions about how widespread such clusters are, what the significance of clustering is, why genes for some metabolic pathways are clustered and those for others are not, and how these clusters form. In answering these questions we may hope to learn more about mechanisms of genome plasticity and adaptive evolution in plants. It is noteworthy that for the five plant secondary metabolic gene clusters reported so far, the enzymes for the first committed steps all appear to have been recruited directly or indirectly from primary metabolic pathways involved in hormone synthesis. This may or may not turn out to be a common feature of plant secondary metabolic gene clusters as new clusters emerge. © 2011 The Authors. The Plant Journal © 2011 Blackwell Publishing Ltd.

Deep Imaging of the HCG 95 Field. I. Ultra-diffuse Galaxies

NASA Astrophysics Data System (ADS)

Shi, Dong Dong; Zheng, Xian Zhong; Zhao, Hai Bin; Pan, Zhi Zheng; Li, Bin; Zou, Hu; Zhou, Xu; Guo, KeXin; An, Fang Xia; Li, Yu Bin

2017-09-01

We present a detection of 89 candidates of ultra-diffuse galaxies (UDGs) in a 4.9 degree2 field centered on the Hickson Compact Group 95 (HCG 95) using deep g- and r-band images taken with the Chinese Near Object Survey Telescope. This field contains one rich galaxy cluster (Abell 2588 at z = 0.199) and two poor clusters (Pegasus I at z = 0.013 and Pegasus II at z = 0.040). The 89 candidates are likely associated with the two poor clusters, giving about 50-60 true UDGs with a half-light radius {r}{{e}}> 1.5 {kpc} and a central surface brightness μ (g,0)> 24.0 mag arcsec-2. Deep z\\prime -band images are available for 84 of the 89 galaxies from the Dark Energy Camera Legacy Survey (DECaLS), confirming that these galaxies have an extremely low central surface brightness. Moreover, our UDG candidates are spread over a wide range in g - r color, and ˜26% are as blue as normal star-forming galaxies, which is suggestive of young UDGs that are still in formation. Interestingly, we find that one UDG linked with HCG 95 is a gas-rich galaxy with H I mass 1.1× {10}9 M ⊙ detected by the Very Large Array, and has a stellar mass of {M}\\star ˜ 1.8× {10}8 M ⊙. This indicates that UDGs at least partially overlap with the population of nearly dark galaxies found in deep H I surveys. Our results show that the high abundance of blue UDGs in the HCG 95 field is favored by the environment of poor galaxy clusters residing in H I-rich large-scale structures.

Estimating Ω from Galaxy Redshifts: Linear Flow Distortions and Nonlinear Clustering

NASA Astrophysics Data System (ADS)

Bromley, B. C.; Warren, M. S.; Zurek, W. H.

1997-02-01

We propose a method to determine the cosmic mass density Ω from redshift-space distortions induced by large-scale flows in the presence of nonlinear clustering. Nonlinear structures in redshift space, such as fingers of God, can contaminate distortions from linear flows on scales as large as several times the small-scale pairwise velocity dispersion σv. Following Peacock & Dodds, we work in the Fourier domain and propose a model to describe the anisotropy in the redshift-space power spectrum; tests with high-resolution numerical data demonstrate that the model is robust for both mass and biased galaxy halos on translinear scales and above. On the basis of this model, we propose an estimator of the linear growth parameter β = Ω0.6/b, where b measures bias, derived from sampling functions that are tuned to eliminate distortions from nonlinear clustering. The measure is tested on the numerical data and found to recover the true value of β to within ~10%. An analysis of IRAS 1.2 Jy galaxies yields β=0.8+0.4-0.3 at a scale of 1000 km s-1, which is close to optimal given the shot noise and finite size of the survey. This measurement is consistent with dynamical estimates of β derived from both real-space and redshift-space information. The importance of the method presented here is that nonlinear clustering effects are removed to enable linear correlation anisotropy measurements on scales approaching the translinear regime. We discuss implications for analyses of forthcoming optical redshift surveys in which the dispersion is more than a factor of 2 greater than in the IRAS data.

Reliability Evaluation for Clustered WSNs under Malware Propagation

PubMed Central

Shen, Shigen; Huang, Longjun; Liu, Jianhua; Champion, Adam C.; Yu, Shui; Cao, Qiying

2016-01-01

We consider a clustered wireless sensor network (WSN) under epidemic-malware propagation conditions and solve the problem of how to evaluate its reliability so as to ensure efficient, continuous, and dependable transmission of sensed data from sensor nodes to the sink. Facing the contradiction between malware intention and continuous-time Markov chain (CTMC) randomness, we introduce a strategic game that can predict malware infection in order to model a successful infection as a CTMC state transition. Next, we devise a novel measure to compute the Mean Time to Failure (MTTF) of a sensor node, which represents the reliability of a sensor node continuously performing tasks such as sensing, transmitting, and fusing data. Since clustered WSNs can be regarded as parallel-serial-parallel systems, the reliability of a clustered WSN can be evaluated via classical reliability theory. Numerical results show the influence of parameters such as the true positive rate and the false positive rate on a sensor node’s MTTF. Furthermore, we validate the method of reliability evaluation for a clustered WSN according to the number of sensor nodes in a cluster, the number of clusters in a route, and the number of routes in the WSN. PMID:27294934

Reliability Evaluation for Clustered WSNs under Malware Propagation.

PubMed

Shen, Shigen; Huang, Longjun; Liu, Jianhua; Champion, Adam C; Yu, Shui; Cao, Qiying

2016-06-10

We consider a clustered wireless sensor network (WSN) under epidemic-malware propagation conditions and solve the problem of how to evaluate its reliability so as to ensure efficient, continuous, and dependable transmission of sensed data from sensor nodes to the sink. Facing the contradiction between malware intention and continuous-time Markov chain (CTMC) randomness, we introduce a strategic game that can predict malware infection in order to model a successful infection as a CTMC state transition. Next, we devise a novel measure to compute the Mean Time to Failure (MTTF) of a sensor node, which represents the reliability of a sensor node continuously performing tasks such as sensing, transmitting, and fusing data. Since clustered WSNs can be regarded as parallel-serial-parallel systems, the reliability of a clustered WSN can be evaluated via classical reliability theory. Numerical results show the influence of parameters such as the true positive rate and the false positive rate on a sensor node's MTTF. Furthermore, we validate the method of reliability evaluation for a clustered WSN according to the number of sensor nodes in a cluster, the number of clusters in a route, and the number of routes in the WSN.

Ecological Consistency of SSU rRNA-Based Operational Taxonomic Units at a Global Scale

PubMed Central

Schmidt, Thomas S. B.; Matias Rodrigues, João F.; von Mering, Christian

2014-01-01

Operational Taxonomic Units (OTUs), usually defined as clusters of similar 16S/18S rRNA sequences, are the most widely used basic diversity units in large-scale characterizations of microbial communities. However, it remains unclear how well the various proposed OTU clustering algorithms approximate ‘true’ microbial taxa. Here, we explore the ecological consistency of OTUs – based on the assumption that, like true microbial taxa, they should show measurable habitat preferences (niche conservatism). In a global and comprehensive survey of available microbial sequence data, we systematically parse sequence annotations to obtain broad ecological descriptions of sampling sites. Based on these, we observe that sequence-based microbial OTUs generally show high levels of ecological consistency. However, different OTU clustering methods result in marked differences in the strength of this signal. Assuming that ecological consistency can serve as an objective external benchmark for cluster quality, we conclude that hierarchical complete linkage clustering, which provided the most ecologically consistent partitions, should be the default choice for OTU clustering. To our knowledge, this is the first approach to assess cluster quality using an external, biologically meaningful parameter as a benchmark, on a global scale. PMID:24763141

Improving Spectral Image Classification through Band-Ratio Optimization and Pixel Clustering

NASA Astrophysics Data System (ADS)

O'Neill, M.; Burt, C.; McKenna, I.; Kimblin, C.

2017-12-01

The Underground Nuclear Explosion Signatures Experiment (UNESE) seeks to characterize non-prompt observables from underground nuclear explosions (UNE). As part of this effort, we evaluated the ability of DigitalGlobe's WorldView-3 (WV3) to detect and map UNE signatures. WV3 is the current state-of-the-art, commercial, multispectral imaging satellite; however, it has relatively limited spectral and spatial resolutions. These limitations impede image classifiers from detecting targets that are spatially small and lack distinct spectral features. In order to improve classification results, we developed custom algorithms to reduce false positive rates while increasing true positive rates via a band-ratio optimization and pixel clustering front-end. The clusters resulting from these algorithms were processed with standard spectral image classifiers such as Mixture-Tuned Matched Filter (MTMF) and Adaptive Coherence Estimator (ACE). WV3 and AVIRIS data of Cuprite, Nevada, were used as a validation data set. These data were processed with a standard classification approach using MTMF and ACE algorithms. They were also processed using the custom front-end prior to the standard approach. A comparison of the results shows that the custom front-end significantly increases the true positive rate and decreases the false positive rate.This work was done by National Security Technologies, LLC, under Contract No. DE-AC52-06NA25946 with the U.S. Department of Energy. DOE/NV/25946-3283.

Accelerated Implantable Defibrillator Battery Depletion Secondary to Lithium Cluster Formation: A Case Series.

PubMed

Aggarwal, Ashim; Sarmiento, Joseph J; Charles, David R; Parr, Alan R; Baman, Timir S

2016-04-01

Device failure from unanticipated and precipitous battery depletion is uncommon but can be life-threatening. Multiple mechanisms of battery failure have been previously described in the medical literature. However, in this current case series, we describe the largest cohort of patients (n = 4) with St. Jude (St. Paul, MN, USA) early implantable defibrillator battery depletion attributable to lithium cluster formation causing short circuit and high current drain. Clinicians must be aware of this occult cause of device failure and more studies are needed to determine its true prevalence. © 2015 Wiley Periodicals, Inc.

The Role of Evolutionary Age and Metallicity in the Formation of Classical BE Circumstellar Disks II. Assessing the True Nature of Candidate Disk Systems

NASA Technical Reports Server (NTRS)

Wisniewski, J. P.; Bjorkman, K. S.; Magalhaes, A. M.; Bjorkman, J. E.; Meade, M. R.; Pereyra, Antonio

2007-01-01

Photometric 2-color diagram (2-CD) surveys of young cluster populations have been used to identify populations of B-type stars exhibiting excess Ha emission. The prevalence of these excess emitters, assumed to be "Be stars". has led to the establishment of links between the onset of disk formation in classical Be stars and cluster age and/or metallicity. We have obtained imaging polarization observations of six SMC and six LMC clusters whose candidate Be populations had been previously identified via 2-CDs. The interstellar polarization (ISP) associated with these data has been identified to facilitate an examination of the circumstellar environments of these candidate Be stars via their intrinsic polarization signatures, hence determine the true nature of these objects. We determined that the ISP associated with the SMC cluster NGC 330 was characterized by a modified Serkowski law with a lambda(sub max) of approx. 4500Angstroms, indicating the presence of smaller than average dust grains. The morphology of the ISP associated with the LMC cluster NGC 2100 suggests that its interstellar environment is characterized by a complex magnetic field. Our intrinsic polarization results confirm the suggestion of Wisniewski et al. that a substantial number of bona-fide classical Be stars are present in clusters of age 5-8 Myr. Hence, our data contradict recent assertions that the Be phenomenon develops in the second half of a B star's main sequence lifetime, i.e. no earlier than 10 Myr. These data imply that a significant number of B-type stars must emerge onto the zero-age-main-sequence rotating at near-critical rotation rates, although we can not rule out the possibility that these data instead reveal the presence of a sub-group of the Be phenomenon characterized by sub-critically rotating objects. Comparing the polarimetric properties of our dataset to a similar survey of Galactic classical Be stars, we find that the prevalence of polarimetric Balmer jump signatures decreases with metallicity. We speculate that these results might indicate that either it is more difficult to form large disk systems in low metallicity environments, or that the average disk temperature is higher in these low metallicity environments. We have characterized the polarimetric signatures of all candidate Be stars in our data sample and find approx. 25% are unlikely to arise from true classical Be star-disk systems. This detection of such a substantial number "contaminants" suggests one should proceed with caution when attempting to determine the role of evolutionary age and/or metallicity in the Be phenomenon purely via 2-CD results.

A novel complex networks clustering algorithm based on the core influence of nodes.

PubMed

Tong, Chao; Niu, Jianwei; Dai, Bin; Xie, Zhongyu

2014-01-01

In complex networks, cluster structure, identified by the heterogeneity of nodes, has become a common and important topological property. Network clustering methods are thus significant for the study of complex networks. Currently, many typical clustering algorithms have some weakness like inaccuracy and slow convergence. In this paper, we propose a clustering algorithm by calculating the core influence of nodes. The clustering process is a simulation of the process of cluster formation in sociology. The algorithm detects the nodes with core influence through their betweenness centrality, and builds the cluster's core structure by discriminant functions. Next, the algorithm gets the final cluster structure after clustering the rest of the nodes in the network by optimizing method. Experiments on different datasets show that the clustering accuracy of this algorithm is superior to the classical clustering algorithm (Fast-Newman algorithm). It clusters faster and plays a positive role in revealing the real cluster structure of complex networks precisely.

Galaxy Cluster Mass Reconstruction Project – III. The impact of dynamical substructure on cluster mass estimates

DOE PAGES

Old, L.; Wojtak, R.; Pearce, F. R.; ...

2017-12-20

With the advent of wide-field cosmological surveys, we are approaching samples of hundreds of thousands of galaxy clusters. While such large numbers will help reduce statistical uncertainties, the control of systematics in cluster masses is crucial. Here we examine the effects of an important source of systematic uncertainty in galaxy-based cluster mass estimation techniques: the presence of significant dynamical substructure. Dynamical substructure manifests as dynamically distinct subgroups in phase-space, indicating an ‘unrelaxed’ state. This issue affects around a quarter of clusters in a generally selected sample. We employ a set of mock clusters whose masses have been measured homogeneously withmore » commonly used galaxy-based mass estimation techniques (kinematic, richness, caustic, radial methods). We use these to study how the relation between observationally estimated and true cluster mass depends on the presence of substructure, as identified by various popular diagnostics. We find that the scatter for an ensemble of clusters does not increase dramatically for clusters with dynamical substructure. However, we find a systematic bias for all methods, such that clusters with significant substructure have higher measured masses than their relaxed counterparts. This bias depends on cluster mass: the most massive clusters are largely unaffected by the presence of significant substructure, but masses are significantly overestimated for lower mass clusters, by ~ 10 percent at 10 14 and ≳ 20 percent for ≲ 10 13.5. Finally, the use of cluster samples with different levels of substructure can therefore bias certain cosmological parameters up to a level comparable to the typical uncertainties in current cosmological studies.« less

Galaxy Cluster Mass Reconstruction Project – III. The impact of dynamical substructure on cluster mass estimates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Old, L.; Wojtak, R.; Pearce, F. R.

With the advent of wide-field cosmological surveys, we are approaching samples of hundreds of thousands of galaxy clusters. While such large numbers will help reduce statistical uncertainties, the control of systematics in cluster masses is crucial. Here we examine the effects of an important source of systematic uncertainty in galaxy-based cluster mass estimation techniques: the presence of significant dynamical substructure. Dynamical substructure manifests as dynamically distinct subgroups in phase-space, indicating an ‘unrelaxed’ state. This issue affects around a quarter of clusters in a generally selected sample. We employ a set of mock clusters whose masses have been measured homogeneously withmore » commonly used galaxy-based mass estimation techniques (kinematic, richness, caustic, radial methods). We use these to study how the relation between observationally estimated and true cluster mass depends on the presence of substructure, as identified by various popular diagnostics. We find that the scatter for an ensemble of clusters does not increase dramatically for clusters with dynamical substructure. However, we find a systematic bias for all methods, such that clusters with significant substructure have higher measured masses than their relaxed counterparts. This bias depends on cluster mass: the most massive clusters are largely unaffected by the presence of significant substructure, but masses are significantly overestimated for lower mass clusters, by ~ 10 percent at 10 14 and ≳ 20 percent for ≲ 10 13.5. Finally, the use of cluster samples with different levels of substructure can therefore bias certain cosmological parameters up to a level comparable to the typical uncertainties in current cosmological studies.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sills, Alison; Glebbeek, Evert; Chatterjee, Sourav

We created artificial color-magnitude diagrams of Monte Carlo dynamical models of globular clusters and then used observational methods to determine the number of blue stragglers in those clusters. We compared these blue stragglers to various cluster properties, mimicking work that has been done for blue stragglers in Milky Way globular clusters to determine the dominant formation mechanism(s) of this unusual stellar population. We find that a mass-based prescription for selecting blue stragglers will select approximately twice as many blue stragglers than a selection criterion that was developed for observations of real clusters. However, the two numbers of blue stragglers aremore » well-correlated, so either selection criterion can be used to characterize the blue straggler population of a cluster. We confirm previous results that the simplified prescription for the evolution of a collision or merger product in the BSE code overestimates their lifetimes. We show that our model blue stragglers follow similar trends with cluster properties (core mass, binary fraction, total mass, collision rate) as the true Milky Way blue stragglers as long as we restrict ourselves to model clusters with an initial binary fraction higher than 5%. We also show that, in contrast to earlier work, the number of blue stragglers in the cluster core does have a weak dependence on the collisional parameter Γ in both our models and in Milky Way globular clusters.« less

Atomic scale simulations of vapor cooled carbon clusters

NASA Astrophysics Data System (ADS)

Bogana, M. P.; Colombo, L.

2007-03-01

By means of atomistic simulations we observed the formation of many topologically non-equivalent carbon clusters formed by the condensation of liquid droplets, including: (i) standard fullerenes and onion-like structures, (ii) clusters showing extremely complex surfaces with both positive and negative curvatures and (iii) complex endohedral structures. In this work we offer a thorough structural characterization of the above systems, as well as an attempt to correlate the resulting structure to the actual protocol of growth. The IR and Raman responses of some exotic linear carbon structures have been further investigated, finding good agreement with experimental evidence of carbinoid structures in cluster-assembled films. Towards the aim of fully understanding the process of cluster-to-cluster coalescence dynamics, we further simulated an aerosol of amorphous carbon clusters at controlled temperatures. Various annealing temperatures and times have been observed, identifying different pathways for cluster ripening, ranging from simple coalescence to extensive reconstruction.

Spatial structure and electronic spectrum of TiSi{/n -} clusters ( n = 6-18)

NASA Astrophysics Data System (ADS)

Borshch, N. A.; Pereslavtseva, N. S.; Kurganskii, S. I.

2014-10-01

Results from optimizing the spatial structure and calculated electronic spectra of anion clusters TiSi{/n -} ( n = 6-18) are presented. Calculations are performed within the density functional theory. Spatial structures of clusters detected experimentally are established by comparing the calculated and experimental data. It is shown that prismatic and fullerene-like structures are the ones most energetically favorable for clusters TiSi{/n -}. It is concluded that these structures are basic when building clusters with close numbers of silicon atoms.

Searching for Constraints on Starobinsky's Model with a Disappearing Cosmological Constant on Galaxy Cluster Scales

NASA Astrophysics Data System (ADS)

Alexeyev, S. O.; Latosh, B. N.; Echeistov, V. A.

2017-12-01

Predictions of the f( R)-gravity model with a disappearing cosmological constant (Starobinsky's model) on scales characteristic of galaxies and their clusters are considered. The absence of a difference in the mass dependence of the turnaround radius between Starobinsky's model and General Relativity accessible to observation at the current accuracy of measurements has been established. This is true both for small masses (from 109 M Sun) corresponding to an individual galaxy and for masses corresponding to large galaxy clusters (up to 1015 M Sun). The turnaround radius increases with parameter n for all masses. Despite the fact that some models give a considerably smaller turnaround radius than does General Relativity, none of the models goes beyond the bounds specified by the observational data.

Galaxy Cluster Smashes Distance Record

NASA Astrophysics Data System (ADS)

2009-10-01

he most distant galaxy cluster yet has been discovered by combining data from NASA's Chandra X-ray Observatory and optical and infrared telescopes. The cluster is located about 10.2 billion light years away, and is observed as it was when the Universe was only about a quarter of its present age. The galaxy cluster, known as JKCS041, beats the previous record holder by about a billion light years. Galaxy clusters are the largest gravitationally bound objects in the Universe. Finding such a large structure at this very early epoch can reveal important information about how the Universe evolved at this crucial stage. JKCS041 is found at the cusp of when scientists think galaxy clusters can exist in the early Universe based on how long it should take for them to assemble. Therefore, studying its characteristics - such as composition, mass, and temperature - will reveal more about how the Universe took shape. "This object is close to the distance limit expected for a galaxy cluster," said Stefano Andreon of the National Institute for Astrophysics (INAF) in Milan, Italy. "We don't think gravity can work fast enough to make galaxy clusters much earlier." Distant galaxy clusters are often detected first with optical and infrared observations that reveal their component galaxies dominated by old, red stars. JKCS041 was originally detected in 2006 in a survey from the United Kingdom Infrared Telescope (UKIRT). The distance to the cluster was then determined from optical and infrared observations from UKIRT, the Canada-France-Hawaii telescope in Hawaii and NASA's Spitzer Space Telescope. Infrared observations are important because the optical light from the galaxies at large distances is shifted into infrared wavelengths because of the expansion of the universe. The Chandra data were the final - but crucial - piece of evidence as they showed that JKCS041 was, indeed, a genuine galaxy cluster. The extended X-ray emission seen by Chandra shows that hot gas has been detected between the galaxies, as expected for a true galaxy cluster rather than one that has been caught in the act of forming. Also, without the X-ray observations, the possibility remained that this object could have been a blend of different groups of galaxies along the line of sight, or a filament, a long stream of galaxies and gas, viewed front on. The mass and temperature of the hot gas detected estimated from the Chandra observations rule out both of those alternatives. The extent and shape of the X-ray emission, along with the lack of a central radio source argue against the possibility that the X-ray emission is caused by scattering of cosmic microwave background light by particles emitting radio waves. It is not yet possible, with the detection of just one extremely distant galaxy cluster, to test cosmological models, but searches are underway to find other galaxy clusters at extreme distances. "This discovery is exciting because it is like finding a Tyrannosaurus Rex fossil that is much older than any other known," said co-author Ben Maughan, from the University of Bristol in the United Kingdom. "One fossil might just fit in with our understanding of dinosaurs, but if you found many more, you would have to start rethinking how dinosaurs evolved. The same is true for galaxy clusters and our understanding of cosmology." The previous record holder for a galaxy cluster was 9.2 billion light years away, XMMXCS J2215.9-1738, discovered by ESA's XMM-Newton in 2006. This broke the previous distance record by only about 0.1 billion light years, while JKCS041 surpasses XMMXCS J2215.9 by about ten times that. "What's exciting about this discovery is the astrophysics that can be done with detailed follow-up studies," said Andreon. Among the questions scientists hope to address by further studying JKCS041 are: What is the build-up of elements (such as iron) like in such a young object? Are there signs that the cluster is still forming? Do the temperature and X-ray brightness of such a distant cluster relate to its mass in the same simple way as they do for nearby clusters? The paper describing the results on JKCS041 from Andreon and his colleagues will appear in an upcoming issue of the journal Astronomy and Astrophysics. NASA's Marshall Space Flight Center in Huntsville, Ala., manages the Chandra program for NASA's Science Mission Directorate in Washington, DC. The Smithsonian Astrophysical Observatory controls Chandra's science and flight operations from Cambridge, Mass.

ON THE DISTANCE OF THE GLOBULAR CLUSTER M4 (NGC 6121) USING RR LYRAE STARS. I. OPTICAL AND NEAR-INFRARED PERIOD-LUMINOSITY AND PERIOD-WESENHEIT RELATIONS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Braga, V. F.; Bono, G.; Buonanno, R.

2015-02-01

We present new distance determinations to the nearby globular M4 (NGC 6121) based on accurate optical and near-infrared (NIR) mean magnitudes for fundamental (FU) and first overtone (FO) RR Lyrae variables (RRLs), and new empirical optical and NIR period-luminosity (PL) and period-Wesenheit (PW) relations. We have found that optical-NIR and NIR PL and PW relations are affected by smaller standard deviations than optical relations. The difference is the consequence of a steady decrease in the intrinsic spread of cluster RRL apparent magnitudes at fixed period as longer wavelengths are considered. The weighted mean visual apparent magnitude of 44 cluster RRLs ismore » =13.329 ± 0.001 (standard error of the mean) ±0.177 (weighted standard deviation) mag. Distances were estimated using RR Lyr itself to fix the zero-point of the empirical PL and PW relations. Using the entire sample (FU+FO) we found weighted mean true distance moduli of 11.35 ± 0.03 ± 0.05 mag and 11.32 ± 0.02 ± 0.07 mag. Distances were also evaluated using predicted metallicity dependent PLZ and PWZ relations. We found weighted mean true distance moduli of 11.283 ± 0.010 ± 0.018 mag (NIR PLZ) and 11.272 ± 0.005 ± 0.019 mag (optical-NIR and NIR PWZ). The above weighted mean true distance moduli agree within 1σ. The same result is found from distances based on PWZ relations in which the color index is independent of the adopted magnitude (11.272 ± 0.004 ± 0.013 mag). These distances agree quite well with the geometric distance provided by Kaluzny et al. based on three eclipsing binaries. The available evidence indicates that this approach can provide distances to globulars hosting RRLs with a precision better than 2%-3%.« less

α-cluster versus non-α-cluster decay of the excited compound nucleus Ce124* using the dynamical cluster-decay model

NASA Astrophysics Data System (ADS)

Kaur, Arshdeep; Chopra, Sahila; Gupta, Raj K.

2014-03-01

The dynamical cluster-decay model (DCM), an extended version of the preformed cluster model (PCM) for ground-state (T =0) decays, is applied to study the decay of the proton-rich compound nucleus Ce124* formed in the S32 + Mo92 reaction at an above-barrier beam energy of 150 MeV. Application of the statistical code pace4 to experimental data shows large deviations in all cases of proton clusters' (2p, 3p, and 4p) evaporation residue (ER) and the non-α nucleus Be6 intermediate mass fragment (IMF). Furthermore, the α-nucleus Be8 decay is not observed in this experiment (not even the upper limit is given). Using the DCM, with effects of deformations up to hexadecapole and "compact" orientations included, for the best-fitted cross sections of 2p and 3p ERs and of Li5 and Be6 IMFs, the relative cross section of Be8 is found to be more than that of Be6, possibly due to the α-nucleus structure of Be8. The same is shown to be true for C12 versus C10, i.e., α-nuclei clusters are populated strongly relative to non-α clusters, similar to what was predicted by one of us (R.K.G.) et al. [S. Kumar, D. Bir, and R. K. Gupta, Phys. Rev. C 51, 1762 (1995), 10.1103/PhysRevC.51.1762] for ground-state decays of such nuclei and the decay of Ba116* formed in the Ni58 + Ni58 reaction at various compound nucleus excitation energies [R. K. Gupta et al., J. Phys. G: Nucl. Part. Phys. 32, 345 (2006), 10.1088/0954-3899/32/3/009]. The only parameter of the DCM is the neck-length ΔR, related to the "barrier-lowering" parameter. The compound nucleus formation probability and "barrier-lowering/-modification" effects are analyzed, and the role of varying the deformations of Be6 and/or Be8 nuclei on relative cross sections is studied, since the measured deformations are not available. The ones used here are from relativistic mean-field calculations [β2(6Be )=-0.087 and β2(8Be)=-0.094]. Calculations are also presented for a beam energy of 140 MeV, supporting the above result.

Percolation galaxy groups and clusters in the sdss redshift survey: identification, catalogs, and the multiplicity function

DOE Office of Scientific and Technical Information (OSTI.GOV)

Berlind, Andreas A.; Frieman, Joshua A.; Weinberg, David H.

2006-01-01

We identify galaxy groups and clusters in volume-limited samples of the SDSS redshift survey, using a redshift-space friends-of-friends algorithm. We optimize the friends-of-friends linking lengths to recover galaxy systems that occupy the same dark matter halos, using a set of mock catalogs created by populating halos of N-body simulations with galaxies. Extensive tests with these mock catalogs show that no combination of perpendicular and line-of-sight linking lengths is able to yield groups and clusters that simultaneously recover the true halo multiplicity function, projected size distribution, and velocity dispersion. We adopt a linking length combination that yields, for galaxy groups withmore » ten or more members: a group multiplicity function that is unbiased with respect to the true halo multiplicity function; an unbiased median relation between the multiplicities of groups and their associated halos; a spurious group fraction of less than {approx}1%; a halo completeness of more than {approx}97%; the correct projected size distribution as a function of multiplicity; and a velocity dispersion distribution that is {approx}20% too low at all multiplicities. These results hold over a range of mock catalogs that use different input recipes of populating halos with galaxies. We apply our group-finding algorithm to the SDSS data and obtain three group and cluster catalogs for three volume-limited samples that cover 3495.1 square degrees on the sky. We correct for incompleteness caused by fiber collisions and survey edges, and obtain measurements of the group multiplicity function, with errors calculated from realistic mock catalogs. These multiplicity function measurements provide a key constraint on the relation between galaxy populations and dark matter halos.« less

Biased phylodynamic inferences from analysing clusters of viral sequences

PubMed Central

Xiang, Fei; Frost, Simon D. W.

2017-01-01

Abstract Phylogenetic methods are being increasingly used to help understand the transmission dynamics of measurably evolving viruses, including HIV. Clusters of highly similar sequences are often observed, which appear to follow a ‘power law’ behaviour, with a small number of very large clusters. These clusters may help to identify subpopulations in an epidemic, and inform where intervention strategies should be implemented. However, clustering of samples does not necessarily imply the presence of a subpopulation with high transmission rates, as groups of closely related viruses can also occur due to non-epidemiological effects such as over-sampling. It is important to ensure that observed phylogenetic clustering reflects true heterogeneity in the transmitting population, and is not being driven by non-epidemiological effects. We qualify the effect of using a falsely identified ‘transmission cluster’ of sequences to estimate phylodynamic parameters including the effective population size and exponential growth rate under several demographic scenarios. Our simulation studies show that taking the maximum size cluster to re-estimate parameters from trees simulated under a randomly mixing, constant population size coalescent process systematically underestimates the overall effective population size. In addition, the transmission cluster wrongly resembles an exponential or logistic growth model 99% of the time. We also illustrate the consequences of false clusters in exponentially growing coalescent and birth-death trees, where again, the growth rate is skewed upwards. This has clear implications for identifying clusters in large viral databases, where a false cluster could result in wasted intervention resources. PMID:28852573

THE XMM CLUSTER SURVEY: THE STELLAR MASS ASSEMBLY OF FOSSIL GALAXIES

DOE Office of Scientific and Technical Information (OSTI.GOV)

Harrison, Craig D.; Miller, Christopher J.; Richards, Joseph W.

This paper presents both the result of a search for fossil systems (FSs) within the XMM Cluster Survey and the Sloan Digital Sky Survey and the results of a study of the stellar mass assembly and stellar populations of their fossil galaxies. In total, 17 groups and clusters are identified at z < 0.25 with large magnitude gaps between the first and fourth brightest galaxies. All the information necessary to classify these systems as fossils is provided. For both groups and clusters, the total and fractional luminosity of the brightest galaxy is positively correlated with the magnitude gap. The brightestmore » galaxies in FSs (called fossil galaxies) have stellar populations and star formation histories which are similar to normal brightest cluster galaxies (BCGs). However, at fixed group/cluster mass, the stellar masses of the fossil galaxies are larger compared to normal BCGs, a fact that holds true over a wide range of group/cluster masses. Moreover, the fossil galaxies are found to contain a significant fraction of the total optical luminosity of the group/cluster within 0.5 R{sub 200}, as much as 85%, compared to the non-fossils, which can have as little as 10%. Our results suggest that FSs formed early and in the highest density regions of the universe and that fossil galaxies represent the end products of galaxy mergers in groups and clusters.« less

Star cluster formation history along the minor axis of the Large Magellanic Cloud

NASA Astrophysics Data System (ADS)

Piatti, Andrés E.; Cole, Andrew A.; Emptage, Bryn

2018-01-01

We analysed Washington CMT1 photometry of star clusters located along the minor axis of the Large Magellanic Cloud (LMC), from the LMC optical centre up to ∼39° outwards to the North-West. The data base was exploited in order to search for new star cluster candidates, to produce cluster CMDs cleaned from field star contamination and to derive age estimates for a statistically complete cluster sample. We confirmed that 146 star cluster candidates are genuine physical systems, and concluded that an overall ∼30 per cent of catalogued clusters in the surveyed regions are unlikely to be true physical systems. We did not find any new cluster candidates in the outskirts of the LMC (deprojected distance ≳ 8°). The derived ages of the studied clusters are in the range 7.2 < log(t yr-1) ≤ 9.4, with the sole exception of the globular cluster NGC 1786 (log(t yr-1) = 10.10). We also calculated the cluster frequency for each region, from which we confirmed previously proposed outside-in formation scenarios. In addition, we found that the outer LMC fields show a sudden episode of cluster formation (log(t yr-1) ∼7.8-7.9) which continued until log(t yr-1) ∼7.3 only in the outermost LMC region. We link these features to the first pericentre passage of the LMC to the Milky Way (MW), which could have triggered cluster formation due to ram pressure interaction between the LMC and MW halo.

Composition formulas of binary eutectics

PubMed Central

Ma, Y. P.; Dong, D. D.; Dong, C.; Luo, L. J.; Wang, Q.; Qiang, J. B.; Wang, Y. M.

2015-01-01

The present paper addresses the long-standing composition puzzle of eutectic points by introducing a new structural tool for the description of short-range-order structural unit, the cluster-plus-glue-atom model. In this model, any structure is dissociated into a 1st-neighbor cluster and a few glue atoms between the clusters, expressed by a cluster formula [cluster]gluex. This model is applied here to establish the structural model for eutectic liquids, assuming that a eutectic liquid consist of two subunits issued from the relevant eutectic phases, each being expressed by the cluster formula for ideal metallic glasses, i.e., [cluster](glue atom)1 or 3. A structural unit is then composed of two clusters from the relevant eutectic phases plus 2, 4, or 6 glue atoms. Such a dual cluster formulism is well validated in all boron-containing (except those located by the extreme phase diagram ends) and in some commonly-encountered binary eutectics, within accuracies below 1 at.%. The dual cluster formulas vary extensively and are rarely identical even for eutectics of close compositions. They are generally formed with two distinctly different cluster types, with special cluster matching rules such as cuboctahedron plus capped trigonal prism and rhombidodecahedron plus octahedral antiprism. PMID:26658618

Effects of manganese doping on the structure evolution of small-sized boron clusters

NASA Astrophysics Data System (ADS)

Zhao, Lingquan; Qu, Xin; Wang, Yanchao; Lv, Jian; Zhang, Lijun; Hu, Ziyu; Gu, Guangrui; Ma, Yanming

2017-07-01

Atomic doping of clusters is known as an effective approach to stabilize or modify the structures and properties of resulting doped clusters. We herein report the effect of manganese (Mn) doping on the structure evolution of small-sized boron (B) clusters. The global minimum structures of both neutral and charged Mn doped B cluster \\text{MnB}nQ (n  =  10-20 and Q  =  0, ±1) have been proposed through extensive first-principles swarm-intelligence based structure searches. It is found that Mn doping has significantly modified the grow behaviors of B clusters, leading to two novel structural transitions from planar to tubular and then to cage-like B structures in both neutral and charged species. Half-sandwich-type structures are most favorable for small \\text{MnB}n-/0/+ (n  ⩽  13) clusters and gradually transform to Mn-centered double-ring tubular structures at \\text{MnB}16-/0/+ clusters with superior thermodynamic stabilities compared with their neighbors. Most strikingly, endohedral cages become the ground-state structures for larger \\text{MnB}n-/0/+ (n  ⩾  19) clusters, among which \\text{MnB}20+ adopts a highly symmetric structure with superior thermodynamic stability and a large HOMO-LUMO gap of 4.53 eV. The unique stability of the endohedral \\text{MnB}\\text{20}+ cage is attributed to the geometric fit and formation of 18-electron closed-shell configuration. The results significantly advance our understanding about the structure and bonding of B-based clusters and strongly suggest transition-metal doping as a viable route to synthesize intriguing B-based nanomaterials.

Clustering and visualizing similarity networks of membrane proteins.

PubMed

Hu, Geng-Ming; Mai, Te-Lun; Chen, Chi-Ming

2015-08-01

We proposed a fast and unsupervised clustering method, minimum span clustering (MSC), for analyzing the sequence-structure-function relationship of biological networks, and demonstrated its validity in clustering the sequence/structure similarity networks (SSN) of 682 membrane protein (MP) chains. The MSC clustering of MPs based on their sequence information was found to be consistent with their tertiary structures and functions. For the largest seven clusters predicted by MSC, the consistency in chain function within the same cluster is found to be 100%. From analyzing the edge distribution of SSN for MPs, we found a characteristic threshold distance for the boundary between clusters, over which SSN of MPs could be properly clustered by an unsupervised sparsification of the network distance matrix. The clustering results of MPs from both MSC and the unsupervised sparsification methods are consistent with each other, and have high intracluster similarity and low intercluster similarity in sequence, structure, and function. Our study showed a strong sequence-structure-function relationship of MPs. We discussed evidence of convergent evolution of MPs and suggested applications in finding structural similarities and predicting biological functions of MP chains based on their sequence information. © 2015 Wiley Periodicals, Inc.

Using Design-Based Latent Growth Curve Modeling with Cluster-Level Predictor to Address Dependency

ERIC Educational Resources Information Center

Wu, Jiun-Yu; Kwok, Oi-Man; Willson, Victor L.

2014-01-01

The authors compared the effects of using the true Multilevel Latent Growth Curve Model (MLGCM) with single-level regular and design-based Latent Growth Curve Models (LGCM) with or without the higher-level predictor on various criterion variables for multilevel longitudinal data. They found that random effect estimates were biased when the…

α clustering with a hollow structure: Geometrical structure of α clusters from platonic solids to fullerene shape

NASA Astrophysics Data System (ADS)

Tohsaki, Akihiro; Itagaki, Naoyuki

2018-01-01

We study α -cluster structure based on the geometric configurations with a microscopic framework, which takes full account of the Pauli principle, and which also employs an effective internucleon force including finite-range three-body terms suitable for microscopic α -cluster models. Here, special attention is focused upon the α clustering with a hollow structure; all the α clusters are put on the surface of a sphere. All the platonic solids (five regular polyhedra) and the fullerene-shaped polyhedron coming from icosahedral structure are considered. Furthermore, two configurations with dual polyhedra, hexahedron-octahedron and dodecahedron-icosahedron, are also scrutinized. When approaching each other from large distances with these symmetries, α clusters create certain local energy pockets. As a consequence, we insist on the possible existence of α clustering with a geometric shape and hollow structure, which is favored from Coulomb energy point of view. Especially, two configurations, that is, dual polyhedra of dodecahedron-icosahedron and fullerene, have a prominent hollow structure compared with the other six configurations.

New Convex and Spherical Structures of Bare Boron Clusters

NASA Astrophysics Data System (ADS)

Boustani, Ihsan

1997-10-01

New stable structures of bare boron clusters can easily be obtained and constructed with the help of an "Aufbau Principle" suggested by a systematicab initioHF-SCF and direct CI study. It is concluded that boron cluster formation can be established by elemental units of pentagonal and hexagonal pyramids. New convex and small spherical clusters different from the classical known forms of boron crystal structures are obtained by a combination of both basic units. Convex structures simulate boron surfaces which can be considered as segments of open or closed spheres. Both convex clusters B16and B46have energies close to those of their conjugate quasi-planar clusters, which are relatively stable and can be considered to act as a calibration mark. The closed spherical clusters B12, B22, B32, and B42are less stable than the corresponding conjugated quasi-planar structures. As a consequence, highly stable spherical boron clusters can systematically be predicted when their conjugate quasi-planar clusters are determined and energies are compared.

Does an uneven sample size distribution across settings matter in cross-classified multilevel modeling? Results of a simulation study.

PubMed

Milliren, Carly E; Evans, Clare R; Richmond, Tracy K; Dunn, Erin C

2018-06-06

Recent advances in multilevel modeling allow for modeling non-hierarchical levels (e.g., youth in non-nested schools and neighborhoods) using cross-classified multilevel models (CCMM). Current practice is to cluster samples from one context (e.g., schools) and utilize the observations however they are distributed from the second context (e.g., neighborhoods). However, it is unknown whether an uneven distribution of sample size across these contexts leads to incorrect estimates of random effects in CCMMs. Using the school and neighborhood data structure in Add Health, we examined the effect of neighborhood sample size imbalance on the estimation of variance parameters in models predicting BMI. We differentially assigned students from a given school to neighborhoods within that school's catchment area using three scenarios of (im)balance. 1000 random datasets were simulated for each of five combinations of school- and neighborhood-level variance and imbalance scenarios, for a total of 15,000 simulated data sets. For each simulation, we calculated 95% CIs for the variance parameters to determine whether the true simulated variance fell within the interval. Across all simulations, the "true" school and neighborhood variance parameters were estimated 93-96% of the time. Only 5% of models failed to capture neighborhood variance; 6% failed to capture school variance. These results suggest that there is no systematic bias in the ability of CCMM to capture the true variance parameters regardless of the distribution of students across neighborhoods. Ongoing efforts to use CCMM are warranted and can proceed without concern for the sample imbalance across contexts. Copyright © 2018 Elsevier Ltd. All rights reserved.

True ternary fission, the collinear cluster tripartition (CCT) of {sup 252}Cf

DOE Office of Scientific and Technical Information (OSTI.GOV)

Oertzen, W. von; Pyatkov, Y. V.; Kamanin, D.

2012-10-20

In systematic work over the last decade (see Pyatkov et al. [12] and refs therein), the ternary fission decay of heavy nuclei, in {sup 235}U(n,fff) and {sup 252}Cf(sf) has been studied in a collinear geometry. The name used for this process is (CCT), with three fragments of similar size in a collinear decay, it is the true ternary fission. This decay has been observed in spontaneous fission as well as in a neutron induced reaction. The measurements are based on different experimental set-ups, with binary coincidences containing TOF and energy determinations. With two detector telescopes placed at 180 Degree-Sign ,more » the measurements of masses and energies of each of the registered two fragments, give complete kinematic solutions. Thus the missing mass events in binary coincidences can be determined, these events are obtained by blocking one of the lighter fragments on a structure in front of the detectors. The relatively high yield of CCT (more than 10{sup -3} per binary fission) is explained. It is due to the favourable Q-values (more positive than for binary) and the large phase space of the ternary CCT-decay, dominated by three (magic) clusters: e.g. isotopes of Sn, Ca and Ni, {sup 132}Sn+{sup 50}Ca+{sup 70}Ni. It is shown that the collinear (prolate) geometry has the favoured potential energy relative to the oblate shapes. The ternary fission is considered to be a sequential process. With this assumption the kinetic energies of the fragments have been calculated by Vijay et al.. The third fragments have very low kinetic energies (below 20 MeV) and have thus escaped their detection in previous work on 'ternary fission', where in addition an oblate shape and a triangle for the momentum vectors have been assumed.« less

Computational challenges in atomic, molecular and optical physics.

PubMed

Taylor, Kenneth T

2002-06-15

Six challenges are discussed. These are the laser-driven helium atom; the laser-driven hydrogen molecule and hydrogen molecular ion; electron scattering (with ionization) from one-electron atoms; the vibrational and rotational structure of molecules such as H(3)(+) and water at their dissociation limits; laser-heated clusters; and quantum degeneracy and Bose-Einstein condensation. The first four concern fundamental few-body systems where use of high-performance computing (HPC) is currently making possible accurate modelling from first principles. This leads to reliable predictions and support for laboratory experiment as well as true understanding of the dynamics. Important aspects of these challenges addressable only via a terascale facility are set out. Such a facility makes the last two challenges in the above list meaningfully accessible for the first time, and the scientific interest together with the prospective role for HPC in these is emphasized.

Identifying and Assessing Interesting Subgroups in a Heterogeneous Population.

PubMed

Lee, Woojoo; Alexeyenko, Andrey; Pernemalm, Maria; Guegan, Justine; Dessen, Philippe; Lazar, Vladimir; Lehtiö, Janne; Pawitan, Yudi

2015-01-01

Biological heterogeneity is common in many diseases and it is often the reason for therapeutic failures. Thus, there is great interest in classifying a disease into subtypes that have clinical significance in terms of prognosis or therapy response. One of the most popular methods to uncover unrecognized subtypes is cluster analysis. However, classical clustering methods such as k-means clustering or hierarchical clustering are not guaranteed to produce clinically interesting subtypes. This could be because the main statistical variability--the basis of cluster generation--is dominated by genes not associated with the clinical phenotype of interest. Furthermore, a strong prognostic factor might be relevant for a certain subgroup but not for the whole population; thus an analysis of the whole sample may not reveal this prognostic factor. To address these problems we investigate methods to identify and assess clinically interesting subgroups in a heterogeneous population. The identification step uses a clustering algorithm and to assess significance we use a false discovery rate- (FDR-) based measure. Under the heterogeneity condition the standard FDR estimate is shown to overestimate the true FDR value, but this is remedied by an improved FDR estimation procedure. As illustrations, two real data examples from gene expression studies of lung cancer are provided.

Structural transition of (InSb)n clusters at n = 6-10

NASA Astrophysics Data System (ADS)

Lu, Qi Liang; Luo, Qi Quan; Huang, Shou Guo; Li, Yi De

2016-10-01

An optimization strategy combining global semi-empirical quantum mechanical search with all-electron density functional theory was adopted to determine the lowest energy structure of (InSb)n clusters with n = 6-10. A new structural growth pattern of the clusters was observed. The lowest energy structures of (InSb)6 and (InSb)8 were different from that of previously reported results. Competition existed between core-shell and cage-like structures of (InSb)8. The structural transition of (InSb)n clusters occurred at size n = 8-9. For (InSb)9 and (InSb)10 clusters, core-shell structure were more energetically favorable than the cage. The corresponding electronic properties were investigated.

Ligand induced structural isomerism in phosphine coordinated gold clusters revealed by ion mobility mass spectrometry

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ligare, Marshall R.; Baker, Erin S.; Laskin, Julia

Structural isomerism in ligated gold clusters is revealed using electrospray ionization ion mobility spectrometry mass spectrometry. Phosphine ligated Au8 clusters are shown to adopt more “extended” type structures with increasing exchange of methyldiphenylphosphine (MePPh2) for triphenylphosphine (PPh3). These ligand-dependant structure-property relationships are critical to applications of clusters in catalysis.

A template-finding algorithm and a comprehensive benchmark for homology modeling of proteins

PubMed Central

Vallat, Brinda Kizhakke; Pillardy, Jaroslaw; Elber, Ron

2010-01-01

The first step in homology modeling is to identify a template protein for the target sequence. The template structure is used in later phases of the calculation to construct an atomically detailed model for the target. We have built from the Protein Data Bank a large-scale learning set that includes tens of millions of pair matches that can be either a true template or a false one. Discriminatory learning (learning from positive and negative examples) is employed to train a decision tree. Each branch of the tree is a mathematical programming model. The decision tree is tested on an independent set from PDB entries and on the sequences of CASP7. It provides significant enrichment of true templates (between 50-100 percent) when compared to PSI-BLAST. The model is further verified by building atomically detailed structures for each of the tentative true templates with modeller. The probability that a true match does not yield an acceptable structural model (within 6Å RMSD from the native structure), decays linearly as a function of the TM structural-alignment score. PMID:18300226

bcl::Cluster : A method for clustering biological molecules coupled with visualization in the Pymol Molecular Graphics System.

PubMed

Alexander, Nathan; Woetzel, Nils; Meiler, Jens

2011-02-01

Clustering algorithms are used as data analysis tools in a wide variety of applications in Biology. Clustering has become especially important in protein structure prediction and virtual high throughput screening methods. In protein structure prediction, clustering is used to structure the conformational space of thousands of protein models. In virtual high throughput screening, databases with millions of drug-like molecules are organized by structural similarity, e.g. common scaffolds. The tree-like dendrogram structure obtained from hierarchical clustering can provide a qualitative overview of the results, which is important for focusing detailed analysis. However, in practice it is difficult to relate specific components of the dendrogram directly back to the objects of which it is comprised and to display all desired information within the two dimensions of the dendrogram. The current work presents a hierarchical agglomerative clustering method termed bcl::Cluster. bcl::Cluster utilizes the Pymol Molecular Graphics System to graphically depict dendrograms in three dimensions. This allows simultaneous display of relevant biological molecules as well as additional information about the clusters and the members comprising them.

Theoretical prediction of a new stable structure of Au28(SR)20 cluster

NASA Astrophysics Data System (ADS)

Sun, Xiangxiang; Wang, Pu; Xiong, Lin; Pei, Yong

2018-07-01

A new stable structure of Au28(SR)20 cluster is predicted, which has the same gold core as two known structures but different Au-S framework. The new Au28(SR)20 cluster is proposed to be a key link in the evolution of Au22(SR)18, Au34(SR)22 and Au40(SR)24 clusters. The four clusters belong to a homogenous Au16+6N(SR)16+2N series (N = 1-4). The relative stabilities of the new Au28 isomer structure were confirmed by density functional theory calculations including dispersion corrections (DFT-D). It is found that upon protection of certain SR ligands, the new isomer structure has lower or comparable energies to two known cluster structures.

Visualizing and Clustering Protein Similarity Networks: Sequences, Structures, and Functions.

PubMed

Mai, Te-Lun; Hu, Geng-Ming; Chen, Chi-Ming

2016-07-01

Research in the recent decade has demonstrated the usefulness of protein network knowledge in furthering the study of molecular evolution of proteins, understanding the robustness of cells to perturbation, and annotating new protein functions. In this study, we aimed to provide a general clustering approach to visualize the sequence-structure-function relationship of protein networks, and investigate possible causes for inconsistency in the protein classifications based on sequences, structures, and functions. Such visualization of protein networks could facilitate our understanding of the overall relationship among proteins and help researchers comprehend various protein databases. As a demonstration, we clustered 1437 enzymes by their sequences and structures using the minimum span clustering (MSC) method. The general structure of this protein network was delineated at two clustering resolutions, and the second level MSC clustering was found to be highly similar to existing enzyme classifications. The clustering of these enzymes based on sequence, structure, and function information is consistent with each other. For proteases, the Jaccard's similarity coefficient is 0.86 between sequence and function classifications, 0.82 between sequence and structure classifications, and 0.78 between structure and function classifications. From our clustering results, we discussed possible examples of divergent evolution and convergent evolution of enzymes. Our clustering approach provides a panoramic view of the sequence-structure-function network of proteins, helps visualize the relation between related proteins intuitively, and is useful in predicting the structure and function of newly determined protein sequences.

Ligand-protected gold clusters: the structure, synthesis and applications

NASA Astrophysics Data System (ADS)

Pichugina, D. A.; Kuz'menko, N. E.; Shestakov, A. F.

2015-11-01

Modern concepts of the structure and properties of atomic gold clusters protected by thiolate, selenolate, phosphine and phenylacetylene ligands are analyzed. Within the framework of the superatom theory, the 'divide and protect' approach and the structure rule, the stability and composition of a cluster are determined by the structure of the cluster core, the type of ligands and the total number of valence electrons. Methods of selective synthesis of gold clusters in solution and on the surface of inorganic composites based, in particular, on the reaction of Aun with RS, RSe, PhC≡C, Hal ligands or functional groups of proteins, on stabilization of clusters in cavities of the α-, β and γ-cyclodextrin molecules (Au15 and Au25) and on anchorage to a support surface (Au25/SiO2, Au20/C, Au10/FeOx) are reviewed. Problems in this field are also discussed. Among the methods for cluster structure prediction, particular attention is given to the theoretical approaches based on the density functional theory (DFT). The structures of a number of synthesized clusters are described using the results obtained by X-ray diffraction analysis and DFT calculations. A possible mechanism of formation of the SR(AuSR)n 'staple' units in the cluster shell is proposed. The structure and properties of bimetallic clusters MxAunLm (M=Pd, Pt, Ag, Cu) are discussed. The Pd or Pt atom is located at the centre of the cluster, whereas Ag and Cu atoms form bimetallic compounds in which the heteroatom is located on the surface of the cluster core or in the 'staple' units. The optical properties, fluorescence and luminescence of ligand-protected gold clusters originate from the quantum effects of the Au atoms in the cluster core and in the oligomeric SR(AuSR)x units in the cluster shell. Homogeneous and heterogeneous reactions catalyzed by atomic gold clusters are discussed in the context of the reaction mechanism and the nature of the active sites. The bibliography includes 345 references.

Calibrating First-Order Strong Lensing Mass Estimates in Clusters of Galaxies

NASA Astrophysics Data System (ADS)

Reed, Brendan; Remolian, Juan; Sharon, Keren; Li, Nan; SPT Clusters Cooperation

2018-01-01

We investigate methods to reduce the statistical and systematic errors inherent to using the Einstein Radius as a first-order mass estimate in strong lensing galaxy clusters. By finding an empirical universal calibration function, we aim to enable a first-order mass estimate of large cluster data sets in a fraction of the time and effort of full-scale strong lensing mass modeling. We use 74 simulated cluster data from the Argonne National Laboratory in a lens redshift slice of [0.159, 0.667] with various source redshifts in the range of [1.23, 2.69]. From the simulated density maps, we calculate the exact mass enclosed within the Einstein Radius. We find that the mass inferred from the Einstein Radius alone produces an error width of ~39% with respect to the true mass. We explore an array of polynomial and exponential correction functions with dependence on cluster redshift and projected radii of the lensed images, aiming to reduce the statistical and systematic uncertainty. We find that the error on the the mass inferred from the Einstein Radius can be reduced significantly by using a universal correction function. Our study has implications for current and future large galaxy cluster surveys aiming to measure cluster mass, and the mass-concentration relation.

P-wave velocity anisotropy related to sealed fractures reactivation tracing the structural diagenesis in carbonates

NASA Astrophysics Data System (ADS)

Matonti, C.; Guglielmi, Y.; Viseur, S.; Garambois, S.; Marié, L.

2017-05-01

Fracture properties are important in carbonate reservoir characterization, as they are responsible for a large part of the fluid transfer properties at all scales. It is especially true in tight rocks where the matrix transfer properties only slightly contribute to the fluid flow. Open fractures are known to strongly affect seismic velocities, amplitudes and anisotropy. Here, we explore the impact of fracture evolution on the geophysical signature and directional Vp anisotropy of fractured carbonates through diagenesis. For that purpose, we studied a meter-scale, parallelepiped quarry block of limestone using a detailed structural and diagenetic characterization, and numerous Vp measurements. The block is affected by two en-échelon fracture clusters, both being formed in opening mode (mode 1) and cemented, but only one being reactivated in shear. We compared the diagenetic evolution of the fractures, which are almost all 100% filled with successive calcite cements, with the P-wave velocities measured across this meter-scale block of carbonate, which recorded the tectonic and diagenetic changes of a South Provence sedimentary basin. We found that a directional Vp anisotropy magnitude as high as 8-16% correlates with the reactivated fractures' cluster dip angle, which is explained by the complex filling sequence and softer material present inside the fractures that have been reactivated during the basin's tectonic inversion. We show that although a late karstification phase preferentially affected these reactivated fractures, it only amplified the pre-existing anisotropy due to tectonic shear. We conclude that Vp anisotropy measurements may help to identify the fracture sealing/opening processes associated with polyphased tectonic history, the anisotropy being independent of the current stress-state. This case shows that velocity anisotropies induced by fractures resulted here from a cause that is different from how these features have often been interpreted: selective reactivation of sealed fractures clusters rather than direction of currently open ones.

CHIMERA: Top-down model for hierarchical, overlapping and directed cluster structures in directed and weighted complex networks

NASA Astrophysics Data System (ADS)

Franke, R.

2016-11-01

In many networks discovered in biology, medicine, neuroscience and other disciplines special properties like a certain degree distribution and hierarchical cluster structure (also called communities) can be observed as general organizing principles. Detecting the cluster structure of an unknown network promises to identify functional subdivisions, hierarchy and interactions on a mesoscale. It is not trivial choosing an appropriate detection algorithm because there are multiple network, cluster and algorithmic properties to be considered. Edges can be weighted and/or directed, clusters overlap or build a hierarchy in several ways. Algorithms differ not only in runtime, memory requirements but also in allowed network and cluster properties. They are based on a specific definition of what a cluster is, too. On the one hand, a comprehensive network creation model is needed to build a large variety of benchmark networks with different reasonable structures to compare algorithms. On the other hand, if a cluster structure is already known, it is desirable to separate effects of this structure from other network properties. This can be done with null model networks that mimic an observed cluster structure to improve statistics on other network features. A third important application is the general study of properties in networks with different cluster structures, possibly evolving over time. Currently there are good benchmark and creation models available. But what is left is a precise sandbox model to build hierarchical, overlapping and directed clusters for undirected or directed, binary or weighted complex random networks on basis of a sophisticated blueprint. This gap shall be closed by the model CHIMERA (Cluster Hierarchy Interconnection Model for Evaluation, Research and Analysis) which will be introduced and described here for the first time.

Chirally directed formation of nanometer-scale proline clusters.

PubMed

Myung, Sunnie; Fioroni, Marco; Julian, Ryan R; Koeniger, Stormy L; Baik, Mu-Hyun; Clemmer, David E

2006-08-23

Ion mobility measurements, combined with molecular mechanics simulations, are used to study enantiopure and racemic proline clusters formed by electrospray ionization. Broad distributions of cluster sizes and charge states are observed, ranging from clusters containing only a few proline units to clusters that contain more than 100 proline units (i.e., protonated clusters of the form [xPro + nH](n+) with x = 1 to >100 and n = 1-7). As the sizes of clusters increase, there is direct evidence for nanometer scale, chirally induced organization into specific structures. For n = 4 and 5, enantiopure clusters of approximately 50 to 100 prolines assemble into structures that are more elongated than the most compact structure that is observed from the racemic proline clusters. A molecular analogue, cis-4-hydroxy-proline, displays significantly different behavior, indicating that in addition to the rigidity of the side chain ring, intermolecular interactions are important in the formation of chirally directed clusters. This is the first case in which assemblies of chirally selective elongated structures are observed in this size range of amino acid clusters. Relationships between enantiopurity, cluster shape, and overall energetics are discussed.

Beyond Low-Rank Representations: Orthogonal clustering basis reconstruction with optimized graph structure for multi-view spectral clustering.

PubMed

Wang, Yang; Wu, Lin

2018-07-01

Low-Rank Representation (LRR) is arguably one of the most powerful paradigms for Multi-view spectral clustering, which elegantly encodes the multi-view local graph/manifold structures into an intrinsic low-rank self-expressive data similarity embedded in high-dimensional space, to yield a better graph partition than their single-view counterparts. In this paper we revisit it with a fundamentally different perspective by discovering LRR as essentially a latent clustered orthogonal projection based representation winged with an optimized local graph structure for spectral clustering; each column of the representation is fundamentally a cluster basis orthogonal to others to indicate its members, which intuitively projects the view-specific feature representation to be the one spanned by all orthogonal basis to characterize the cluster structures. Upon this finding, we propose our technique with the following: (1) We decompose LRR into latent clustered orthogonal representation via low-rank matrix factorization, to encode the more flexible cluster structures than LRR over primal data objects; (2) We convert the problem of LRR into that of simultaneously learning orthogonal clustered representation and optimized local graph structure for each view; (3) The learned orthogonal clustered representations and local graph structures enjoy the same magnitude for multi-view, so that the ideal multi-view consensus can be readily achieved. The experiments over multi-view datasets validate its superiority, especially over recent state-of-the-art LRR models. Copyright © 2018 Elsevier Ltd. All rights reserved.

DIRECT N-BODY MODELING OF THE OLD OPEN CLUSTER NGC 188: A DETAILED COMPARISON OF THEORETICAL AND OBSERVED BINARY STAR AND BLUE STRAGGLER POPULATIONS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Geller, Aaron M.; Hurley, Jarrod R.; Mathieu, Robert D., E-mail: a-geller@northwestern.edu, E-mail: mathieu@astro.wisc.edu, E-mail: jhurley@astro.swin.edu.au

2013-01-01

Following on from a recently completed radial-velocity survey of the old (7 Gyr) open cluster NGC 188 in which we studied in detail the solar-type hard binaries and blue stragglers of the cluster, here we investigate the dynamical evolution of NGC 188 through a sophisticated N-body model. Importantly, we employ the observed binary properties of the young (180 Myr) open cluster M35, where possible, to guide our choices for parameters of the initial binary population. We apply pre-main-sequence tidal circularization and a substantial increase to the main-sequence tidal circularization rate, both of which are necessary to match the observed tidalmore » circularization periods in the literature, including that of NGC 188. At 7 Gyr the main-sequence solar-type hard-binary population in the model matches that of NGC 188 in both binary frequency and distributions of orbital parameters. This agreement between the model and observations is in a large part due to the similarities between the NGC 188 and M35 solar-type binaries. Indeed, among the 7 Gyr main-sequence binaries in the model, only those with P {approx}> 1000 days begin to show potentially observable evidence for modifications by dynamical encounters, even after 7 Gyr of evolution within the star cluster. This emphasizes the importance of defining accurate initial conditions for star cluster models, which we propose is best accomplished through comparisons with observations of young open clusters like M35. Furthermore, this finding suggests that observations of the present-day binaries in even old open clusters can provide valuable information on their primordial binary populations. However, despite the model's success at matching the observed solar-type main-sequence population, the model underproduces blue stragglers and produces an overabundance of long-period circular main-sequence-white-dwarf binaries as compared with the true cluster. We explore several potential solutions to the paucity of blue stragglers and conclude that the model dramatically underproduces blue stragglers through mass-transfer processes. We suggest that common-envelope evolution may have been incorrectly imposed on the progenitors of the spurious long-period circular main-sequence-white-dwarf binaries, which perhaps instead should have gone through stable mass transfer to create blue stragglers, thereby bringing both the number and binary frequency of the blue straggler population in the model into agreement with the true blue stragglers in NGC 188. Thus, improvements in the physics of mass transfer and common-envelope evolution employed in the model may in fact solve both discrepancies with the observations. This project highlights the unique accessibility of open clusters to both comprehensive observational surveys and full-scale N-body simulations, both of which have only recently matured sufficiently to enable such a project, and underscores the importance of open clusters to the study of star cluster dynamics.« less

Probing the Structures and Electronic Properties of Dual-Phosphorus-Doped Gold Cluster Anions (AunP-2, n = 1–8): A Density functional Theory Investigation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xu, Kang-Ming; Huang, Teng; Liu, Yi-Rong

2015-07-29

The geometries of gold clusters doped with two phosphorus atoms, (AunP-2, n = 1–8) were investigated using density functional theory (DFT) methods. Various two-dimensional (2D) and three-dimensional (3D) structures of the doped clusters were studied. The results indicate that the structures of dual-phosphorus-doped gold clusters exhibit large differences from those of pure gold clusters with small cluster sizes. In our study, as for Au6P-2, two cis–trans isomers were found. The global minimum of Au8P-2 presents a similar configuration to that of Au-20, a pyramid-shaped unit, and the potential novel optical and catalytic properties of this structure warrant further attention. Themore » higher stability of AunP-2 clusters relative to Au-n+2 (n = 1–8) clusters was verified based on various energy parameters, and the results indicate that the phosphorus atom can improve the stabilities of the gold clusters. We then explored the evolutionary path of (n = 1–8) clusters. We found that AunP-2 clusters exhibit the 2D–3D structural transition at n = 6, which is much clearer and faster than that of pure gold clusters and single-phosphorus-doped clusters. The electronic properties of AunP-2 (n = 1–8) were then investigated. The photoelectron spectra provide additional fundamental information on the structures and molecular orbitals shed light on the evolution of AunP-2 (n = 1–8). Natural bond orbital (NBO) described the charge distribution in stabilizing structures and revealed the strong relativistic effects of the gold atoms.« less

Two worlds collide: Image analysis methods for quantifying structural variation in cluster molecular dynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Steenbergen, K. G., E-mail: kgsteen@gmail.com; Gaston, N.

2014-02-14

Inspired by methods of remote sensing image analysis, we analyze structural variation in cluster molecular dynamics (MD) simulations through a unique application of the principal component analysis (PCA) and Pearson Correlation Coefficient (PCC). The PCA analysis characterizes the geometric shape of the cluster structure at each time step, yielding a detailed and quantitative measure of structural stability and variation at finite temperature. Our PCC analysis captures bond structure variation in MD, which can be used to both supplement the PCA analysis as well as compare bond patterns between different cluster sizes. Relying only on atomic position data, without requirement formore » a priori structural input, PCA and PCC can be used to analyze both classical and ab initio MD simulations for any cluster composition or electronic configuration. Taken together, these statistical tools represent powerful new techniques for quantitative structural characterization and isomer identification in cluster MD.« less

Two worlds collide: image analysis methods for quantifying structural variation in cluster molecular dynamics.

PubMed

Steenbergen, K G; Gaston, N

2014-02-14

Inspired by methods of remote sensing image analysis, we analyze structural variation in cluster molecular dynamics (MD) simulations through a unique application of the principal component analysis (PCA) and Pearson Correlation Coefficient (PCC). The PCA analysis characterizes the geometric shape of the cluster structure at each time step, yielding a detailed and quantitative measure of structural stability and variation at finite temperature. Our PCC analysis captures bond structure variation in MD, which can be used to both supplement the PCA analysis as well as compare bond patterns between different cluster sizes. Relying only on atomic position data, without requirement for a priori structural input, PCA and PCC can be used to analyze both classical and ab initio MD simulations for any cluster composition or electronic configuration. Taken together, these statistical tools represent powerful new techniques for quantitative structural characterization and isomer identification in cluster MD.

Structures of undecagold clusters: Ligand effect

NASA Astrophysics Data System (ADS)

Spivey, Kasi; Williams, Joseph I.; Wang, Lichang

2006-12-01

The most stable structure of undecagold, or Au 11, clusters was predicted from our DFT calculations to be planar [L. Xiao, L. Wang, Chem. Phys. Lett. 392 (2004) 452; L. Xiao, B. Tollberg, X. Hu, L. Wang, J. Chem. Phys. 124 (2005) 114309.]. The structures of ligand protected undecagold clusters were shown to be three-dimensional experimentally. In this work, we used DFT calculations to study the ligand effect on the structures of Au 11 clusters. Our results show that the most stable structure of Au 11 is in fact three-dimensional when SCH 3 ligands are attached. This indicates that the structures of small gold clusters are altered substantially in the presence of ligands.

The MUSIC of galaxy clusters - II. X-ray global properties and scaling relations

NASA Astrophysics Data System (ADS)

Biffi, V.; Sembolini, F.; De Petris, M.; Valdarnini, R.; Yepes, G.; Gottlöber, S.

2014-03-01

We present the X-ray properties and scaling relations of a large sample of clusters extracted from the Marenostrum MUltidark SImulations of galaxy Clusters (MUSIC) data set. We focus on a sub-sample of 179 clusters at redshift z ˜ 0.11, with 3.2 × 1014 h-1 M⊙ < Mvir < 2 × 1015 h-1 M⊙, complete in mass. We employed the X-ray photon simulator PHOX to obtain synthetic Chandra observations and derive observable-like global properties of the intracluster medium (ICM), as X-ray temperature (TX) and luminosity (LX). TX is found to slightly underestimate the true mass-weighted temperature, although tracing fairly well the cluster total mass. We also study the effects of TX on scaling relations with cluster intrinsic properties: total (M500 and gas Mg,500 mass; integrated Compton parameter (YSZ) of the Sunyaev-Zel'dovich (SZ) thermal effect; YX = Mg,500 TX. We confirm that YX is a very good mass proxy, with a scatter on M500-YX and YSZ-YX lower than 5 per cent. The study of scaling relations among X-ray, intrinsic and SZ properties indicates that simulated MUSIC clusters reasonably resemble the self-similar prediction, especially for correlations involving TX. The observational approach also allows for a more direct comparison with real clusters, from which we find deviations mainly due to the physical description of the ICM, affecting TX and, particularly, LX.

Ensemble clustering in visual working memory biases location memories and reduces the Weber noise of relative positions.

PubMed

Lew, Timothy F; Vul, Edward

2015-01-01

People seem to compute the ensemble statistics of objects and use this information to support the recall of individual objects in visual working memory. However, there are many different ways that hierarchical structure might be encoded. We examined the format of structured memories by asking subjects to recall the locations of objects arranged in different spatial clustering structures. Consistent with previous investigations of structured visual memory, subjects recalled objects biased toward the center of their clusters. Subjects also recalled locations more accurately when they were arranged in fewer clusters containing more objects, suggesting that subjects used the clustering structure of objects to aid recall. Furthermore, subjects had more difficulty recalling larger relative distances, consistent with subjects encoding the positions of objects relative to clusters and recalling them with magnitude-proportional (Weber) noise. Our results suggest that clustering improved the fidelity of recall by biasing the recall of locations toward cluster centers to compensate for uncertainty and by reducing the magnitude of encoded relative distances.

There is a need for new systemic sclerosis subset criteria. A content analytic approach.

PubMed

Johnson, S R; Soowamber, M L; Fransen, J; Khanna, D; Van Den Hoogen, F; Baron, M; Matucci-Cerinic, M; Denton, C P; Medsger, T A; Carreira, P E; Riemekasten, G; Distler, J; Gabrielli, A; Steen, V; Chung, L; Silver, R; Varga, J; Müller-Ladner, U; Vonk, M C; Walker, U A; Wollheim, F A; Herrick, A; Furst, D E; Czirjak, L; Kowal-Bielecka, O; Del Galdo, F; Cutolo, M; Hunzelmann, N; Murray, C D; Foeldvari, I; Mouthon, L; Damjanov, N; Kahaleh, B; Frech, T; Assassi, S; Saketkoo, L A; Pope, J E

2018-01-01

Systemic sclerosis (SSc) is heterogenous. The objectives of this study were to evaluate the purpose, strengths and limitations of existing SSc subset criteria, and identify ideas among experts about subsets. We conducted semi-structured interviews with randomly sampled international SSc experts. The interview transcripts underwent an iterative process with text deconstructed to single thought units until a saturated conceptual framework with coding was achieved and respondent occurrence tabulated. Serial cross-referential analyses of clusters were developed. Thirty experts from 13 countries were included; 67% were male, 63% were from Europe and 37% from North America; median experience of 22.5 years, with a median of 55 new SSc patients annually. Three thematic clusters regarding subsetting were identified: research and communication; management; and prognosis (prediction of internal organ involvement, survival). The strength of the limited/diffuse system was its ease of use, however 10% stated this system had marginal value. Shortcomings of the diffuse/limited classification were the risk of misclassification, predictions/generalizations did not always hold true, and that the elbow or knee threshold was arbitrary. Eighty-seven percent use more than 2 subsets including: SSc sine scleroderma, overlap conditions, antibody-determined subsets, speed of progression, and age of onset (juvenile, elderly). We have synthesized an international view of the construct of SSc subsets in the modern era. We found a number of factors underlying the construct of SSc subsets. Considerations for the next phase include rate of change and hierarchal clustering (e.g. limited/diffuse, then by antibodies).

Cheminformatics meets molecular mechanics: a combined application of knowledge-based pose scoring and physical force field-based hit scoring functions improves the accuracy of structure-based virtual screening.

PubMed

Hsieh, Jui-Hua; Yin, Shuangye; Wang, Xiang S; Liu, Shubin; Dokholyan, Nikolay V; Tropsha, Alexander

2012-01-23

Poor performance of scoring functions is a well-known bottleneck in structure-based virtual screening (VS), which is most frequently manifested in the scoring functions' inability to discriminate between true ligands vs known nonbinders (therefore designated as binding decoys). This deficiency leads to a large number of false positive hits resulting from VS. We have hypothesized that filtering out or penalizing docking poses recognized as non-native (i.e., pose decoys) should improve the performance of VS in terms of improved identification of true binders. Using several concepts from the field of cheminformatics, we have developed a novel approach to identifying pose decoys from an ensemble of poses generated by computational docking procedures. We demonstrate that the use of target-specific pose (scoring) filter in combination with a physical force field-based scoring function (MedusaScore) leads to significant improvement of hit rates in VS studies for 12 of the 13 benchmark sets from the clustered version of the Database of Useful Decoys (DUD). This new hybrid scoring function outperforms several conventional structure-based scoring functions, including XSCORE::HMSCORE, ChemScore, PLP, and Chemgauss3, in 6 out of 13 data sets at early stage of VS (up 1% decoys of the screening database). We compare our hybrid method with several novel VS methods that were recently reported to have good performances on the same DUD data sets. We find that the retrieved ligands using our method are chemically more diverse in comparison with two ligand-based methods (FieldScreen and FLAP::LBX). We also compare our method with FLAP::RBLB, a high-performance VS method that also utilizes both the receptor and the cognate ligand structures. Interestingly, we find that the top ligands retrieved using our method are highly complementary to those retrieved using FLAP::RBLB, hinting effective directions for best VS applications. We suggest that this integrative VS approach combining cheminformatics and molecular mechanics methodologies may be applied to a broad variety of protein targets to improve the outcome of structure-based drug discovery studies.

Analysis of the Structures and Properties of (GaSb)n (n = 4-9) Clusters through Density Functional Theory.

PubMed

Lu, Qi Liang; Luo, Qi Quan; Huang, Shou Guo; Li, Yi De; Wan, Jian Guo

2016-07-07

An optimization strategy combining global semiempirical quantum mechanical search with all-electron density functional theory was adopted to determine the lowest energy structure of (GaSb)n clusters up to n = 9. The growth pattern of the clusters differed from those of previously reported group III-V binary clusters. A cagelike configuration was found for cluster sizes n ≤ 7. The structure of (GaSb)6 deviated from that of other III-V clusters. Competition existed between core-shell and hollow cage structures of (GaSb)7. Novel noncagelike structures were energetically preferred over the cages for the (GaSb)8 and (GaSb)9 clusters. Electronic properties, such as vertical ionization potential, adiabatic electron affinities, HOMO-LUMO gaps, and average on-site charges on Ga or Sb atoms, as well as binding energies, were computed.

Global Efficiency of Structural Networks Mediates Cognitive Control in Mild Cognitive Impairment

PubMed Central

Berlot, Rok; Metzler-Baddeley, Claudia; Ikram, M. Arfan; Jones, Derek K.; O’Sullivan, Michael J.

2016-01-01

Background: Cognitive control has been linked to both the microstructure of individual tracts and the structure of whole-brain networks, but their relative contributions in health and disease remain unclear. Objective: To determine the contribution of both localized white matter tract damage and disruption of global network architecture to cognitive control, in older age and Mild Cognitive Impairment (MCI). Materials and Methods: Twenty-five patients with MCI and 20 age, sex, and intelligence-matched healthy volunteers were investigated with 3 Tesla structural magnetic resonance imaging (MRI). Cognitive control and episodic memory were evaluated with established tests. Structural network graphs were constructed from diffusion MRI-based whole-brain tractography. Their global measures were calculated using graph theory. Regression models utilized both global network metrics and microstructure of specific connections, known to be critical for each domain, to predict cognitive scores. Results: Global efficiency and the mean clustering coefficient of networks were reduced in MCI. Cognitive control was associated with global network topology. Episodic memory, in contrast, correlated with individual temporal tracts only. Relationships between cognitive control and network topology were attenuated by addition of single tract measures to regression models, consistent with a partial mediation effect. The mediation effect was stronger in MCI than healthy volunteers, explaining 23-36% of the effect of cingulum microstructure on cognitive control performance. Network clustering was a significant mediator in the relationship between tract microstructure and cognitive control in both groups. Conclusion: The status of critical connections and large-scale network topology are both important for maintenance of cognitive control in MCI. Mediation via large-scale networks is more important in patients with MCI than healthy volunteers. This effect is domain-specific, and true for cognitive control but not for episodic memory. Interventions to improve cognitive control will need to address both dysfunction of local circuitry and global network architecture to be maximally effective. PMID:28018208

Automated deconvolution of structured mixtures from heterogeneous tumor genomic data

PubMed Central

Roman, Theodore; Xie, Lu

2017-01-01

With increasing appreciation for the extent and importance of intratumor heterogeneity, much attention in cancer research has focused on profiling heterogeneity on a single patient level. Although true single-cell genomic technologies are rapidly improving, they remain too noisy and costly at present for population-level studies. Bulk sequencing remains the standard for population-scale tumor genomics, creating a need for computational tools to separate contributions of multiple tumor clones and assorted stromal and infiltrating cell populations to pooled genomic data. All such methods are limited to coarse approximations of only a few cell subpopulations, however. In prior work, we demonstrated the feasibility of improving cell type deconvolution by taking advantage of substructure in genomic mixtures via a strategy called simplicial complex unmixing. We improve on past work by introducing enhancements to automate learning of substructured genomic mixtures, with specific emphasis on genome-wide copy number variation (CNV) data, as well as the ability to process quantitative RNA expression data, and heterogeneous combinations of RNA and CNV data. We introduce methods for dimensionality estimation to better decompose mixture model substructure; fuzzy clustering to better identify substructure in sparse, noisy data; and automated model inference methods for other key model parameters. We further demonstrate their effectiveness in identifying mixture substructure in true breast cancer CNV data from the Cancer Genome Atlas (TCGA). Source code is available at https://github.com/tedroman/WSCUnmix PMID:29059177

The [(AI 2O 3) 2] - Anion Cluster: Electron Localization-Delocalization Isomerism

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sierka, Marek; Dobler, Jens; Sauer, Joachim

2009-10-05

Three-dimensional bulk alumina and its two-dimensional thin films show great structural diversity, posing considerable challenges to their experimental structural characterization and computational modeling. Recently, structural diversity has also been demonstrated for zerodimensional gas phase aluminum oxide clusters. Mass-selected clusters not only make systematic studies of the structural and electronic properties as a function of size possible, but lately have also emerged as powerful molecular models of complex surfaces and solid catalysts. In particular, the [(Al 2O 3) 3-5] + clusters were the first example of polynuclear maingroup metal oxide cluster that are able to thermally activate CH 4. Over themore » past decades gas phase aluminum oxide clusters have been extensively studied both experimentally and computationally, but definitive structural assignments were made for only a handful of them: the planar [Al 3O 3] - and [Al 5O 4] - cluster anions, and the [(Al 2O 3) 1-4(AlO)] + cluster cations. For stoichiometric clusters only the atomic structures of [(Al 2O 3) 4] +/0 have been nambiguously resolved. Here we report on the structures of the [(Al 2O 3) 2] -/0 clusters combining photoelectron spectroscopy (PES) and quantum chemical calculations employing a genetic algorithm as a global optimization technique. The [(Al 2O 3) 2] - cluster anion show energetically close lying but structurally distinct cage and sheet-like isomers which differ by delocalization/localization of the extra electron. The experimental results are crucial for benchmarking the different computational methods applied with respect to a proper description of electron localization and the relative energies for the isomers which will be of considerable value for future computational studies of aluminum oxide and related systems.« less

Leishmaniasis Gone Viral: Social Media and an Outbreak of Cutaneous Leishmaniasis.

PubMed

Mongkolrattanothai, Kanokporn; Nadipuram, Santhosh M; Krakowski, Andrew C; Stone, Margaret M; Krogstad, Paul; Lehman, Deborah

2016-09-01

This report details how social media communication was used in a group of teens to diagnose cutaneous leishmaniasis that they acquired during a trip to Israel. Their posts quickly brought the cluster to the attention of the teens and their parents, leading to prompt recognition of the true etiology of their lesions and appropriate treatment. © 2016 Wiley Periodicals, Inc.

CLUSTER DYNAMICS LARGELY SHAPES PROTOPLANETARY DISK SIZES

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vincke, Kirsten; Pfalzner, Susanne, E-mail: kvincke@mpifr-bonn.mpg.de

2016-09-01

To what degree the cluster environment influences the sizes of protoplanetary disks surrounding young stars is still an open question. This is particularly true for the short-lived clusters typical for the solar neighborhood, in which the stellar density and therefore the influence of the cluster environment change considerably over the first 10 Myr. In previous studies, the effect of the gas on the cluster dynamics has often been neglected; this is remedied here. Using the code NBody6++, we study the stellar dynamics in different developmental phases—embedded, expulsion, and expansion—including the gas, and quantify the effect of fly-bys on the diskmore » size. We concentrate on massive clusters (M {sub cl} ≥ 10{sup 3}–6 ∗ 10{sup 4} M {sub Sun}), which are representative for clusters like the Orion Nebula Cluster (ONC) or NGC 6611. We find that not only the stellar density but also the duration of the embedded phase matters. The densest clusters react fastest to the gas expulsion and drop quickly in density, here 98% of relevant encounters happen before gas expulsion. By contrast, disks in sparser clusters are initially less affected, but because these clusters expand more slowly, 13% of disks are truncated after gas expulsion. For ONC-like clusters, we find that disks larger than 500 au are usually affected by the environment, which corresponds to the observation that 200 au-sized disks are common. For NGC 6611-like clusters, disk sizes are cut-down on average to roughly 100 au. A testable hypothesis would be that the disks in the center of NGC 6611 should be on average ≈20 au and therefore considerably smaller than those in the ONC.« less

[Study of career motivators affecting the emotional labour of health care professionals in oncology].

PubMed

Szluha, Kornélia; Lazányi, Kornélia; Horváth, Akos; Szántó, János; Tóth, Judit; Hernádi, Zoltán; Póka, Róbert; Damjanovich, László; Garami, Zoltán; Fülöp, Balázs; Molnár, Péter

2008-03-01

In the course of their everyday work health care professionals (HCPs) often have to change their true feelings. The literature labels this performance as emotional labor. This article is presenting data on the characteristics of HCPs' most endangered by the negative consequences of emotional labor. Our simple choice question survey was conducted at Debrecen University Medical Healthcare Center with the help of 50 oncology HCPs volunteers. Nearly 90% of the HCPs examined change their true feelings in the course of work. It is very difficult to classify those threatened by the negative upshot of this emotional labor. Due to our research we found appalling differences of work motivation that were tightly interconnected with the respondents' emotional labor and their perceived role/emotional expectations. We succeeded in establishing three clusters and defining each cluster's characteristics. Figures suggest that only somewhat more than the half of the HCPs is authentic professional helper, and 45% of them does not or only slightly perceive the patients' demands concerning their work. Therefore, it is important that the work environment does not only assist the work of HCPs by professional means, but along emotional dimensions as well.

Hubble Space Telescope photometry of the central regions of Virgo Cluster elliptical galaxies. 1: Observations, discussion, and conclusions

NASA Technical Reports Server (NTRS)

Jaffe, Walter; Ford, Holland C.; O'Connell, Robert W.; Bosch, Frank C. Van Den; Ferrarese, Laura

1994-01-01

Using the Hubble Space Telescope we have observed at 10 pc resolution the nuclei of a luminosity-limited sample of 14 E and E/SO galaxies in the Virgo Cluster with magnitudes B(sub T) = 9.4 to 13.4. In this paper we present the images, and discuss the results of the detailed analysis of the surface photometry given in two companion papers. We find that the nuclear and near-nuclear morphologies confirm and strengthen the previously recognized dichotomy of 'E' galaxies into 'true' and 'disky' subtypes. The latter, usually classified E4 or later, often show a bright nuclear disk of radius approximately 100 pc. Essentially all early-type galaxies with -18 greater than M(sub B) greater than -20 are disky. Most true E galaxies are classified E4 or earlier. Most galaxies of both types show dust in the nuclear regions, the most remarkable example being a compact dust disk in NGC 4261. Other than dust, no anomalies were detected in the centers of the three galaxies in our sample which show clear kinematic evidence for a decoupled component.

Structural and electronic properties of Aun-xPtx (n = 2-14; x ⩽ n) clusters: The density functional theory investigation

NASA Astrophysics Data System (ADS)

Yuan, H. K.; Kuang, A. L.; Tian, C. L.; Chen, H.

2014-03-01

The structural evolutions and electronic properties of bimetallic Aun-xPtx (n = 2-14; x ⩽ n) clusters are investigated by using the density functional theory (DFT) with the generalized gradient approximation (GGA). The monatomic doping Aun-1Pt clusters are emphasized and compared with the corresponding pristine Aun clusters. The results reveal that the planar configurations are favored for both Aun-1Pt and Aun clusters with size up to n = 13, and the former often employ the substitution patterns based on the structures of the latter. The most stable clusters are Au6 and Au6Pt, which adopt regular planar triangle (D3h) and hexagon-ring (D6h) structures and can be regarded as the preferential building units in designing large clusters. For Pt-rich bimetallic clusters, their structures can be obtained from the substitution of Pt atoms by Au atoms from the Ptn structures, where Pt atoms assemble together and occupy the center yet Au atoms prefer the apex positions showing a segregation effect. With respect to pristine Au clusters, AunPt clusters exhibit somewhat weaker and less pronounced odd-even oscillations in the highest occupied and lowest unoccupied molecular-orbital gaps (HOMO-LUMO gap), electron affinity (EA), and ionization potential (IP) due to the partially released electron pairing effect. The analyses of electronic structure indicate that Pt atoms in AuPt clusters would delocalize their one 6s and one 5d electrons to contribute the electronic shell closure. The sp-d hybridizations as well as the d-d interactions between the host Au and dopant Pt atoms result in the enhanced stabilities of AuPt clusters.

Line-of-sight structure toward strong lensing galaxy clusters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bayliss, Matthew B.; Johnson, Traci; Sharon, Keren

2014-03-01

We present an analysis of the line-of-sight structure toward a sample of 10 strong lensing cluster cores. Structure is traced by groups that are identified spectroscopically in the redshift range, 0.1 ≤ z ≤ 0.9, and we measure the projected angular and comoving separations between each group and the primary strong lensing clusters in each corresponding line of sight. From these data we measure the distribution of projected angular separations between the primary strong lensing clusters and uncorrelated large-scale structure as traced by groups. We then compare the observed distribution of angular separations for our strong lensing selected lines ofmore » sight against the distribution of groups that is predicted for clusters lying along random lines of sight. There is clear evidence for an excess of structure along the line of sight at small angular separations (θ ≤ 6') along the strong lensing selected lines of sight, indicating that uncorrelated structure is a significant systematic that contributes to producing galaxy clusters with large cross sections for strong lensing. The prevalence of line-of-sight structure is one of several biases in strong lensing clusters that can potentially be folded into cosmological measurements using galaxy cluster samples. These results also have implications for current and future studies—such as the Hubble Space Telescope Frontier Fields—that make use of massive galaxy cluster lenses as precision cosmological telescopes; it is essential that the contribution of line-of-sight structure be carefully accounted for in the strong lens modeling of the cluster lenses.« less

Serial clustering of extratropical cyclones and relationship with NAO and jet intensity based on the IMILAST cyclone database

NASA Astrophysics Data System (ADS)

Ulbrich, Sven; Pinto, Joaquim G.; Economou, Theodoros; Stephenson, David B.; Karremann, Melanie K.; Shaffrey, Len C.

2017-04-01

Cyclone families are a frequent synoptic weather feature in the Euro-Atlantic area, particularly during wintertime. Given appropriate large-scale conditions, such series (clusters) of storms may cause large socio-economic impacts and cumulative losses. Recent studies analyzing reanalysis data using single cyclone tracking methods have shown that serial clustering of cyclones occurs on both flanks and downstream regions of the North Atlantic storm track. Based on winter (DJF) cyclone counts from the IMILAST cyclone database, we explore the representation of serial clustering in the ERA-Interim period and its relationship with the NAO-phase and jet intensity. With this aim, clustering is estimated by the dispersion of winter (DJF) cyclone passages for each grid point over the Euro-Atlantic area. Results indicate that clustering over the Eastern North Atlantic and Western Europe can be identified for all methods, although the exact location and the dispersion magnitude may vary. The relationship between clustering and (i) the NAO-phase and (ii) jet intensity over the North Atlantic is statistically evaluated. Results show that the NAO-index and the jet intensity show a strong contribution to clustering, even though some spread is found between methods. We conclude that the general features of clustering of extratropical cyclones over the North Atlantic and Western Europe are robust to the choice of tracking method. The same is true for the influence of the NAO and jet intensity on cyclone dispersion.

Density-Aware Clustering Based on Aggregated Heat Kernel and Its Transformation

DOE PAGES

Huang, Hao; Yoo, Shinjae; Yu, Dantong; ...

2015-06-01

Current spectral clustering algorithms suffer from the sensitivity to existing noise, and parameter scaling, and may not be aware of different density distributions across clusters. If these problems are left untreated, the consequent clustering results cannot accurately represent true data patterns, in particular, for complex real world datasets with heterogeneous densities. This paper aims to solve these problems by proposing a diffusion-based Aggregated Heat Kernel (AHK) to improve the clustering stability, and a Local Density Affinity Transformation (LDAT) to correct the bias originating from different cluster densities. AHK statistically\\ models the heat diffusion traces along the entire time scale, somore » it ensures robustness during clustering process, while LDAT probabilistically reveals local density of each instance and suppresses the local density bias in the affinity matrix. Our proposed framework integrates these two techniques systematically. As a result, not only does it provide an advanced noise-resisting and density-aware spectral mapping to the original dataset, but also demonstrates the stability during the processing of tuning the scaling parameter (which usually controls the range of neighborhood). Furthermore, our framework works well with the majority of similarity kernels, which ensures its applicability to many types of data and problem domains. The systematic experiments on different applications show that our proposed algorithms outperform state-of-the-art clustering algorithms for the data with heterogeneous density distributions, and achieve robust clustering performance with respect to tuning the scaling parameter and handling various levels and types of noise.« less

Structural, stability, and vibrational properties of BinPm clusters

NASA Astrophysics Data System (ADS)

Shen, Wanting; Han, Lihong; Liang, Dan; Zhang, Chunfang; Ruge, Quhe; Wang, Shumin; Lu, Pengfei

2018-04-01

An in-depth investigation is performed on stability mechanisms, electronic and optical properties of III-V semiconductor vapor phases clusters. First principles electronic structure calculations of CAM-B3LYP are performed on neutral BinPm (n + m ≤ 14) clusters. The geometrical evolution of all stable structures remains amorphous as the clusters size increases. Binding energies (BEs), energy gains and highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO-LUMO) gaps confirm that all four-atom structures of BinPm clusters have more stable optical properties. Orbitals composition and vibrational spectra of stable clusters are analyzed. Our calculations will contribute to the study of diluted bismuth alloys and compounds.

Hidden electronic rule in the “cluster-plus-glue-atom” model

PubMed Central

Du, Jinglian; Dong, Chuang; Melnik, Roderick; Kawazoe, Yoshiyuki; Wen, Bin

2016-01-01

Electrons and their interactions are intrinsic factors to affect the structure and properties of materials. Based on the “cluster-cluster-plus-glue-atom” model, an electron counting rule for complex metallic alloys (CMAs) has been revealed in this work (i. e. the CPGAMEC rule). Our results on the cluster structure and electron concentration of CMAs with apparent cluster features, indicate that the valence electrons’ number per unit cluster formula for these CMAs are specific constants of eight-multiples and twelve-multiples. It is thus termed as specific electrons cluster formula. This CPGAMEC rule has been demonstrated as a useful guidance to direct the design of CMAs with desired properties, while its practical applications and underlying mechanism have been illustrated on the basis of CMAs’ cluster structural features. Our investigation provides an aggregate picture with intriguing electronic rule and atomic structural features of CMAs. PMID:27642002

Principal Cluster Axes: A Projection Pursuit Index for the Preservation of Cluster Structures in the Presence of Data Reduction

ERIC Educational Resources Information Center

Steinley, Douglas; Brusco, Michael J.; Henson, Robert

2012-01-01

A measure of "clusterability" serves as the basis of a new methodology designed to preserve cluster structure in a reduced dimensional space. Similar to principal component analysis, which finds the direction of maximal variance in multivariate space, principal cluster axes find the direction of maximum clusterability in multivariate space.…

Equilibrium geometries, electronic and magnetic properties of small AunNi- (n = 1-9) clusters

NASA Astrophysics Data System (ADS)

Tang, Cui-Ming; Chen, Xiao-Xu; Yang, Xiang-Dong

2014-05-01

Geometrical, electronic and magnetic properties of small AunNi- (n = 1-9) clusters have been investigated based on density functional theory (DFT) at PW91P86 level. An extensive structural search shows that the relative stable structures of AunNi- (n = 1-9) clusters adopt 2D structure for n = 1-5, 7 and 3D structure for n = 6, 8-9. And the substitution of a Ni atom for an Au atom in the Au-n+1 cluster obviously changes the structure of the host cluster. Moreover, an odd-even alternation phenomenon has been found for HOMO-LUMO energy gaps, indicating that the relative stable structures of the AunNi- clusters with odd-numbered gold atoms have a higher relative stability. Finally, the natural population analysis (NPA) and the vertical detachment energies (VDE) are studied, respectively. The theoretical values of VDE are reported for the first time to our best knowledge.

Atomically precise cluster catalysis towards quantum controlled catalysts

PubMed Central

Watanabe, Yoshihide

2014-01-01

Catalysis of atomically precise clusters supported on a substrate is reviewed in relation to the type of reactions. The catalytic activity of supported clusters has generally been discussed in terms of electronic structure. Several lines of evidence have indicated that the electronic structure of clusters and the geometry of clusters on a support, including the accompanying cluster-support interaction, are strongly correlated with catalytic activity. The electronic states of small clusters would be easily affected by cluster–support interactions. Several studies have suggested that it is possible to tune the electronic structure through atomic control of the cluster size. It is promising to tune not only the number of cluster atoms, but also the hybridization between the electronic states of the adsorbed reactant molecules and clusters in order to realize a quantum-controlled catalyst. PMID:27877723

Where Water Is Oxidized to Dioxygen: Structure of the Photosynthetic Mn4Ca Cluster

PubMed Central

Yano, Junko; Kern, Jan; Sauer, Kenneth; Latimer, Matthew J.; Pushkar, Yulia; Biesiadka, Jacek; Loll, Bernhard; Saenger, Wolfram; Messinger, Johannes; Zouni, Athina; Yachandra, Vittal K.

2014-01-01

The oxidation of water to dioxygen is catalyzed within photosystem II (PSII) by a Mn4Ca cluster, the structure of which remains elusive. Polarized extended x-ray absorption fine structure (EXAFS) measurements on PSII single crystals constrain the Mn4Ca cluster geometry to a set of three similar high-resolution structures. Combining polarized EXAFS and x-ray diffraction data, the cluster was placed within PSII, taking into account the overall trend of the electron density of the metal site and the putative ligands. The structure of the cluster from the present study is unlike either the 3.0 or 3.5 angstrom–resolution x-ray structures or other previously proposed models. PMID:17082458

A Hierarchical Clustering Methodology for the Estimation of Toxicity

EPA Science Inventory

A Quantitative Structure Activity Relationship (QSAR) methodology based on hierarchical clustering was developed to predict toxicological endpoints. This methodology utilizes Ward's method to divide a training set into a series of structurally similar clusters. The structural sim...

Exploring the atomic structure of 1.8nm monolayer-protected gold clusters with aberration-corrected STEM.

PubMed

Liu, Jian; Jian, Nan; Ornelas, Isabel; Pattison, Alexander J; Lahtinen, Tanja; Salorinne, Kirsi; Häkkinen, Hannu; Palmer, Richard E

2017-05-01

Monolayer-protected (MP) Au clusters present attractive quantum systems with a range of potential applications e.g. in catalysis. Knowledge of the atomic structure is needed to obtain a full understanding of their intriguing physical and chemical properties. Here we employed aberration-corrected scanning transmission electron microscopy (ac-STEM), combined with multislice simulations, to make a round-robin investigation of the atomic structure of chemically synthesised clusters with nominal composition Au 144 (SCH 2 CH 2 Ph) 60 provided by two different research groups. The MP Au clusters were "weighed" by the atom counting method, based on their integrated intensities in the high angle annular dark field (HAADF) regime and calibrated exponent of the Z dependence. For atomic structure analysis, we compared experimental images of hundreds of clusters, with atomic resolution, against a variety of structural models. Across the size range 123-151 atoms, only 3% of clusters matched the theoretically predicted Au 144 (SR) 60 structure, while a large proportion of the clusters were amorphous (i.e. did not match any model structure). However, a distinct ring-dot feature, characteristic of local icosahedral symmetry, was observed in about 20% of the clusters. Copyright © 2017. Published by Elsevier B.V.

Calculation of the structure of carbon clusters based on fullerene-like C24 and C48 molecules

NASA Astrophysics Data System (ADS)

Krylova, K. A.; Baimova, Yu. A.; Dmitriev, S. V.; Mulyukov, R. R.

2016-02-01

Equilibrium structures obtained by linking with valence bonds the carbon carcasses of two fullerene-like molecules have been studied by molecular dynamics simulation. In free fullerene, carbon atoms form sp 2 hybridized bonds, but at places of links between fullerenes, sp 3 hybridized bonds are formed, which determines the changes in the properties of such structures. In the literature, the topology of diamond-like phases is described, but equilibrium clusters based on fullerene-like molecules are underexplored. The right angles between the C-C bonds are energetically unfavorable, and the reduction in the energy of clusters in the process of relaxation is connected with the optimization of valence angles, which leads to a reduction in the symmetry of clusters and, in a number of cases, even to disruption of some valence bonds. It is shown that different fashions of linking two fullerenes result in the formation of clusters with different structures and energies. Different initial conditions can lead to different configurations of clusters with the same topology. Among the analyzed clusters, a structure with the minimum potential energy per atom was found. The results of this work contribute to the study of the real structure of carbon clusters.

Structural features of small benzene clusters (C6H6)n (n ≤ 30) as investigated with the all-atom OPLS potential.

PubMed

Takeuchi, Hiroshi

2012-10-18

The structures of the simplest aromatic clusters, benzene clusters (C(6)H(6))(n), are not well elucidated. In the present study, benzene clusters (C(6)H(6))(n) (n ≤ 30) were investigated with the all-atom optimized parameters for liquid simulation (OPLS) potential. The global minima and low-lying minima of the benzene clusters were searched with the heuristic method combined with geometrical perturbations. The structural features and growth sequence of the clusters were examined by carrying out local structure analyses and structural similarity evaluation with rotational constants. Because of the anisotropic interaction between the benzene molecules, the local structures consisting of 13 molecules are considerably deviated from regular icosahedron, and the geometries of some of the clusters are inconsistent with the shapes constructed by the interior molecules. The distribution of the angle between the lines normal to two neighboring benzene rings is anisotropic in the clusters, whereas that in the liquid benzene is nearly isotropic. The geometries and energies of the low-lying configurations and the saddle points between them suggest that most of the configurations previously detected in supersonic expansions take different orientations for one to four neighboring molecules.

The Effects of Environmental Characteristics on the Structure of Hospital Clusters.

ERIC Educational Resources Information Center

Fennell, Mary L.

1980-01-01

The population ecology view that variation in sets or clusters of organizations should be isomorphic with variation in cluster environment was used to explain structural variation among hospital clusters. Cluster differentiation seems to be casually affected by range of services, average hospital size, and the periodic closing of hospitals.…

Is It Homogeneous or Heterogeneous Catalysis Derived from [RhCp*Cl2]2? In Operando-XAFS, Kinetic and Crucial Kinetic Poisoning Evidence for Subnanometer Rh4 Cluster-Based Benzene Hydrogenation Catalysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bayram, Ercan; Linehan, John C.; Fulton, John L.

2011-11-23

Determining the true, kinetically dominant catalytically active species, in the classic benzene hydrogenation system pioneered by Maitlis and co-workers 34 years ago starting with [RhCp*Cl2]2 (Cp* = [{eta}5-C5(CH3)5]), has proven to be one of the most challenging case studies in the quest to distinguish single-metal-based 'homogeneous' from polymetallic, 'heterogeneous' catalysis. The reason, this study will show, is the previous failure to use the proper combination of (i) operando spectroscopy to determine the dominant form(s) of the precatalyst's mass under catalysis (i.e., operating) conditions, plus then and crucially also (ii) the previous lack of the necessary kinetic studies, catalysis being amore » 'wholly kinetic phenomenon' as J. Halpern long ago noted. An important contribution from this study will be to reveal the power of quantitiative kinetic poisoning experiments for distinguishing single-metal, or in this case subnanometer Rh4 cluster-based catalysis from larger, polymetallic Rh(0)n nanoparticle catalysis, at least under favorable conditions. The combined operando-XAFS (X-ray absorption fine structure) spectroscopy and kinetic evidences provide a compelling case for Rh4-based, with average stoichiometry 'Rh4Cp*2.4Cl4Hc', benzene hydrogenation catalysis in 2-propanol with added Et3N and at 100 C and 50 atm initial H2 pressure. The results also reveal, however, that if even ca. 1.4% of the total soluble Rh(0)n had formed nanoparticles, then those Rh(0)n nanoparticles would have been able to account for all the observed benzene hydrogenation catalytic rate (using commercial, ca. 2 nm, polyethyleneglycol-dodecylether hydrosol stabilized Rh(0)n nanoparticles as a model system). The results 'especially the poisoning methodology developed and employed' are of significant, broader interest since determining the nature of the true catalyst continues to be a central, often vexing issue in any and all catalytic reactions. The results are also of fundamental interest in that they add to a growing body of evidence indicating that certain, appropriately ligated, coordinatively unsaturated, subnanometer M4 transition-metal clusters can be relatively robust catalysts. Also demonstrated herein is that Rh4 clusters are poisoned by Hg(0), demonstrating for the first time that the classic Hg(0) poisoning test of 'homogeneous' vs 'heterogeneous'catalysts cannot distinguish Rh4-based subnanometer catalysts from Rh(0)n nanoparticle catalysts, at least for the present examples of these two specific, Rh-based catalysts.« less

TreeCmp: Comparison of Trees in Polynomial Time

PubMed Central

Bogdanowicz, Damian; Giaro, Krzysztof; Wróbel, Borys

2012-01-01

When a phylogenetic reconstruction does not result in one tree but in several, tree metrics permit finding out how far the reconstructed trees are from one another. They also permit to assess the accuracy of a reconstruction if a true tree is known. TreeCmp implements eight metrics that can be calculated in polynomial time for arbitrary (not only bifurcating) trees: four for unrooted (Matching Split metric, which we have recently proposed, Robinson-Foulds, Path Difference, Quartet) and four for rooted trees (Matching Cluster, Robinson-Foulds cluster, Nodal Splitted and Triple). TreeCmp is the first implementation of Matching Split/Cluster metrics and the first efficient and convenient implementation of Nodal Splitted. It allows to compare relatively large trees. We provide an example of the application of TreeCmp to compare the accuracy of ten approaches to phylogenetic reconstruction with trees up to 5000 external nodes, using a measure of accuracy based on normalized similarity between trees.

Triosmium Clusters on a Support: Determination of Structure by X-Ray Absorption Spectroscopy and High-Resolution Microscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shareghe, Mehraeen; Chi, Miaofang; Browning, Nigel D.

2011-01-01

The structures of small, robust metal clusters on a solid support were determined by a combination of spectroscopic and microscopic methods: extended X-ray absorption fine structure (EXAFS) spectroscopy, scanning transmission electron microscopy (STEM), and aberration-corrected STEM. The samples were synthesized from [Os{sub 3}(CO){sub 12}] on MgO powder to provide supported clusters intended to be triosmium. The results demonstrate that the supported clusters are robust in the absence of oxidants. Conventional high-angle annular dark-field (HAADF) STEM images demonstrate a high degree of uniformity of the clusters, with root-mean-square (rms) radii of 2.03 {+-} 0.06 {angstrom}. The EXAFS OsOs coordination number ofmore » 2.1 {+-} 0.4 confirms the presence of triosmium clusters on average and correspondingly determines an average rms cluster radius of 2.02 {+-} 0.04 {angstrom}. The high-resolution STEM images show the individual Os atoms in the clusters, confirming the triangular structures of their frames and determining OsOs distances of 2.80 {+-} 0.14 {angstrom}, matching the EXAFS value of 2.89 {+-} 0.06 {angstrom}. IR and EXAFS spectra demonstrate the presence of CO ligands on the clusters. This set of techniques is recommended as optimal for detailed and reliable structural characterization of supported clusters.« less

Consistency of Cluster Analysis for Cognitive Diagnosis: The Reduced Reparameterized Unified Model and the General Diagnostic Model.

PubMed

Chiu, Chia-Yi; Köhn, Hans-Friedrich

2016-09-01

The asymptotic classification theory of cognitive diagnosis (ACTCD) provided the theoretical foundation for using clustering methods that do not rely on a parametric statistical model for assigning examinees to proficiency classes. Like general diagnostic classification models, clustering methods can be useful in situations where the true diagnostic classification model (DCM) underlying the data is unknown and possibly misspecified, or the items of a test conform to a mix of multiple DCMs. Clustering methods can also be an option when fitting advanced and complex DCMs encounters computational difficulties. These can range from the use of excessive CPU times to plain computational infeasibility. However, the propositions of the ACTCD have only been proven for the Deterministic Input Noisy Output "AND" gate (DINA) model and the Deterministic Input Noisy Output "OR" gate (DINO) model. For other DCMs, there does not exist a theoretical justification to use clustering for assigning examinees to proficiency classes. But if clustering is to be used legitimately, then the ACTCD must cover a larger number of DCMs than just the DINA model and the DINO model. Thus, the purpose of this article is to prove the theoretical propositions of the ACTCD for two other important DCMs, the Reduced Reparameterized Unified Model and the General Diagnostic Model.

Morphological estimators on Sunyaev-Zel'dovich maps of MUSIC clusters of galaxies

NASA Astrophysics Data System (ADS)

Cialone, Giammarco; De Petris, Marco; Sembolini, Federico; Yepes, Gustavo; Baldi, Anna Silvia; Rasia, Elena

2018-06-01

The determination of the morphology of galaxy clusters has important repercussions for cosmological and astrophysical studies of them. In this paper, we address the morphological characterization of synthetic maps of the Sunyaev-Zel'dovich (SZ) effect for a sample of 258 massive clusters (Mvir > 5 × 1014 h-1 M⊙ at z = 0), extracted from the MUSIC hydrodynamical simulations. Specifically, we use five known morphological parameters (which are already used in X-ray) and two newly introduced ones, and we combine them in a single parameter. We analyse two sets of simulations obtained with different prescriptions of the gas physics (non-radiative and with cooling, star formation and stellar feedback) at four red shifts between 0.43 and 0.82. For each parameter, we test its stability and efficiency in discriminating the true cluster dynamical state, measured by theoretical indicators. The combined parameter is more efficient at discriminating between relaxed and disturbed clusters. This parameter had a mild correlation with the hydrostatic mass (˜0.3) and a strong correlation (˜0.8) with the offset between the SZ centroid and the cluster centre of mass. The latter quantity is, thus, the most accessible and efficient indicator of the dynamical state for SZ studies.

Vitamin and mineral supplement users. Do they have healthy or unhealthy dietary behaviours?

PubMed

van der Horst, Klazine; Siegrist, Michael

2011-12-01

It is unknown whether people use vitamin and mineral supplements (VMS) to compensate for unhealthy diets, or people whom already have a healthy diet use VMS. Therefore, this study aimed to examine correlates of VMS use and whether VMS users can be categorised into specific clusters based on dietary lifestyle variables. The data used came from the Swiss Food Panel questionnaire for 2010. The sample consisted of 6189 respondents, mean age was 54 years and 47.6% were males. Data was analysed with logistic regression analysis and hierarchical cluster analysis. The results revealed that for VMS use, gender, age, education, chronic illness, health consciousness, benefits of fortification, convenience food and sugar-sweetened beverage consumption were of importance. Cluster analysis revealed three clusters (1) healthy diet, (2) unhealthy diet and (3) modest diet. Compared to non-users a higher percentage of VMS users was categorised in the healthy cluster and a lower percentage in the unhealthy cluster. More VMS-users were categorised as having an unhealthy diet (31.4%) than having a healthy diet (20.6%). The results suggest that both hypotheses-VMS are used by people with unhealthy diets and by people who least need them-hold true meaning. Copyright © 2011. Published by Elsevier Ltd.

Identifying and Assessing Interesting Subgroups in a Heterogeneous Population

PubMed Central

Lee, Woojoo; Alexeyenko, Andrey; Pernemalm, Maria; Guegan, Justine; Dessen, Philippe; Lazar, Vladimir; Lehtiö, Janne; Pawitan, Yudi

2015-01-01

Biological heterogeneity is common in many diseases and it is often the reason for therapeutic failures. Thus, there is great interest in classifying a disease into subtypes that have clinical significance in terms of prognosis or therapy response. One of the most popular methods to uncover unrecognized subtypes is cluster analysis. However, classical clustering methods such as k-means clustering or hierarchical clustering are not guaranteed to produce clinically interesting subtypes. This could be because the main statistical variability—the basis of cluster generation—is dominated by genes not associated with the clinical phenotype of interest. Furthermore, a strong prognostic factor might be relevant for a certain subgroup but not for the whole population; thus an analysis of the whole sample may not reveal this prognostic factor. To address these problems we investigate methods to identify and assess clinically interesting subgroups in a heterogeneous population. The identification step uses a clustering algorithm and to assess significance we use a false discovery rate- (FDR-) based measure. Under the heterogeneity condition the standard FDR estimate is shown to overestimate the true FDR value, but this is remedied by an improved FDR estimation procedure. As illustrations, two real data examples from gene expression studies of lung cancer are provided. PMID:26339613

Structural properties and glass transition in Aln clusters

NASA Astrophysics Data System (ADS)

Sun, D. Y.; Gong, X. G.

1998-02-01

We have studied the structural and dynamical properties of several Aln clusters by the molecular-dynamics method combined with simulated annealing. The well-fitted glue potential is used to describe the interatomic interaction. The obtained atomic structures for n=13, 55, and 147 are in agreement with results from ab initio calculations. Our results have demonstrated that the disordered cluster Al43 can be considered as a glass cluster. The obtained thermal properties of glass cluster Al43 are clearly different from the results for high-symmetry clusters, its melting behavior has properties similar to those of a glass solid. The present studies also show that the surface melting behavior does not exist in the studied Aln clusters.

Structural and electronic properties Te62+ and Te82+: A DFT study

NASA Astrophysics Data System (ADS)

Sharma, Tamanna; Tamboli, Rohit; Kanhere, D. G.; Sharma, Raman

2018-05-01

Structural and electronic properties of Tellurium cluster (Ten) and their cations (Ten2+) (n = 6, 8) have been studied theoretically using VASP within generalized gradient approximation. Ground state geometries and higher energy isomers of these clusters have been examined on the basis of total free energy calculations. Lowest energy isomers of neutral clusters are ring like structures whereas the lowest energy isomers of cations are polyhedral cages. HOMO-LUMO gap in cationic clusters is small compared to its neutral clusters. Removal of two electrons from the neutral cluster raises the free energy. Analysis of free energy, HOMO-LUMO gap and density of states (DOS) show that neutral cluster are more stable than their cations.

Clustering Aspects in Nuclear Structure and Collisions

NASA Astrophysics Data System (ADS)

Horiuchi, H.

Four topics on nuclear clustering are discussed. The first subject is about the cluster formation in dilute matter which we think is now observed in heavy ion collisions at hundreds MeV/nucleon. The second subject is about our new proposal of the existense of alpha condensed states in light nuclei. Two other subjects are both about the clustering in neutron-rich nuclei. One is the cluster structures in neutron-rich Be and B isotopes. In these isotopes, the clustering prevails as fundamental characters of nuclear structure. The other is the report of our recent study about the possible relation of the clustering with the breaking of the neutron magic number N=20 in 32Mg and 30Ne.

Structures of small Pd Pt bimetallic clusters by Monte Carlo simulation

NASA Astrophysics Data System (ADS)

Cheng, Daojian; Huang, Shiping; Wang, Wenchuan

2006-11-01

Segregation phenomena of Pd-Pt bimetallic clusters with icosahedral and decahedral structures are investigated by using Monte Carlo method based on the second-moment approximation of the tight-binding (TB-SMA) potentials. The simulation results indicate that the Pd atoms generally lie on the surface of the smaller clusters. The three-shell onion-like structures are observed in 55-atom Pd-Pt bimetallic clusters, in which a single Pd atom is located in the center, and the Pt atoms are in the middle shell, while the Pd atoms are enriched on the surface. With the increase of Pd mole fraction in 55-atom Pd-Pt bimetallic clusters, the Pd atoms occupy the vertices of clusters first, then edge and center sites, and finally the interior shell. It is noticed that some decahedral structures can be transformed into the icosahedron-like structure at 300 and 500 K. Comparisons are made with previous experiments and theoretical studies of Pd-Pt bimetallic clusters.

A Photometric Search for Planets in the Open Cluster NGC 7086

NASA Astrophysics Data System (ADS)

Rosvick, Joanne M.; Robb, Russell

2006-12-01

In an attempt to discover short-period, Jupiter-mass planets orbiting solar-type stars in open clusters, we searched for planetary transits in the populous and relatively unstudied open cluster NGC 7086. A color-magnitude diagram constructed from new B and V photometry is presented, along with revised estimates of the cluster's color excess, distance modulus, and age. Several turnoff stars were observed spectroscopically in order to determine a color excess of E(B-V)=0.83+/-0.02. Empirically fitting the main sequences of two young open clusters and the semiempirical zero-age main sequence of Vandenberg and Poll yielded a distance modulus of (V-MV)=13.4+/-0.3 mag. This corresponds to a true distance modulus of (m-M)0=10.8 mag or a distance of 1.5 kpc to NGC 7086. These values were used with isochrones from the Padova group to obtain a cluster age of 100 Myr. Eleven nights of R-band photometry were used to search for planetary transits. Differential magnitudes were constructed for each star in the cluster. Light curves for each star were produced on a night-to-night basis and inspected for variability. No planetary transits were apparent; however, some interesting variable stars were discovered: a pulsating variable that appears to be a member of the γ Dor class and four possible eclipsing binary stars, one of which actually may be a multiple system.

MEASURING THE LUMINOSITY AND VIRIAL BLACK HOLE MASS DEPENDENCE OF QUASAR–GALAXY CLUSTERING AT z ∼ 0.8

DOE Office of Scientific and Technical Information (OSTI.GOV)

Krolewski, Alex G.; Eisenstein, Daniel J., E-mail: akrolewski@college.harvard.edu

2015-04-10

We study the dependence of quasar clustering on quasar luminosity and black hole mass by measuring the angular overdensity of photometrically selected galaxies imaged by the Wide-field Infrared Survey Explorer (WISE) about z ∼ 0.8 quasars from SDSS. By measuring the quasar–galaxy cross-correlation function and using photometrically selected galaxies, we achieve a higher density of tracer objects and a more sensitive detection of clustering than measurements of the quasar autocorrelation function. We test models of quasar formation and evolution by measuring the luminosity dependence of clustering amplitude. We find a significant overdensity of WISE galaxies about z ∼ 0.8 quasarsmore » at 0.2–6.4 h{sup −1} Mpc in projected comoving separation. We find no appreciable increase in clustering amplitude with quasar luminosity across a decade in luminosity, and a power-law fit between luminosity and clustering amplitude gives an exponent of −0.01 ± 0.06 (1 σ error). We also fail to find a significant relationship between clustering amplitude and black hole mass, although our dynamic range in true mass is suppressed due to the large uncertainties in virial black hole mass estimates. Our results indicate that a small range in host dark matter halo mass maps to a large range in quasar luminosity.« less

Neutral and charged gallium clusters: structures, physical properties and implications for the melting features

NASA Astrophysics Data System (ADS)

Núñez, Sara; López, José M.; Aguado, Andrés

2012-09-01

We report the putative Global Minimum (GM) structures and electronic properties of GaN+, GaN and GaN- clusters with N = 13-37 atoms, obtained from first-principles density functional theory structural optimizations. The calculations include spin polarization and employ an exchange-correlation functional which accounts for van der Waals dispersion interactions (vdW-DFT). We find a wide diversity of structural motifs within the located GM, including decahedral, polyicosahedral, polytetrahedral and layered structures. The GM structures are also extremely sensitive to the number of electrons in the cluster, so that the structures of neutral and charged clusters differ for most sizes. The main magic numbers (clusters with an enhanced stability) are identified and interpreted in terms of electronic and geometric shell closings. The theoretical results are consistent with experimental abundance mass spectra of GaN+ and with photoelectron spectra of GaN-. The size dependence of the latent heats of melting, the shape of the heat capacity peaks, and the temperature dependence of the collision cross-sections, all measured for GaN+ clusters, are properly interpreted in terms of the calculated cohesive energies, spectra of configurational excitations, and cluster shapes, respectively. The transition from ``non-melter'' to ``magic-melter'' behaviour, experimentally observed between Ga30+ and Ga31+, is traced back to a strong geometry change. Finally, the higher-than-bulk melting temperatures of gallium clusters are correlated with a more typically metallic behaviour of the clusters as compared to the bulk, contrary to previous theoretical claims.We report the putative Global Minimum (GM) structures and electronic properties of GaN+, GaN and GaN- clusters with N = 13-37 atoms, obtained from first-principles density functional theory structural optimizations. The calculations include spin polarization and employ an exchange-correlation functional which accounts for van der Waals dispersion interactions (vdW-DFT). We find a wide diversity of structural motifs within the located GM, including decahedral, polyicosahedral, polytetrahedral and layered structures. The GM structures are also extremely sensitive to the number of electrons in the cluster, so that the structures of neutral and charged clusters differ for most sizes. The main magic numbers (clusters with an enhanced stability) are identified and interpreted in terms of electronic and geometric shell closings. The theoretical results are consistent with experimental abundance mass spectra of GaN+ and with photoelectron spectra of GaN-. The size dependence of the latent heats of melting, the shape of the heat capacity peaks, and the temperature dependence of the collision cross-sections, all measured for GaN+ clusters, are properly interpreted in terms of the calculated cohesive energies, spectra of configurational excitations, and cluster shapes, respectively. The transition from ``non-melter'' to ``magic-melter'' behaviour, experimentally observed between Ga30+ and Ga31+, is traced back to a strong geometry change. Finally, the higher-than-bulk melting temperatures of gallium clusters are correlated with a more typically metallic behaviour of the clusters as compared to the bulk, contrary to previous theoretical claims. Electronic supplementary information (ESI) available: Atomic coordinates (in xyz format and Å units) and point group symmetries for the global minimum structures reported in this paper. See DOI: 10.1039/c2nr31222k

Boron Nitride-supported Sub-nanometer Pd 6 Clusters for Formic Acid Decomposition: A DFT Study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schimmenti, Roberto; Cortese, Remedios; Duca, Dario

A periodic, self-consistent planewave DFT study was carried out to explore the potential use of Pd 6 clusters supported on a boron nitride sheet as a catalyst for the selective decomposition of formic acid (HCOOH) to CO 2 and H 2. The competition between formate (HCOO) and carboxyl (COOH) paths on catalytic sites, with different proximities to the support, was studied. Based on energetics alone, the reaction may mainly follow the HCOO route. Slightly lower activation energies were found at the lateral sites of the cluster as compared to top face sites. This is particularly true for the bidentate tomore » monodentate HCOO conversion. Through comparison of results with similar studies on HCOOH decomposition on extended Pd surfaces, it was demonstrated that the existence of undercoordinated sites in the sub-nanometer cluster could play a key role in preferentially stabilizing HCOO over COOH, which is a common CO precursor in this reaction. A hydrogen spillover mechanism was also investigated; migration toward the boron nitride support is not favorable, at least in the early stages of the reaction. However, hydrogen diffusion on the cluster has low barriers compared to those involved in formic acid decomposition.« less

Boron Nitride-supported Sub-nanometer Pd 6 Clusters for Formic Acid Decomposition: A DFT Study

DOE PAGES

Schimmenti, Roberto; Cortese, Remedios; Duca, Dario; ...

2017-04-25

A periodic, self-consistent planewave DFT study was carried out to explore the potential use of Pd 6 clusters supported on a boron nitride sheet as a catalyst for the selective decomposition of formic acid (HCOOH) to CO 2 and H 2. The competition between formate (HCOO) and carboxyl (COOH) paths on catalytic sites, with different proximities to the support, was studied. Based on energetics alone, the reaction may mainly follow the HCOO route. Slightly lower activation energies were found at the lateral sites of the cluster as compared to top face sites. This is particularly true for the bidentate tomore » monodentate HCOO conversion. Through comparison of results with similar studies on HCOOH decomposition on extended Pd surfaces, it was demonstrated that the existence of undercoordinated sites in the sub-nanometer cluster could play a key role in preferentially stabilizing HCOO over COOH, which is a common CO precursor in this reaction. A hydrogen spillover mechanism was also investigated; migration toward the boron nitride support is not favorable, at least in the early stages of the reaction. However, hydrogen diffusion on the cluster has low barriers compared to those involved in formic acid decomposition.« less

A Geometric and Electrostatic Study of the [4Fe-4S] Cluster of Adenosine-5´-Phosphosulfate Reductase from Broken Symmetry Density Functional Calculations and Extended X-ray Absorption Fine Structure Spectroscopy

PubMed Central

Bhave, Devayani P.; Han, Wen-Ge; Pazicni, Samuel; Penner-Hahn, James E.; Carroll, Kate S.; Noodleman, Louis

2011-01-01

Adenosine-5’-phosphosulfate reductase (APSR) is an iron-sulfur protein that catalyses the reduction of adenosine-5’-phosphosulfate (APS) to sulfite. APSR coordinates to a [4Fe-4S] cluster via a conserved CC-X~80-CXXC motif and the cluster is essential for catalysis. Despite extensive functional, structural and spectroscopic studies, the exact role of the iron-sulfur cluster in APS reduction remains unknown. To gain an understanding into the role of the cluster, density functional theory (DFT) analysis and extended X-ray fine structure spectroscopy (EXAFS) have been performed to reveal insights into the coordination, geometry and electrostatics of the [4Fe-4S] cluster. XANES data confirms that the cluster is in the [4Fe-4S]2+ state in both native and substrate-bound APSR while EXAFS data recorded at ~0.1 Å resolution indicates that there is no significant change in the structure of the [4Fe-4S] cluster between the native and substrate-bound forms of the protein. On the other hand, DFT calculations provide an insight into the subtle differences between the geometry of the cluster in the native and APS-bound forms of APSR. A comparison between models with and without the tandem cysteine pair coordination of the cluster suggests a role for the unique coordination in facilitating a compact geometric structure and ‘fine-tuning’ the electronic structure to prevent reduction of the cluster. Further, calculations using models in which residue Lys144 is mutated to Ala confirm the finding that Lys144 serves as a crucial link in the interactions involving the [4Fe-4S] cluster and APS. PMID:21678934

Clusternomics: Integrative context-dependent clustering for heterogeneous datasets

PubMed Central

Wernisch, Lorenz

2017-01-01

Integrative clustering is used to identify groups of samples by jointly analysing multiple datasets describing the same set of biological samples, such as gene expression, copy number, methylation etc. Most existing algorithms for integrative clustering assume that there is a shared consistent set of clusters across all datasets, and most of the data samples follow this structure. However in practice, the structure across heterogeneous datasets can be more varied, with clusters being joined in some datasets and separated in others. In this paper, we present a probabilistic clustering method to identify groups across datasets that do not share the same cluster structure. The proposed algorithm, Clusternomics, identifies groups of samples that share their global behaviour across heterogeneous datasets. The algorithm models clusters on the level of individual datasets, while also extracting global structure that arises from the local cluster assignments. Clusters on both the local and the global level are modelled using a hierarchical Dirichlet mixture model to identify structure on both levels. We evaluated the model both on simulated and on real-world datasets. The simulated data exemplifies datasets with varying degrees of common structure. In such a setting Clusternomics outperforms existing algorithms for integrative and consensus clustering. In a real-world application, we used the algorithm for cancer subtyping, identifying subtypes of cancer from heterogeneous datasets. We applied the algorithm to TCGA breast cancer dataset, integrating gene expression, miRNA expression, DNA methylation and proteomics. The algorithm extracted clinically meaningful clusters with significantly different survival probabilities. We also evaluated the algorithm on lung and kidney cancer TCGA datasets with high dimensionality, again showing clinically significant results and scalability of the algorithm. PMID:29036190

Clusternomics: Integrative context-dependent clustering for heterogeneous datasets.

PubMed

Gabasova, Evelina; Reid, John; Wernisch, Lorenz

2017-10-01

Integrative clustering is used to identify groups of samples by jointly analysing multiple datasets describing the same set of biological samples, such as gene expression, copy number, methylation etc. Most existing algorithms for integrative clustering assume that there is a shared consistent set of clusters across all datasets, and most of the data samples follow this structure. However in practice, the structure across heterogeneous datasets can be more varied, with clusters being joined in some datasets and separated in others. In this paper, we present a probabilistic clustering method to identify groups across datasets that do not share the same cluster structure. The proposed algorithm, Clusternomics, identifies groups of samples that share their global behaviour across heterogeneous datasets. The algorithm models clusters on the level of individual datasets, while also extracting global structure that arises from the local cluster assignments. Clusters on both the local and the global level are modelled using a hierarchical Dirichlet mixture model to identify structure on both levels. We evaluated the model both on simulated and on real-world datasets. The simulated data exemplifies datasets with varying degrees of common structure. In such a setting Clusternomics outperforms existing algorithms for integrative and consensus clustering. In a real-world application, we used the algorithm for cancer subtyping, identifying subtypes of cancer from heterogeneous datasets. We applied the algorithm to TCGA breast cancer dataset, integrating gene expression, miRNA expression, DNA methylation and proteomics. The algorithm extracted clinically meaningful clusters with significantly different survival probabilities. We also evaluated the algorithm on lung and kidney cancer TCGA datasets with high dimensionality, again showing clinically significant results and scalability of the algorithm.

Crossover from disordered to core-shell structures of nano-oxide Y{sub 2}O{sub 3} dispersed particles in Fe

DOE Office of Scientific and Technical Information (OSTI.GOV)

Higgins, M. P.; Wang, L. M.; Gao, F., E-mail: gaofeium@umich.edu

Molecular dynamic simulations of Y{sub 2}O{sub 3} in bcc Fe and transmission electron microscopy (TEM) observations were used to understand the structure of Y{sub 2}O{sub 3} nano-clusters in an oxide dispersion strengthened steel matrix. The study showed that Y{sub 2}O{sub 3} nano-clusters below 2 nm were completely disordered. Y{sub 2}O{sub 3} nano-clusters above 2 nm, however, form a core-shell structure, with a shell thickness of 0.5–0.7 nm that is independent of nano-cluster size. Y{sub 2}O{sub 3} nano-clusters were surrounded by off-lattice Fe atoms, further increasing the stability of these nano-clusters. TEM was used to corroborate our simulation results and showed a crossover frommore » a disordered nano-cluster to a core-shell structure.« less

Spanish Dyslexic Spelling Abilities: The Case of Consonant Clusters

ERIC Educational Resources Information Center

Serrano, Francisca; Defior, Sylvia

2012-01-01

This paper investigates Spanish dyslexic spelling abilities: specifically, the influence of syllabic linguistic structure (simple vs consonant cluster) on children's spelling performance. Consonant clusters are phonologically complex structures, so it was anticipated that there would be lower spelling performance for these syllabic structures than…

Reconsidering Cluster Bias in Multilevel Data: A Monte Carlo Comparison of Free and Constrained Baseline Approaches.

PubMed

Guenole, Nigel

2018-01-01

The test for item level cluster bias examines the improvement in model fit that results from freeing an item's between level residual variance from a baseline model with equal within and between level factor loadings and between level residual variances fixed at zero. A potential problem is that this approach may include a misspecified unrestricted model if any non-invariance is present, but the log-likelihood difference test requires that the unrestricted model is correctly specified. A free baseline approach where the unrestricted model includes only the restrictions needed for model identification should lead to better decision accuracy, but no studies have examined this yet. We ran a Monte Carlo study to investigate this issue. When the referent item is unbiased, compared to the free baseline approach, the constrained baseline approach led to similar true positive (power) rates but much higher false positive (Type I error) rates. The free baseline approach should be preferred when the referent indicator is unbiased. When the referent assumption is violated, the false positive rate was unacceptably high for both free and constrained baseline approaches, and the true positive rate was poor regardless of whether the free or constrained baseline approach was used. Neither the free or constrained baseline approach can be recommended when the referent indicator is biased. We recommend paying close attention to ensuring the referent indicator is unbiased in tests of cluster bias. All Mplus input and output files, R, and short Python scripts used to execute this simulation study are uploaded to an open access repository.

Reconsidering Cluster Bias in Multilevel Data: A Monte Carlo Comparison of Free and Constrained Baseline Approaches

PubMed Central

Guenole, Nigel

2018-01-01

The test for item level cluster bias examines the improvement in model fit that results from freeing an item's between level residual variance from a baseline model with equal within and between level factor loadings and between level residual variances fixed at zero. A potential problem is that this approach may include a misspecified unrestricted model if any non-invariance is present, but the log-likelihood difference test requires that the unrestricted model is correctly specified. A free baseline approach where the unrestricted model includes only the restrictions needed for model identification should lead to better decision accuracy, but no studies have examined this yet. We ran a Monte Carlo study to investigate this issue. When the referent item is unbiased, compared to the free baseline approach, the constrained baseline approach led to similar true positive (power) rates but much higher false positive (Type I error) rates. The free baseline approach should be preferred when the referent indicator is unbiased. When the referent assumption is violated, the false positive rate was unacceptably high for both free and constrained baseline approaches, and the true positive rate was poor regardless of whether the free or constrained baseline approach was used. Neither the free or constrained baseline approach can be recommended when the referent indicator is biased. We recommend paying close attention to ensuring the referent indicator is unbiased in tests of cluster bias. All Mplus input and output files, R, and short Python scripts used to execute this simulation study are uploaded to an open access repository. PMID:29551985

Analysis of Rainfall and PM2.5 Data Using Clustered Trajectory Analysis for National Park Sites in the Western U.S.

NASA Astrophysics Data System (ADS)

Solorzano, N. N.; Hafner, W.; Jaffe, D.

2005-12-01

We calculated daily kinematic back-trajectories using the NOAA-HYSPLIT model to analyze 7 years of PM2.5 data from National Park sites in the Western U.S. (Glacier N.P., Mount Rainier N.P., Sequoia N.P., Rocky Mountain N.P. and Denali N.P.) The back-trajectories were clustered using a k-means clustering algorithm to segregate the trajectories into 6 main transport patterns. We calculated trajectory clusters for 1, 5 and 10 days to represent short, medium and long-range flow patterns. Some trajectory types and clusters show marked seasonality. Generally faster flow patterns are more prevalent in winter and slower/stagnant patterns are more prevalent in summer. In addition, we found significant inter-annual variability that may be important for explaining variations in rainfall and/or pollutant concentrations. The 5 and 10-day analyses revealed that, for the 4 non-Alaskan sites, trajectories from Asia tend to be less frequent in the summer, compared to the rest of the year. The clusters of different duration show very different predictive power for rainfall and PM2.5. We found that the 1-day clusters are a better predictor for precipitation and PM2.5 concentrations, as compared to the 5 and 10-day clusters. At each of the sites, there is at least one cluster with an average PM2.5 concentration that is different than the average for the site, indicating distinctive transport patterns. The same is true for 5 and 10-day clusters. Interestingly, only one site, Mount Rainier N.P., shows seasonal differences in PM2.5 concentrations between the clusters that differ from the average.

Galaxy Kinematics and Mass Calibration in Massive SZE Selected Galaxy Clusters to z=1.3

DOE Office of Scientific and Technical Information (OSTI.GOV)

Capasso, R.; et al.

The galaxy phase-space distribution in galaxy clusters provides insights into the formation and evolution of cluster galaxies, and it can also be used to measure cluster mass profiles. We present a dynamical study based onmore » $$\\sim$$3000 passive, non-emission line cluster galaxies drawn from 110 galaxy clusters. The galaxy clusters were selected using the Sunyaev-Zel'dovich effect (SZE) in the 2500 deg$^2$ SPT-SZ survey and cover the redshift range $0.2 < z < 1.3$. We model the clusters using the Jeans equation, while adopting NFW mass profiles and a broad range of velocity dispersion anisotropy profiles. The data prefer velocity dispersion anisotropy profiles that are approximately isotropic near the center and increasingly radial toward the cluster virial radius, and this is true for all redshifts and masses we study. The pseudo-phase-space density profile of the passive galaxies is consistent with expectations for dark matter particles and subhalos from cosmological $N$-body simulations. The dynamical mass constraints are in good agreement with external mass estimates of the SPT cluster sample from either weak lensing, velocity dispersions, or X-ray $$Y_X$$ measurements. However, the dynamical masses are lower (at the 2.2$$\\sigma$$ level) when compared to the mass calibration favored when fitting the SPT cluster data to a LCDM model with external cosmological priors, including CMB anisotropy data from Planck. The tension grows with redshift, where in the highest redshift bin the ratio of dynamical to SPT+Planck masses is $$\\eta=0.63^{+0.13}_{-0.08}\\pm0.05$$ (statistical and systematic), corresponding to 2.6$$\\sigma$$ tension.« less

Interactions of small platinum clusters with the TiC(001) surface

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mao, Jianjun; Li, Shasha; Chu, Xingli

2015-11-14

Density functional theory calculations are used to elucidate the interactions of small platinum clusters (Pt{sub n}, n = 1–5) with the TiC(001) surface. The results are analyzed in terms of geometric, energetic, and electronic properties. It is found that a single Pt atom prefers to be adsorbed at the C-top site, while a Pt{sub 2} cluster prefers dimerization and a Pt{sub 3} cluster forms a linear structure on the TiC(001). As for the Pt{sub 4} cluster, the three-dimensional distorted tetrahedral structure and the two-dimensional square structure almost have equal stability. In contrast with the two-dimensional isolated Pt{sub 5} cluster, the adsorbed Pt{submore » 5} cluster prefers a three-dimensional structure on TiC(001). Substantial charge transfer takes place from TiC(001) surface to the adsorbed Pt{sub n} clusters, resulting in the negatively charged Pt{sub n} clusters. At last, the d-band centers of the absorbed Pt atoms and their implications in the catalytic activity are discussed.« less

Optimizing weak lensing mass estimates for cluster profile uncertainty

DOE PAGES

Gruen, D.; Bernstein, G. M.; Lam, T. Y.; ...

2011-09-11

Weak lensing measurements of cluster masses are necessary for calibrating mass-observable relations (MORs) to investigate the growth of structure and the properties of dark energy. However, the measured cluster shear signal varies at fixed mass M 200m due to inherent ellipticity of background galaxies, intervening structures along the line of sight, and variations in the cluster structure due to scatter in concentrations, asphericity and substructure. We use N-body simulated halos to derive and evaluate a weak lensing circular aperture mass measurement M ap that minimizes the mass estimate variance <(M ap - M 200m) 2> in the presence of allmore » these forms of variability. Depending on halo mass and observational conditions, the resulting mass estimator improves on M ap filters optimized for circular NFW-profile clusters in the presence of uncorrelated large scale structure (LSS) about as much as the latter improve on an estimator that only minimizes the influence of shape noise. Optimizing for uncorrelated LSS while ignoring the variation of internal cluster structure puts too much weight on the profile near the cores of halos, and under some circumstances can even be worse than not accounting for LSS at all. As a result, we discuss the impact of variability in cluster structure and correlated structures on the design and performance of weak lensing surveys intended to calibrate cluster MORs.« less

Enhancing local health department disaster response capacity with rapid community needs assessments: validation of a computerized program for binary attribute cluster sampling.

PubMed

Groenewold, Matthew R

2006-01-01

Local health departments are among the first agencies to respond to disasters or other mass emergencies. However, they often lack the ability to handle large-scale events. Plans including locally developed and deployed tools may enhance local response. Simplified cluster sampling methods can be useful in assessing community needs after a sudden-onset, short duration event. Using an adaptation of the methodology used by the World Health Organization Expanded Programme on Immunization (EPI), a Microsoft Access-based application for two-stage cluster sampling of residential addresses in Louisville/Jefferson County Metro, Kentucky was developed. The sampling frame was derived from geographically referenced data on residential addresses and political districts available through the Louisville/Jefferson County Information Consortium (LOJIC). The program randomly selected 30 clusters, defined as election precincts, from within the area of interest, and then, randomly selected 10 residential addresses from each cluster. The program, called the Rapid Assessment Tools Package (RATP), was tested in terms of accuracy and precision using data on a dichotomous characteristic of residential addresses available from the local tax assessor database. A series of 30 samples were produced and analyzed with respect to their precision and accuracy in estimating the prevalence of the study attribute. Point estimates with 95% confidence intervals were calculated by determining the proportion of the study attribute values in each of the samples and compared with the population proportion. To estimate the design effect, corresponding simple random samples of 300 addresses were taken after each of the 30 cluster samples. The sample proportion fell within +/-10 absolute percentage points of the true proportion in 80% of the samples. In 93.3% of the samples, the point estimate fell within +/-12.5%, and 96.7% fell within +/-15%. All of the point estimates fell within +/-20% of the true proportion. Estimates of the design effect ranged from 0.926 to 1.436 (mean = 1.157, median = 1.170) for the 30 samples. Although prospective evaluation of its performance in field trials or a real emergency is required to confirm its utility, this study suggests that the RATP, a locally designed and deployed tool, may provide population-based estimates of community needs or the extent of event-related consequences that are precise enough to serve as the basis for the initial post-event decisions regarding relief efforts.

Density functional study of structural and electronic properties of bimetallic silver-gold clusters: Comparison with pure gold and silver clusters

NASA Astrophysics Data System (ADS)

Bonacic-Koutecky, Vlasta; Burda, Jaroslav; Mitric, Roland; Ge, Maofa; Zampella, Giuseppe; Fantucci, Piercarlo

2002-08-01

Bimetallic silver-gold clusters offer an excellent opportunity to study changes in metallic versus "ionic" properties involving charge transfer as a function of the size and the composition, particularly when compared to pure silver and gold clusters. We have determined structures, ionization potentials, and vertical detachment energies for neutral and charged bimetallic AgmAun 3[less-than-or-equal](m+n)[less-than-or-equal]5 clusters. Calculated VDE values compare well with available experimental data. In the stable structures of these clusters Au atoms assume positions which favor the charge transfer from Ag atoms. Heteronuclear bonding is usually preferred to homonuclear bonding in clusters with equal numbers of hetero atoms. In fact, stable structures of neutral Ag2Au2, Ag3Au3, and Ag4Au4 clusters are characterized by the maximum number of hetero bonds and peripheral positions of Au atoms. Bimetallic tetramer as well as hexamer are planar and have common structural properties with corresponding one-component systems, while Ag4Au4 and Ag8 have 3D forms in contrast to Au8 which assumes planar structure. At the density functional level of theory we have shown that this is due to participation of d electrons in bonding of pure Aun clusters while s electrons dominate bonding in pure Agm as well as in bimetallic clusters. In fact, Aun clusters remain planar for larger sizes than Agm and AgnAun clusters. Segregation between two components in bimetallic systems is not favorable, as shown in the example of Ag5Au5 cluster. We have found that the structures of bimetallic clusters with 20 atoms Ag10Au10 and Ag12Au8 are characterized by negatively charged Au subunits embedded in Ag environment. In the latter case, the shape of Au8 is related to a pentagonal bipyramid capped by one atom and contains three exposed negatively charged Au atoms. They might be suitable for activating reactions relevant to catalysis. According to our findings the charge transfer in bimetallic clusters is responsible for formation of negatively charged gold subunits which are expected to be reactive, a situation similar to that of gold clusters supported on metal oxides.

Structure of overheated metal clusters: MD simulation study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vorontsov, Alexander

2015-08-17

The structure of overheated metal clusters appeared in condensation process was studied by computer simulation techniques. It was found that clusters with size larger than several tens of atoms have three layers: core part, intermediate dense packing layer and a gas- like shell with low density. The change of the size and structure of these layers with the variation of internal energy and the size of cluster is discussed.

An Analysis of Rich Cluster Redshift Survey Data for Large Scale Structure Studies

NASA Astrophysics Data System (ADS)

Slinglend, K.; Batuski, D.; Haase, S.; Hill, J.

1994-12-01

The results from the COBE satellite show the existence of structure on scales on the order of 10% or more of the horizon scale of the universe. Rich clusters of galaxies from Abell's catalog show evidence of structure on scales of 100 Mpc and may hold the promise of confirming structure on the scale of the COBE result. However, many Abell clusters have zero or only one measured redshift, so present knowledge of their three dimensional distribution has quite large uncertainties. The shortage of measured redshifts for these clusters may also mask a problem of projection effects corrupting the membership counts for the clusters. Our approach in this effort has been to use the MX multifiber spectrometer on the Steward 2.3m to measure redshifts of at least ten galaxies in each of 80 Abell cluster fields with richness class R>= 1 and mag10 <= 16.8 (estimated z<= 0.12) and zero or one measured redshifts. This work will result in a deeper, more complete (and reliable) sample of positions of rich clusters. Our primary intent for the sample is for two-point correlation and other studies of the large scale structure traced by these clusters in an effort to constrain theoretical models for structure formation. We are also obtaining enough redshifts per cluster so that a much better sample of reliable cluster velocity dispersions will be available for other studies of cluster properties. To date, we have collected such data for 64 clusters, and for most of them, we have seven or more cluster members with redshifts, allowing for reliable velocity dispersion calculations. Velocity histograms and stripe density plots for several interesting cluster fields are presented, along with summary tables of cluster redshift results. Also, with 10 or more redshifts in most of our cluster fields (30({') } square, just about an `Abell diameter' at z ~ 0.1) we have investigated the extent of projection effects within the Abell catalog in an effort to quantify and understand how this may effect the Abell sample.

Class imbalance in unsupervised change detection - A diagnostic analysis from urban remote sensing

NASA Astrophysics Data System (ADS)

Leichtle, Tobias; Geiß, Christian; Lakes, Tobia; Taubenböck, Hannes

2017-08-01

Automatic monitoring of changes on the Earth's surface is an intrinsic capability and simultaneously a persistent methodological challenge in remote sensing, especially regarding imagery with very-high spatial resolution (VHR) and complex urban environments. In order to enable a high level of automatization, the change detection problem is solved in an unsupervised way to alleviate efforts associated with collection of properly encoded prior knowledge. In this context, this paper systematically investigates the nature and effects of class distribution and class imbalance in an unsupervised binary change detection application based on VHR imagery over urban areas. For this purpose, a diagnostic framework for sensitivity analysis of a large range of possible degrees of class imbalance is presented, which is of particular importance with respect to unsupervised approaches where the content of images and thus the occurrence and the distribution of classes are generally unknown a priori. Furthermore, this framework can serve as a general technique to evaluate model transferability in any two-class classification problem. The applied change detection approach is based on object-based difference features calculated from VHR imagery and subsequent unsupervised two-class clustering using k-means, genetic k-means and self-organizing map (SOM) clustering. The results from two test sites with different structural characteristics of the built environment demonstrated that classification performance is generally worse in imbalanced class distribution settings while best results were reached in balanced or close to balanced situations. Regarding suitable accuracy measures for evaluating model performance in imbalanced settings, this study revealed that the Kappa statistics show significant response to class distribution while the true skill statistic was widely insensitive to imbalanced classes. In general, the genetic k-means clustering algorithm achieved the most robust results with respect to class imbalance while the SOM clustering exhibited a distinct optimization towards a balanced distribution of classes.

Studies of the Virgo cluster. VI - Morphological and kinematical structure of the Virgo cluster

NASA Technical Reports Server (NTRS)

Binggeli, Bruno; Tammann, G. A.; Sandage, Allan

1987-01-01

The structure of the Virgo cluster is analyzed on the basis of the positions, Hubble types, and radial velocities of 1277 Virgo cluster galaxies. The surface distribution of galaxies is considered according to type, and is discussed using maps, isopleths, strip counts, and radial-density distributions. It is found that the Virgo cluster shows pronounced double structure. The main concentration has a large velocity dispersion and is made up predominantly of early-type galaxies, while the secondary concentration has a much smaller velocity dispersion and contains late types. There is a strong spatial segregation of the Hubble types, the early-type galaxies being more concentrated toward the cluster center. There is significant substructure in the cluster core. The irregularity of the Virgo cluster in both configuration and velocity space shows that the core and the envelope are still forming, and hence that the cluster is young.

Information Theory and Voting Based Consensus Clustering for Combining Multiple Clusterings of Chemical Structures.

PubMed

Saeed, Faisal; Salim, Naomie; Abdo, Ammar

2013-07-01

Many consensus clustering methods have been applied in different areas such as pattern recognition, machine learning, information theory and bioinformatics. However, few methods have been used for chemical compounds clustering. In this paper, an information theory and voting based algorithm (Adaptive Cumulative Voting-based Aggregation Algorithm A-CVAA) was examined for combining multiple clusterings of chemical structures. The effectiveness of clusterings was evaluated based on the ability of the clustering method to separate active from inactive molecules in each cluster, and the results were compared with Ward's method. The chemical dataset MDL Drug Data Report (MDDR) and the Maximum Unbiased Validation (MUV) dataset were used. Experiments suggest that the adaptive cumulative voting-based consensus method can improve the effectiveness of combining multiple clusterings of chemical structures. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Application of a parallel genetic algorithm to the global optimization of medium-sized Au-Pd sub-nanometre clusters

NASA Astrophysics Data System (ADS)

Hussein, Heider A.; Demiroglu, Ilker; Johnston, Roy L.

2018-02-01

To contribute to the discussion of the high activity and reactivity of Au-Pd system, we have adopted the BPGA-DFT approach to study the structural and energetic properties of medium-sized Au-Pd sub-nanometre clusters with 11-18 atoms. We have examined the structural behaviour and stability as a function of cluster size and composition. The study suggests 2D-3D crossover points for pure Au clusters at 14 and 16 atoms, whereas pure Pd clusters are all found to be 3D. For Au-Pd nanoalloys, the role of cluster size and the influence of doping were found to be extensive and non-monotonic in altering cluster structures. Various stability criteria (e.g. binding energies, second differences in energy, and mixing energies) are used to evaluate the energetics, structures, and tendency of segregation in sub-nanometre Au-Pd clusters. HOMO-LUMO gaps were calculated to give additional information on cluster stability and a systematic homotop search was used to evaluate the energies of the generated global minima of mono-substituted clusters and the preferred doping sites, as well as confirming the validity of the BPGA-DFT approach.

Probing the structural evolution of ruthenium doped germanium clusters: Photoelectron spectroscopy and density functional theory calculations

PubMed Central

Jin, Yuanyuan; Lu, Shengjie; Hermann, Andreas; Kuang, Xiaoyu; Zhang, Chuanzhao; Lu, Cheng; Xu, Hongguang; Zheng, Weijun

2016-01-01

We present a combined experimental and theoretical study of ruthenium doped germanium clusters, RuGen− (n = 3–12), and their corresponding neutral species. Photoelectron spectra of RuGen− clusters are measured at 266 nm. The vertical detachment energies (VDEs) and adiabatic detachment energies (ADEs) are obtained. Unbiased CALYPSO structure searches confirm the low-lying structures of anionic and neutral ruthenium doped germanium clusters in the size range of 3 ≤ n ≤ 12. Subsequent geometry optimizations using density functional theory (DFT) at PW91/LANL2DZ level are carried out to determine the relative stability and electronic properties of ruthenium doped germanium clusters. It is found that most of the anionic and neutral clusters have very similar global features. Although the global minimum structures of the anionic and neutral clusters are different, their respective geometries are observed as the low-lying isomers in either case. In addition, for n > 8, the Ru atom in RuGen−/0 clusters is absorbed endohedrally in the Ge cage. The theoretically predicted vertical and adiabatic detachment energies are in good agreement with the experimental measurements. The excellent agreement between DFT calculations and experiment enables a comprehensive evaluation of the geometrical and electronic structures of ruthenium doped germanium clusters. PMID:27439955

The Evolution of Globular Cluster Systems In Early-Type Galaxies

NASA Astrophysics Data System (ADS)

Grillmair, Carl

1999-07-01

We will measure structural parameters {core radii and concentrations} of globular clusters in three early-type galaxies using deep, four-point dithered observations. We have chosen globular cluster systems which have young, medium-age and old cluster populations, as indicated by cluster colors and luminosities. Our primary goal is to test the hypothesis that globular cluster luminosity functions evolve towards a ``universal'' form. Previous observations have shown that young cluster systems have exponential luminosity functions rather than the characteristic log-normal luminosity function of old cluster systems. We will test to see whether such young system exhibits a wider range of structural parameters than an old systems, and whether and at what rate plausible disruption mechanisms will cause the luminosity function to evolve towards a log-normal form. A simple observational comparison of structural parameters between different age cluster populations and between diff er ent sub-populations within the same galaxy will also provide clues concerning both the formation and destruction mechanisms of star clusters, the distinction between open and globular clusters, and the advisability of using globular cluster luminosity functions as distance indicators.

Climbing the Ladder of Star Formation Feedback

NASA Astrophysics Data System (ADS)

Frank, Adam

2012-10-01

While much is understood about isolated star formation, the opposite is true for star formation in clusters of both low and high mass. In particular the mechanisms by which many coevally formed stars affect their parent cloud environment remains poorly characterized. Fundamental questions such as interplay between multiple outflows, ionization fronts and turbulence are just beginning to be fully articulated. Distinguishing between the nature of feedback in clusters of different mass is also critical. In high mass clusters O stars are expected to dominate energetics while in low mass clusters multiple collimated outflows may represent the dominant feedback mechanism. Thus the issue of feedback modalities in clusters of different masses represents one of the major challenges to the next generation of star formation studies. In this proposal we seek to carry forward a focused theoretical study of feedback in both low and high-mass cluster environments with direct connections to observations. Using a state-of-the-art Adaptive Mesh Refinement MHD multi-physics code {developed by our group} we propose two computational studies: {1} multiple, interacting outflows and their role in altering the properties of a parent low mass cluster {2} Poorly collimated outburst/outflows from massive star{s} and their effect on high mass cluster star forming environments. In both cases we will use initial conditions derived from high-resolution AMR MHD simulations of cloud/cluster formation. Synthetic observations derived from the simulations {in a variety of emission lines from ions to atoms to molecules} will allow for direct contact with HST and other star formation databases.

Computational identification of developmental enhancers:conservation and function of transcription factor binding-site clustersin drosophila melanogaster and drosophila psedoobscura

DOE Office of Scientific and Technical Information (OSTI.GOV)

Berman, Benjamin P.; Pfeiffer, Barret D.; Laverty, Todd R.

2004-08-06

The identification of sequences that control transcription in metazoans is a major goal of genome analysis. In a previous study, we demonstrated that searching for clusters of predicted transcription factor binding sites could discover active regulatory sequences, and identified 37 regions of the Drosophila melanogaster genome with high densities of predicted binding sites for five transcription factors involved in anterior-posterior embryonic patterning. Nine of these clusters overlapped known enhancers. Here, we report the results of in vivo functional analysis of 27 remaining clusters. We generated transgenic flies carrying each cluster attached to a basal promoter and reporter gene, and assayedmore » embryos for reporter gene expression. Six clusters are enhancers of adjacent genes: giant, fushi tarazu, odd-skipped, nubbin, squeeze and pdm2; three drive expression in patterns unrelated to those of neighboring genes; the remaining 18 do not appear to have enhancer activity. We used the Drosophila pseudoobscura genome to compare patterns of evolution in and around the 15 positive and 18 false-positive predictions. Although conservation of primary sequence cannot distinguish true from false positives, conservation of binding-site clustering accurately discriminates functional binding-site clusters from those with no function. We incorporated conservation of binding-site clustering into a new genome-wide enhancer screen, and predict several hundred new regulatory sequences, including 85 adjacent to genes with embryonic patterns. Measuring conservation of sequence features closely linked to function--such as binding-site clustering--makes better use of comparative sequence data than commonly used methods that examine only sequence identity.« less

Flow over gravel beds with clusters

NASA Astrophysics Data System (ADS)

Little, M.; Venditti, J. G.

2014-12-01

The structure of a gravel bed has been shown to alter the entrainment threshold. Structures such as clusters, reticulate stone cells and other discrete structures lock grains together, making it more difficult for them to be mobilized. These structures also generate form drag, reducing the shear stress available for mobilization. Form drag over gravel beds is often assumed to be negligible, but this assumption is not well supported. Here, we explore how cluster density and arrangement affect flow resistance and the flow structure over a fixed gravel bed in a flume experiment. Cluster density was varied from 6 to 68.3 clusters per square meter which corresponds to areal bed coverages of 2 to 17%. We used regular, irregular and random arrangements of the clusters. Our results show that flow resistance over a planar gravel bed initially declines, then increases with flow depth. The addition of clusters increases flow resistance, but the effect is dependent on cluster density, flow depth and arrangement. At the highest density, clusters can increase flow resistance as by as much as 8 times when compared to flat planar bed with no grain-related form drag. Spatially resolved observations of flow over the clusters indicate that a well-defined wake forms in the lee of each cluster. At low cluster density, the wakes are isolated and weak. As cluster density increases, the wakes become stronger. At the highest density, the wakes interact and the within cluster flow field detaches from the overlying flow. This generates a distinct shear layer at the height of the clusters. In spite of this change in the flow field at high density, our results suggest that flow resistance simply increases with cluster density. Our results suggest that the form drag associated with a gravel bed can be substantial and that it depends on the arrangement of the grains on the bed.

Measuring Spatial Dependence for Infectious Disease Epidemiology

PubMed Central

Grabowski, M. Kate; Cummings, Derek A. T.

2016-01-01

Global spatial clustering is the tendency of points, here cases of infectious disease, to occur closer together than expected by chance. The extent of global clustering can provide a window into the spatial scale of disease transmission, thereby providing insights into the mechanism of spread, and informing optimal surveillance and control. Here the authors present an interpretable measure of spatial clustering, τ, which can be understood as a measure of relative risk. When biological or temporal information can be used to identify sets of potentially linked and likely unlinked cases, this measure can be estimated without knowledge of the underlying population distribution. The greater our ability to distinguish closely related (i.e., separated by few generations of transmission) from more distantly related cases, the more closely τ will track the true scale of transmission. The authors illustrate this approach using examples from the analyses of HIV, dengue and measles, and provide an R package implementing the methods described. The statistic presented, and measures of global clustering in general, can be powerful tools for analysis of spatially resolved data on infectious diseases. PMID:27196422

Robust fiber clustering of cerebral fiber bundles in white matter

NASA Astrophysics Data System (ADS)

Yao, Xufeng; Wang, Yongxiong; Zhuang, Songlin

2014-11-01

Diffusion tensor imaging fiber tracking (DTI-FT) has been widely accepted in the diagnosis and treatment of brain diseases. During the rendering pipeline of specific fiber tracts, the image noise and low resolution of DTI would lead to false propagations. In this paper, we propose a robust fiber clustering (FC) approach to diminish false fibers from one fiber tract. Our algorithm consists of three steps. Firstly, the optimized fiber assignment continuous tracking (FACT) is implemented to reconstruct one fiber tract; and then each curved fiber in the fiber tract is mapped to a point by kernel principal component analysis (KPCA); finally, the point clouds of fiber tract are clustered by hierarchical clustering which could distinguish false fibers from true fibers in one tract. In our experiment, the corticospinal tract (CST) in one case of human data in vivo was used to validate our method. Our method showed reliable capability in decreasing the false fibers in one tract. In conclusion, our method could effectively optimize the visualization of fiber bundles and would help a lot in the field of fiber evaluation.

Young and Exotic Stellar Zoo

NASA Astrophysics Data System (ADS)

2005-03-01

Summary Super star clusters are groups of hundreds of thousands of very young stars packed into an unbelievably small volume. They represent the most extreme environments in which stars and planets can form. Until now, super star clusters were only known to exist very far away, mostly in pairs or groups of interacting galaxies. Now, however, a team of European astronomers [1] have used ESO's telescopes to uncover such a monster object within our own Galaxy, the Milky Way, almost, but not quite, in our own backyard! The newly found massive structure is hidden behind a large cloud of dust and gas and this is why it took so long to unveil its true nature. It is known as "Westerlund 1" and is a thousand times closer than any other super star cluster known so far. It is close enough that astronomers may now probe its structure in some detail. Westerlund 1 contains hundreds of very massive stars, some shining with a brilliance of almost one million suns and some two-thousand times larger than the Sun (as large as the orbit of Saturn)! Indeed, if the Sun were located at the heart of this remarkable cluster, our sky would be full of hundreds of stars as bright as the full Moon. Westerlund 1 is a most unique natural laboratory for the study of extreme stellar physics, helping astronomers to find out how the most massive stars in our Galaxy live and die. From their observations, the astronomers conclude that this extreme cluster most probably contains no less than 100,000 times the mass of the Sun, and all of its stars are located within a region less than 6 light-years across. Westerlund 1 thus appears to be the most massive compact young cluster yet identified in the Milky Way Galaxy. PR Photo 09a/05: The Super Star Cluster Westerlund 1 (2.2m MPG/ESO + WFI) PR Photo 09b/05: Properties of Young Massive Clusters Super Star Clusters Stars are generally born in small groups, mostly in so-called "open clusters" that typically contain a few hundred stars. From a wide range of observations, astronomers infer that the Sun itself was born in one such cluster, some 4,500 million years ago. In some active ("starburst") galaxies, scientists have observed violent episodes of star formation (see, for example, ESO Press Photo 31/04), leading to the development of super star clusters, each containing several million stars. Such events were obviously common during the Milky Way's childhood, more than 12,000 million years ago: the many galactic globular clusters - which are nearly as old as our Galaxy (e.g. ESO PR 20/04) - are indeed thought to be the remnants of early super star clusters. All super star clusters so far observed in starburst galaxies are very distant. It is not possible to distinguish their individual stars, even with the most advanced technology. This dramatically complicates their study and astronomers have therefore long been eager to find such clusters in our neighbourhood in order to probe their structure in much more detail. Now, a team of European astronomers [1] has finally succeeded in doing so, using several of ESO's telescopes at the La Silla observatory (Chile). Westerlund 1 ESO PR Photo 09a/05 ESO PR Photo 09a/05 The Super Star Cluster Westerlund 1 (2.2m MPG/ESO + WFI) [Preview - JPEG: 400 x 472 pix - 58k] [Normal - JPEG: 800 x 943 pix - 986k] [Full Res - JPEG: 1261 x 1486 pix - 2.4M] Caption: ESO PR Photo 09a/05 is a composite image of the super star cluster "Westerlund 1" from 2.2-m MPG/ESO Wide-Field Imager (WFI) observations. The image covers a 5 x 5 arcmin sky region and is based on observations made in the V-band (550 nm, 2 min exposure time, associated to the blue channel), R-band (650nm, 1 min, green channel) and I-band (784nm, 18 sec, red channel). Only the central CCD of WFI was used, as the entire cluster fits comfortably inside it. The foreground stars appear blue, while the hot massive members of the cluster look orange, and the cool massive ones come out red. The open cluster Westerlund 1 is located in the Southern constellation Ara (the Altar). It was discovered in 1961 from Australia by Swedish astronomer Bengt Westerlund, who later moved from there to become ESO Director in Chile (1970 - 74). This cluster is behind a huge interstellar cloud of gas and dust, which blocks most of its visible light. The dimming factor is more than 100,000 - and this is why it has taken so long to uncover the true nature of this particular cluster. In 2001, the team of astronomers identified more than a dozen extremely hot and peculiar massive stars in the cluster, so-called "Wolf-Rayet" stars. They have since studied Westerlund 1 extensively with various ESO telescopes. They used images from the Wide Field Imager (WFI) attached to the 2.2-m ESO/MPG as well as from the SUperb Seeing Imager 2 (SuSI2) camera on the ESO 3.5-m New Technology Telescope (NTT). From these observations, they were able to identify about 200 cluster member stars. To establish the true nature of these stars, the astronomers then performed spectroscopic observations of about one quarter of them. For this, they used the Boller & Chivens spectrograph on the ESO 1.52-m telescope and the ESO Multi-Mode Instrument (EMMI) on the NTT. An Exotic Zoo These observations have revealed a large population of very bright and massive, quite extreme stars. Some would fill the solar system space within the orbit of Saturn (about 2,000 times larger than the Sun!), others are as bright as a million Suns. Westerlund 1 is obviously a fantastic stellar zoo, with a most exotic population and a true astronomical bonanza. All stars identified are evolved and very massive, spanning the full range of stellar oddities from Wolf-Rayet stars, OB supergiants, Yellow Hypergiants (nearly as bright as a million Suns) and Luminous Blue Variables (similar to the exceptional Eta Carinae object - see ESO PR 31/03). All stars so far analysed in Westerlund 1 weigh at least 30-40 times more than the Sun. Because such stars have a rather short life - astronomically speaking - Westerlund 1 must be very young. The astronomers determine an age somewhere between 3.5 and 5 million years. So, Westerlund 1 is clearly a "newborn" cluster in our Galaxy! The Most Massive Cluster ESO PR Photo 09b/05 ESO PR Photo 09b/05 Properties of Young Massive Clusters [Preview - JPEG: 400 x 511 pix - 20k] [Normal - JPEG: 800 x 1021 pix - 122k] Caption: ESO PR Photo 09b/05 shows the properties of young massive clusters in our Galaxy and in the Large Magellanic Clouds, as well as of Super Star Clusters in star-forming galaxies. The diagram shows the mass and radius of these clusters and also the position of Westerlund 1 (indicated Wd 1). Westerlund 1 is incredibly rich in monster stars - just as one example, it contains as many Yellow Hypergiants as were hitherto known in the entire Milky Way! "If the Sun were located at the heart of Westerlund 1, the sky would be full of stars, many of them brighter than the full Moon", comments Ignacio Negueruela of the Universidad de Alicante in Spain and member of the team. The large quantity of very massive stars implies that Westerlund 1 must contain a huge number of stars. "In our Galaxy, explains Simon Clark of the University College London (UK) and one of the authors of this study, "there are more than 100 solar-like stars for every star weighing 10 times as much as the Sun. The fact that we see hundreds of massive stars in Westerlund 1 means that it probably contains close to half a million stars, but most of these are not bright enough to peer through the obscuring cloud of gas and dust". This is ten times more than any other known young clusterin the Milky Way. Westerlund 1 is presumably much more massive than the dense clusters of heavy stars present in the central region of our Galaxy, like the Arches and Quintuplet clusters. Further deep infrared observations will be required to confirm this. This super star cluster now provides astronomers with a unique perspective towards one of the most extreme environments in the Universe. Westerlund 1 will certainly provide new opportunities in the long-standing quest for more and finer details about how stars, and especially massive ones, do form. ... and the Most Dense The large number of stars in Westerlund 1 was not the only surprise awaiting Clark and his colleagues. From their observations, the team members also found that all these stars are packed into an amazingly small volume of space, indeed less than 6 light-years across. In fact, this is more or less comparable to the 4 light-year distance to the star nearest to the Sun, Proxima Centauri! It is incredible: the concentration in Westerlund 1 is so high that the mean separation between stars is quite similar to the extent of the Solar System. "With so many stars in such a small volume, some of them may collide", envisages Simon Clark. "This could lead to the formation of an intermediate-mass black hole more massive than 100 solar masses. It may well be that such a monster has already formed at the core of Westerlund 1." The huge population of massive stars in Westerlund 1 suggests that it will have a very significant impact on its surroundings. The cluster contains so many massive stars that in a time span of less than 40 million years, it will be the site of more than 1,500 supernovae. A gigantic firework that may drive a fountain of galactic material! Because Westerlund 1 is at a distance of only about 10,000 light-years, high-resolution cameras such as NAOS/CONICA on ESO's Very Large Telescope can resolve its individual stars. Such observations are now starting to reveal smaller stars in Westerlund 1, including some that are less massive than the Sun. Astronomers will thus soon be able to study this exotic galactic zoo in great depth. More information The research presented in this ESO Press Release will soon appear in the leading research journal Astronomy and Astrophysics ("On the massive stellar population of the Super Star Cluster Westerlund 1" by J.S. Clark and colleagues). The PDF file is available at the A&A web site. A second paper ("Further Wolf-Rayet stars in the starburst cluster Westerlund 1", by Ignacio Negueruela and Simon Clark) will also soon be published in Astronomy and Astrophysics. It is available as astro-ph/0503303. A Spanish press release issued by Universidad de Alicante is available on the web site of Ignacio Negueruela.

Phase stabilisation of hexagonal barium titanate doped with transition metals: A computational study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dawson, J.A., E-mail: mtp09jd@sheffield.ac.uk; Freeman, C.L.; Harding, J.H.

Interatomic potentials recently developed for the modelling of BaTiO{sub 3} have been used to explore the stabilisation of the hexagonal polymorph of BaTiO{sub 3} by doping with transition metals (namely Mn, Co, Fe and Ni) at the Ti-site. Classical simulations have been completed on both the cubic and hexagonal polymorphs to investigate the energetic consequences of transition metal doping on each polymorph. Ti-site charge compensation mechanisms have been used for the multi-valent transition metal ions and cluster binding energies have been considered. Simulations show a significant energetic gain when doping occurs at Ti sites in the face sharing dimers (Ti{submore » 2} sites) of the hexagonal polymorph compared with the doping of the cubic polymorph. This energetic difference between the two polymorphs is true for all transition metals tested and all charge states and in the case of tri- and tetra-valent dopants negative solution energies are found for the hexagonal polymorph suggesting actual polymorph stabilisation occurs with the incorporation of these ions as observed experimentally. Oxidation during incorporation of Ni{sup 2+} and Fe{sup 3+} ions has also been considered. - Graphical abstract: The representation of the strongest binding energy clusters for tri-valent dopants—(a) Ti{sub 2}/O{sub 1} cluster and (b) Ti{sub 2}/O{sub 2} cluster. Highlights: ► Classical simulations show a significant energetic gain when doping occurs at Ti sites in the face sharing dimers (Ti2 sites) of the hexagonal polymorph compared with the doping of the cubic polymorph. ► This energetic difference between the two polymorphs is true for all transition metals tested and all charge states. ► In the case of tri- and tetra- valent dopants negative solution energies are found for the hexagonal polymorph suggesting actual polymorph stabilisation occurs with the incorporation of these ions.« less

UQlust: combining profile hashing with linear-time ranking for efficient clustering and analysis of big macromolecular data.

PubMed

Adamczak, Rafal; Meller, Jarek

2016-12-28

Advances in computing have enabled current protein and RNA structure prediction and molecular simulation methods to dramatically increase their sampling of conformational spaces. The quickly growing number of experimentally resolved structures, and databases such as the Protein Data Bank, also implies large scale structural similarity analyses to retrieve and classify macromolecular data. Consequently, the computational cost of structure comparison and clustering for large sets of macromolecular structures has become a bottleneck that necessitates further algorithmic improvements and development of efficient software solutions. uQlust is a versatile and easy-to-use tool for ultrafast ranking and clustering of macromolecular structures. uQlust makes use of structural profiles of proteins and nucleic acids, while combining a linear-time algorithm for implicit comparison of all pairs of models with profile hashing to enable efficient clustering of large data sets with a low memory footprint. In addition to ranking and clustering of large sets of models of the same protein or RNA molecule, uQlust can also be used in conjunction with fragment-based profiles in order to cluster structures of arbitrary length. For example, hierarchical clustering of the entire PDB using profile hashing can be performed on a typical laptop, thus opening an avenue for structural explorations previously limited to dedicated resources. The uQlust package is freely available under the GNU General Public License at https://github.com/uQlust . uQlust represents a drastic reduction in the computational complexity and memory requirements with respect to existing clustering and model quality assessment methods for macromolecular structure analysis, while yielding results on par with traditional approaches for both proteins and RNAs.

Monitoring of changes in cluster structures in water under AC magnetic field

NASA Astrophysics Data System (ADS)

Usanov, A. D.; Ulyanov, S. S.; Ilyukhina, N. S.; Usanov, D. A.

2016-01-01

A fundamental possibility of visualizing cluster structures formed in distilled water by an optical method based on the analysis of dynamic speckle structures is demonstrated. It is shown for the first time that, in contrast to the existing concepts, water clusters can be rather large (up to 200 -m in size), and their lifetime is several tens of seconds. These clusters are found to have an internal spatially inhomogeneous structure, constantly changing in time. The properties of magnetized and non-magnetized water are found to differ significantly. In particular, the number of clusters formed in magnetized water is several times larger than that formed in the same volume of non-magnetized water.

Determining the size dependence of structural properties of clusters

NASA Astrophysics Data System (ADS)

Dong, Yi; Springborg, Michael

2012-12-01

Problems related to the determination of the structure of the global total-energy minimum for clusters are discussed through three examples. For isolated gold clusters it is shown that low-symmetry structures result due to covalent bonding. Subsequently, SiNGeN and (HAlO)N clusters are treated for which the occurrence of so called homotops leads to additional computational complexity. For the former it is found that the structures are not directly related to those of the pure monatomic clusters, and for the latter the results are shown to be in agreement with available experimental information on nanostructured HAlO. In order to illustrate and analyze the results, various descriptors are introduced and applied.

Structures, stability and electronic properties of bimetallic Cun-1Sc and Cun-2Sc2 (n = 2-7) clusters

NASA Astrophysics Data System (ADS)

Li, Zhi; Zhao, Zhen; Zhou, Zhonghao; Wang, Qi

2018-02-01

To investigate the interface between the main phases of Cu-Sc alloys, the structures, stability and electronic properties of bimetallic Cun-1Sc and Cun-2Sc2 (n = 2-7) clusters are systematically calculated by the GGA-PW91 functional. The results reveal that the structures of Cun-1Sc and Cun-2Sc2 (n = 2-7) clusters inherited those of pure Cun (n = 2-7) clusters and they maintained higher symmetry. Cu5Sc cluster possesses more stable than its neighbors while Cu2Sc2 cluster is less stable than its neighbors by binding energy. Cu5Sc cluster possesses the highest kinetic stability of Cun-1Sc clusters and CuSc2, Cu3Sc2 and Cu5Sc2 clusters possess higher kinetic stability than their neighbors by HOMO-LUMO gap. NBO analysis reveals that Cu-Sc atoms have less pd orbital hybridization in the Sc doping Cun (n = 2-7) clusters.

Micro-heterogeneity versus clustering in binary mixtures of ethanol with water or alkanes.

PubMed

Požar, Martina; Lovrinčević, Bernarda; Zoranić, Larisa; Primorać, Tomislav; Sokolić, Franjo; Perera, Aurélien

2016-08-24

Ethanol is a hydrogen bonding liquid. When mixed in small concentrations with water or alkanes, it forms aggregate structures reminiscent of, respectively, the direct and inverse micellar aggregates found in emulsions, albeit at much smaller sizes. At higher concentrations, micro-heterogeneous mixing with segregated domains is found. We examine how different statistical methods, namely correlation function analysis, structure factor analysis and cluster distribution analysis, can describe efficiently these morphological changes in these mixtures. In particular, we explain how the neat alcohol pre-peak of the structure factor evolves into the domain pre-peak under mixing conditions, and how this evolution differs whether the co-solvent is water or alkane. This study clearly establishes the heuristic superiority of the correlation function/structure factor analysis to study the micro-heterogeneity, since cluster distribution analysis is insensitive to domain segregation. Correlation functions detect the domains, with a clear structure factor pre-peak signature, while the cluster techniques detect the cluster hierarchy within domains. The main conclusion is that, in micro-segregated mixtures, the domain structure is a more fundamental statistical entity than the underlying cluster structures. These findings could help better understand comparatively the radiation scattering experiments, which are sensitive to domains, versus the spectroscopy-NMR experiments, which are sensitive to clusters.

From the Superatom Model to a Diverse Array of Super-Elements: A Systematic Study of Dopant Influence on the Electronic Structure of Thiolate-Protected Gold Clusters.

PubMed

Schacht, Julia; Gaston, Nicola

2016-10-18

The electronic properties of doped thiolate-protected gold clusters are often referred to as tunable, but their study to date, conducted at different levels of theory, does not allow a systematic evaluation of this claim. Here, using density functional theory, the applicability of the superatomic model to these clusters is critically evaluated, and related to the degree of structural distortion and electronic inhomogeneity in the differently doped clusters, with dopant atoms Pd, Pt, Cu, and Ag. The effect of electron number is systematically evaluated by varying the charge on the overall cluster, and the nominal number of delocalized electrons, employed in the superatomic model, is compared to the numbers obtained from Bader analysis of individual atomic charges. We find that the superatomic model is highly applicable to all of these clusters, and is able to predict and explain the changing electronic structure as a function of charge. However, significant perturbations of the model arise due to doping, due to distortions of the core structure of the Au 13 [RS(AuSR) 2 ] 6 - cluster. In addition, analysis of the electronic structure indicates that the superatomic character is distributed further across the ligand shell in the case of the doped clusters, which may have implications for the self-assembly of these clusters into materials. The prediction of appropriate clusters for such superatomic solids relies critically on such quantitative analysis of the tunability of the electronic structure. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Open clusters. II. Fundamental parameters of B stars in Collinder 223, Hogg 16, NGC 2645, NGC 3114, and NGC 6025

NASA Astrophysics Data System (ADS)

Aidelman, Y.; Cidale, L. S.; Zorec, J.; Panei, J. A.

2015-05-01

Context. The knowledge of accurate values of effective temperature, surface gravity, and luminosity of stars in open clusters is very important not only to derive cluster distances and ages but also to discuss the stellar structure and evolution. Unfortunately, stellar parameters are still very scarce. Aims: Our goal is to study five open clusters to derive stellar parameters of the B and Be star population and discuss the cluster properties. In a near future, we intend to gather a statistically relevant samples of Be stars to discuss their origin and evolution. Methods: We use the Barbier-Chalonge-Divan spectrophotometric system, based on the study of low-resolution spectra around the Balmer discontinuity, since it is independent of the interstellar and circumstellar extinction and provides accurate Hertzsprung-Russell diagrams and stellar parameters. Results: We determine stellar fundamental parameters, such as effective temperatures, surface gravities, spectral types, luminosity classes, absolute and bolometric magnitudes and colour gradient excesses of the stars in the field of Collinder 223, Hogg 16, NGC 2645, NGC 3114, and NGC 6025. Additional information, mainly masses and ages of cluster stellar populations, is obtained using stellar evolution models. In most cases, stellar fundamental parameters have been derived for the first time. We also discuss the derived cluster properties of reddening, age and distance. Conclusions: Collinder 223 cluster parameters are overline{E(B-V) = 0.25 ± 0.03} mag and overline{(mv - M_v)0 = 11.21 ± 0.25} mag. In Hogg 16, we clearly distinguish two groups of stars (Hogg 16a and Hogg 16b) with very different mean true distance moduli (8.91 ± 0.26 mag and 12.51 ± 0.38 mag), mean colour excesses (0.26 ± 0.03 mag and 0.63 ± 0.08 mag), and spectral types (B early-type and B late-/A-type stars, respectively). The farthest group could be merged with Collinder 272. NGC 2645 is a young cluster (<14 Myr) with overline{E(B-V) = 0.58 ± 0.05} mag and overline{(mv - M_v)0 = 12.18 ± 0.30} mag. The cluster parameters of NGC 3114 are overline{E(B-V) = 0.10 ± 0.01} mag and overline{(mv - M_v)0 = 9.20 ± 0.15} mag. This cluster presents an important population of Be star, but it is difficult to define the cluster membership of stars because of the high contamination by field stars or the possible overlapping with a nearby cluster. Finally, we derive the following cluster parameters of NGC 6025: overline{E(B-V) = 0.34 ± 0.02} mag, overline{(mv - M_v)0 = 9.25 ± 0.17} mag, and an age between 40 Myr and 69 Myr. In all the cases, new Be candidate stars are reported based on the appearance of a second Balmer discontinuity. Observations taken at CASLEO, operating under agreement of CONICET and the Universities of La Plata, Córdoba and San Juan, Argentina.

Structures of 38-atom gold-platinum nanoalloy clusters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ong, Yee Pin; Yoon, Tiem Leong; Lim, Thong Leng

2015-04-24

Bimetallic nanoclusters, such as gold-platinum nanoclusters, are nanomaterials promising wide range of applications. We perform a numerical study of 38-atom gold-platinum nanoalloy clusters, Au{sub n}Pt{sub 38−n} (0 ≤ n ≤ 38), to elucidate the geometrical structures of these clusters. The lowest-energy structures of these bimetallic nanoclusters at the semi-empirical level are obtained via a global-minimum search algorithm known as parallel tempering multi-canonical basin hopping plus genetic algorithm (PTMBHGA), in which empirical Gupta many-body potential is used to describe the inter-atomic interactions among the constituent atoms. The structures of gold-platinum nanoalloy clusters are predicted to be core-shell segregated nanoclusters. Gold atomsmore » are observed to preferentially occupy the surface of the clusters, while platinum atoms tend to occupy the core due to the slightly smaller atomic radius of platinum as compared to gold’s. The evolution of the geometrical structure of 38-atom Au-Pt clusters displays striking similarity with that of 38-atom Au-Cu nanoalloy clusters as reported in the literature.« less

Electronics for a prototype variable field of view PET camera using the PMT-quadrant-sharing detector array

NASA Astrophysics Data System (ADS)

Li, H.; Wong, Wai-Hoi; Zhang, N.; Wang, J.; Uribe, J.; Baghaei, H.; Yokoyama, S.

1999-06-01

Electronics for a prototype high-resolution PET camera with eight position-sensitive detector modules has been developed. Each module has 16 BGO (Bi/sub 4/Ge/sub 3/O/sub 12/) blocks (each block is composed of 49 crystals). The design goals are component and space reduction. The electronics is composed of five parts: front-end analog processing, digital position decoding, fast timing, coincidence processing and master data acquisition. The front-end analog circuit is a zone-based structure (each zone has 3/spl times/3 PMTs). Nine ADCs digitize integration signals of an active zone identified by eight trigger clusters; each cluster is composed of six photomultiplier tubes (PMTs). A trigger corresponding to a gamma ray is sent to a fast timing board to obtain a time-mark, and the nine digitized signals are passed to the position decoding board, where a real block (four PMTs) can be picked out from the zone for position decoding. Lookup tables are used for energy discrimination and to identify the gamma-hit crystal location. The coincidence board opens a 70-ns initial timing window, followed by two 20-ns true/accidental time-mark lookup table windows. The data output from the coincidence board can be acquired either in sinogram mode or in list mode with a Motorola/IRONICS VME-based system.

Cluster synchronization induced by one-node clusters in networks with asymmetric negative couplings

NASA Astrophysics Data System (ADS)

Zhang, Jianbao; Ma, Zhongjun; Zhang, Gang

2013-12-01

This paper deals with the problem of cluster synchronization in networks with asymmetric negative couplings. By decomposing the coupling matrix into three matrices, and employing Lyapunov function method, sufficient conditions are derived for cluster synchronization. The conditions show that the couplings of multi-node clusters from one-node clusters have beneficial effects on cluster synchronization. Based on the effects of the one-node clusters, an effective and universal control scheme is put forward for the first time. The obtained results may help us better understand the relation between cluster synchronization and cluster structures of the networks. The validity of the control scheme is confirmed through two numerical simulations, in a network with no cluster structure and in a scale-free network.

Classification and unsupervised clustering of LIGO data with Deep Transfer Learning

NASA Astrophysics Data System (ADS)

George, Daniel; Shen, Hongyu; Huerta, E. A.

2018-05-01

Gravitational wave detection requires a detailed understanding of the response of the LIGO and Virgo detectors to true signals in the presence of environmental and instrumental noise. Of particular interest is the study of anomalous non-Gaussian transients, such as glitches, since their occurrence rate in LIGO and Virgo data can obscure or even mimic true gravitational wave signals. Therefore, successfully identifying and excising these anomalies from gravitational wave data is of utmost importance for the detection and characterization of true signals and for the accurate computation of their significance. To facilitate this work, we present the first application of deep learning combined with transfer learning to show that knowledge from pretrained models for real-world object recognition can be transferred for classifying spectrograms of glitches. To showcase this new method, we use a data set of twenty-two classes of glitches, curated and labeled by the Gravity Spy project using data collected during LIGO's first discovery campaign. We demonstrate that our Deep Transfer Learning method enables an optimal use of very deep convolutional neural networks for glitch classification given small and unbalanced training data sets, significantly reduces the training time, and achieves state-of-the-art accuracy above 98.8%, lowering the previous error rate by over 60%. More importantly, once trained via transfer learning on the known classes, we show that our neural networks can be truncated and used as feature extractors for unsupervised clustering to automatically group together new unknown classes of glitches and anomalous signals. This novel capability is of paramount importance to identify and remove new types of glitches which will occur as the LIGO/Virgo detectors gradually attain design sensitivity.

The X-ray structure of a galaxy cluster at z = 0.54 - Implications for cluster evolution and cosmology

NASA Technical Reports Server (NTRS)

White, S. D. M.; Silk, J.; Henry, J. P.

1981-01-01

High-resolution X-ray observations of the rich cluster 0016+16 at a redshift of 0.541 are presented. The emitting gas in this cluster is hot and extremely luminous, and its structure resembles that seen in the brightest nearby cluster sources. In most of its properties, 0016+16 resembles a richer version of the Coma cluster, and it offers little support to the hypothesis that clusters at z greater than 0.5 differ fundamentally from nearer objects.

Stereophysicochemical variability plots highlight conserved antigenic areas in Flaviviruses

PubMed Central

Schein, Catherine H; Zhou, Bin; Braun, Werner

2005-01-01

Background Flaviviruses, which include Dengue (DV) and West Nile (WN), mutate in response to immune system pressure. Identifying escape mutants, variant progeny that replicate in the presence of neutralizing antibodies, is a common way to identify functionally important residues of viral proteins. However, the mutations typically occur at variable positions on the viral surface that are not essential for viral replication. Methods are needed to determine the true targets of the neutralizing antibodies. Results Stereophysicochemical variability plots (SVPs), 3-D images of protein structures colored according to variability, as determined by our PCPMer program, were used to visualize residues conserved in their physical chemical properties (PCPs) near escape mutant positions. The analysis showed 1) that escape mutations in the flavivirus envelope protein are variable residues by our criteria and 2) two escape mutants found at the same position in many flaviviruses sit above clusters of conserved residues from different regions of the linear sequence. Conservation patterns in T-cell epitopes in the NS3- protease suggest a similar mechanism of immune system evasion. Conclusion The SVPs add another dimension to structurally defining the binding sites of neutralizing antibodies. They provide a useful aid for determining antigenically important regions and designing vaccines. PMID:15845145

Two-Dimensional Cadmium Chloride Nanosheets in Cadmium Telluride Solar Cells.

PubMed

Perkins, Craig L; Beall, Carolyn; Reese, Matthew O; Barnes, Teresa M

2017-06-21

In this study we make use of a liquid nitrogen-based thermomechanical cleavage technique and a surface analysis cluster tool to probe in detail the tin oxide/emitter interface at the front of completed CdTe solar cells. We show that this thermomechanical cleavage occurs within a few angstroms of the SnO 2 /emitter interface. An unexpectedly high concentration of chlorine at this interface, ∼20%, was determined from a calculation that assumed a uniform chlorine distribution. Angle-resolved X-ray photoelectron spectroscopy was used to further probe the structure of the chlorine-containing layer, revealing that both sides of the cleave location are covered by one-third of a unit cell of pure CdCl 2 , a thickness corresponding to about one Cl-Cd-Cl molecular layer. We interpret this result in the context of CdCl 2 being a true layered material similar to transition-metal dichalcogenides. Exposing cleaved surfaces to water shows that this Cl-Cd-Cl trilayer is soluble, raising questions pertinent to cell reliability. Our work provides new and unanticipated details about the structure and chemistry of front surface interfaces and should prove important to improving materials, processes, and reliability of next-generation CdTe-based solar cells.

Toward cost-efficient sampling methods

NASA Astrophysics Data System (ADS)

Luo, Peng; Li, Yongli; Wu, Chong; Zhang, Guijie

2015-09-01

The sampling method has been paid much attention in the field of complex network in general and statistical physics in particular. This paper proposes two new sampling methods based on the idea that a small part of vertices with high node degree could possess the most structure information of a complex network. The two proposed sampling methods are efficient in sampling high degree nodes so that they would be useful even if the sampling rate is low, which means cost-efficient. The first new sampling method is developed on the basis of the widely used stratified random sampling (SRS) method and the second one improves the famous snowball sampling (SBS) method. In order to demonstrate the validity and accuracy of two new sampling methods, we compare them with the existing sampling methods in three commonly used simulation networks that are scale-free network, random network, small-world network, and also in two real networks. The experimental results illustrate that the two proposed sampling methods perform much better than the existing sampling methods in terms of achieving the true network structure characteristics reflected by clustering coefficient, Bonacich centrality and average path length, especially when the sampling rate is low.

Lowest-energy structures and electronic properties of Na-Si binary clusters from ab initio global search.

PubMed

Sai, Linwei; Tang, Lingli; Zhao, Jijun; Wang, Jun; Kumar, Vijay

2011-11-14

The ground state structures of neutral and anionic clusters of Na(n)Si(m) (1 ≤ n ≤ 3, 1 ≤ m ≤ 11) have been determined using genetic algorithm incorporated in first principles total energy code. The size dependence of the structural and electronic properties is discussed in detail. It is found that the lowest-energy structures of Na(n)Si(m) clusters resemble those of the pure Si clusters. Interestingly, Na atoms in neutral Na(n)Si(m) clusters are usually well separated by the Si(m) skeleton, whereas Na atoms can form Na-Na bonds in some anionic clusters. The ionization potentials, adiabatic electron affinities, and photoelectron spectra are also calculated and the results compare well with the experimental data. © 2011 American Institute of Physics

Ab initio structures and polarizabilities of sodium clusters

NASA Astrophysics Data System (ADS)

Kronik, Leeor; Vasiliev, Igor; Jain, Manish; Chelikowsky, James R.

2001-09-01

We present quantitative ab initio calculations for Na cluster structures and polarizabilities, for all cluster sizes up to 20 atoms. Our calculations are performed by combining an ab initio core-corrected pseudopotential and a gradient-corrected density functional within a real space approach. We find the cluster bonding to be very floppy and catalog a host of low-energy quasi-degenerate isomers for all second-decade clusters. The existence of these isomers results in a band of polarizability values for each cluster size even at zero temperature. This eliminates any finer structure in the polarizability curve. We further show that the experimental polarizability values are consistently underestimated by calculations at zero temperature. By computing the effects of structure expansion and distortion due to a finite temperature we arrive at a quantitative agreement between theory and experiment.

Influence of syllable structure on L2 auditory word learning.

PubMed

Hamada, Megumi; Goya, Hideki

2015-04-01

This study investigated the role of syllable structure in L2 auditory word learning. Based on research on cross-linguistic variation of speech perception and lexical memory, it was hypothesized that Japanese L1 learners of English would learn English words with an open-syllable structure without consonant clusters better than words with a closed-syllable structure and consonant clusters. Two groups of college students (Japanese group, N = 22; and native speakers of English, N = 21) learned paired English pseudowords and pictures. The pseudoword types differed in terms of the syllable structure and consonant clusters (congruent vs. incongruent) and the position of consonant clusters (coda vs. onset). Recall accuracy was higher for the pseudowords in the congruent type and the pseudowords with the coda-consonant clusters. The syllable structure effect was obtained from both participant groups, disconfirming the hypothesized cross-linguistic influence on L2 auditory word learning.

Thermal stability of Pt nanoclusters interacting to carbon sublattice

NASA Astrophysics Data System (ADS)

Baidyshev, V. S.; Gafner, Yu. Ya.; Gafner, S. L.; Redel, L. V.

2017-12-01

The catalytic activity of Pt clusters is dependent not only on the nanoparticle size and its composition, but also on its internal structure. To determine the real structure of the nanoparticles used in catalysis, the boundaries of the thermal structure stability of Pt clusters to 8.0 nm in diameter interacting with carbon substrates of two types: a fixed α-graphite plane and a mobile substrate with the diamond structure. The effect of a substrate on the processes melting of Pt nanoclusters is estimated. The role of the cooling rate in the formation of the internal structure of Pt clusters during crystallization is studied. The regularities obtained in the case of "free" Pt clusters and Pt clusters on a substrate are compared. It is concluded that platinum nanoparticles with diameter D ≤ 4.0 nm disposed on a carbon substrate conserve the initial fcc structure during cooling.

Structures of Aln (n= 27, 28, 29, and 30) clusters with double-tetrahedron structures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, W.; Lu, W. C.; Sun, J.

2008-01-31

Global search for lowest-energy structures of neutral aluminum clusters Al{sub n} (n = 27, 28, 29 and 30) was performed using a genetic algorithm (GA) coupled with a tight-binding (TB) method. Structural candidates obtained from our GA search were further optimized with first-principles calculations. It is found that the medium-sized aluminum clusters Al{sub 27} to Al{sub 30} favor double-tetrahedron structures.

The Large-scale Structure of the Universe: Probes of Cosmology and Structure Formation

NASA Astrophysics Data System (ADS)

Noh, Yookyung

The usefulness of large-scale structure as a probe of cosmology and structure formation is increasing as large deep surveys in multi-wavelength bands are becoming possible. The observational analysis of large-scale structure guided by large volume numerical simulations are beginning to offer us complementary information and crosschecks of cosmological parameters estimated from the anisotropies in Cosmic Microwave Background (CMB) radiation. Understanding structure formation and evolution and even galaxy formation history is also being aided by observations of different redshift snapshots of the Universe, using various tracers of large-scale structure. This dissertation work covers aspects of large-scale structure from the baryon acoustic oscillation scale, to that of large scale filaments and galaxy clusters. First, I discuss a large- scale structure use for high precision cosmology. I investigate the reconstruction of Baryon Acoustic Oscillation (BAO) peak within the context of Lagrangian perturbation theory, testing its validity in a large suite of cosmological volume N-body simulations. Then I consider galaxy clusters and the large scale filaments surrounding them in a high resolution N-body simulation. I investigate the geometrical properties of galaxy cluster neighborhoods, focusing on the filaments connected to clusters. Using mock observations of galaxy clusters, I explore the correlations of scatter in galaxy cluster mass estimates from multi-wavelength observations and different measurement techniques. I also examine the sources of the correlated scatter by considering the intrinsic and environmental properties of clusters.

Magnetic behavior of Si-Ge bond in SixGe4-x nano-clusters

NASA Astrophysics Data System (ADS)

Nahali, Masoud; Mehri, Ali

2018-06-01

The structure of SixGe4-x nano-clusters were optimized by MPW1B95 level of theory using MG3S and SDB-aug-cc-PVTZ basis set. The agreement of the calculated ionization and dissociation energies with experimental values validates the reported structures of nano-clusters and justifies the use of hybrid meta density functional method. Since the Si-Si bond is stronger than Si-Ge and Ge-Ge bonds, the Si-Si, Si-Ge, and Ge-Ge diagonal bonds determine the precedence of the stability in these nano-clusters. The hybrid meta density functional calculations were carried out to investigate the adsorption of CO on all possible SixGe4-x nano-clusters. It was found that the silicon atom generally makes a stronger bond with CO than germanium and thereby preferentially affects the shape of structures having higher multiplicity. In Si-Ge structures with higher spin more than 95% of spins accumulate on positions with less bonds to other atoms of the cluster. Through CO adsorption on these clusters bridge structures are made that behave as spin bridge which conduct the spin from the nano-cluster surface to the adsorbate atoms. A better understanding of bridged structures was achieved upon introducing the 'spin bridge' concept. Based on exhaustive spin density analysis, it was found that the reason for the extra negative charge on oxygen in the bridged structures is the relocation of spin from the surface through the bridge.

Quantitative analysis of nano-pore geomaterials and representative sampling for digital rock physics

NASA Astrophysics Data System (ADS)

Yoon, H.; Dewers, T. A.

2014-12-01

Geomaterials containing nano-pores (e.g., shales and carbonate rocks) have become increasingly important for emerging problems such as unconventional gas and oil resources, enhanced oil recovery, and geologic storage of CO2. Accurate prediction of coupled geophysical and chemical processes at the pore scale requires realistic representation of pore structure and topology. This is especially true for chalk materials, where pore networks are small and complex, and require characterization at sub-micron scale. In this work, we apply laser scanning confocal microscopy to characterize pore structures and microlithofacies at micron- and greater scales and dual focused ion beam-scanning electron microscopy (FIB-SEM) for 3D imaging of nanometer-to-micron scale microcracks and pore distributions. With imaging techniques advanced for nano-pore characterization, a problem of scale with FIB-SEM images is how to take nanometer scale information and apply it to the thin-section or larger scale. In this work, several texture characterization techniques including graph-based spectral segmentation, support vector machine, and principal component analysis are applied for segmentation clusters represented by 1-2 FIB-SEM samples per each cluster. Geometric and topological properties are analyzed and lattice-Boltzmann method (LBM) is used to obtain permeability at several different scales. Upscaling of permeability to the Darcy scale (e.g., the thin-section scale) with image dataset will be discussed with emphasis on understanding microfracture-matrix interaction, representative volume for FIB-SEM sampling, and multiphase flow and reactive transport. Funding from the DOE Basic Energy Sciences Geosciences Program is gratefully acknowledged. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

Inferring gene ontologies from pairwise similarity data

PubMed Central

Kramer, Michael; Dutkowski, Janusz; Yu, Michael; Bafna, Vineet; Ideker, Trey

2014-01-01

Motivation: While the manually curated Gene Ontology (GO) is widely used, inferring a GO directly from -omics data is a compelling new problem. Recognizing that ontologies are a directed acyclic graph (DAG) of terms and hierarchical relations, algorithms are needed that: analyze a full matrix of gene–gene pairwise similarities from -omics data;infer true hierarchical structure in these data rather than enforcing hierarchy as a computational artifact; andrespect biological pleiotropy, by which a term in the hierarchy can relate to multiple higher level terms. Methods addressing these requirements are just beginning to emerge—none has been evaluated for GO inference. Methods: We consider two algorithms [Clique Extracted Ontology (CliXO), LocalFitness] that uniquely satisfy these requirements, compared with methods including standard clustering. CliXO is a new approach that finds maximal cliques in a network induced by progressive thresholding of a similarity matrix. We evaluate each method’s ability to reconstruct the GO biological process ontology from a similarity matrix based on (a) semantic similarities for GO itself or (b) three -omics datasets for yeast. Results: For task (a) using semantic similarity, CliXO accurately reconstructs GO (>99% precision, recall) and outperforms other approaches (<20% precision, <20% recall). For task (b) using -omics data, CliXO outperforms other methods using two -omics datasets and achieves ∼30% precision and recall using YeastNet v3, similar to an earlier approach (Network Extracted Ontology) and better than LocalFitness or standard clustering (20–25% precision, recall). Conclusion: This study provides algorithmic foundation for building gene ontologies by capturing hierarchical and pleiotropic structure embedded in biomolecular data. Contact: tideker@ucsd.edu PMID:24932003

A Novel Information-Theoretic Approach for Variable Clustering and Predictive Modeling Using Dirichlet Process Mixtures

PubMed Central

Chen, Yun; Yang, Hui

2016-01-01

In the era of big data, there are increasing interests on clustering variables for the minimization of data redundancy and the maximization of variable relevancy. Existing clustering methods, however, depend on nontrivial assumptions about the data structure. Note that nonlinear interdependence among variables poses significant challenges on the traditional framework of predictive modeling. In the present work, we reformulate the problem of variable clustering from an information theoretic perspective that does not require the assumption of data structure for the identification of nonlinear interdependence among variables. Specifically, we propose the use of mutual information to characterize and measure nonlinear correlation structures among variables. Further, we develop Dirichlet process (DP) models to cluster variables based on the mutual-information measures among variables. Finally, orthonormalized variables in each cluster are integrated with group elastic-net model to improve the performance of predictive modeling. Both simulation and real-world case studies showed that the proposed methodology not only effectively reveals the nonlinear interdependence structures among variables but also outperforms traditional variable clustering algorithms such as hierarchical clustering. PMID:27966581

A Novel Information-Theoretic Approach for Variable Clustering and Predictive Modeling Using Dirichlet Process Mixtures.

PubMed

Chen, Yun; Yang, Hui

2016-12-14

In the era of big data, there are increasing interests on clustering variables for the minimization of data redundancy and the maximization of variable relevancy. Existing clustering methods, however, depend on nontrivial assumptions about the data structure. Note that nonlinear interdependence among variables poses significant challenges on the traditional framework of predictive modeling. In the present work, we reformulate the problem of variable clustering from an information theoretic perspective that does not require the assumption of data structure for the identification of nonlinear interdependence among variables. Specifically, we propose the use of mutual information to characterize and measure nonlinear correlation structures among variables. Further, we develop Dirichlet process (DP) models to cluster variables based on the mutual-information measures among variables. Finally, orthonormalized variables in each cluster are integrated with group elastic-net model to improve the performance of predictive modeling. Both simulation and real-world case studies showed that the proposed methodology not only effectively reveals the nonlinear interdependence structures among variables but also outperforms traditional variable clustering algorithms such as hierarchical clustering.

Density-functional theory study of the geometries, stabilities, and electronic properties of Au n Rb (n = 1-10) clusters: comparison with pure gold clusters

NASA Astrophysics Data System (ADS)

Hu, Yan-Fei; Jiang, Gang; Meng, Da-Qiao

2012-01-01

The density functional method with the relativistic effective core potential has been employed to investigate systematically the geometric structures, relative stabilities, growth-pattern behavior, and electronic properties of small bimetallic Au n Rb (n = 1-10) and pure gold Au n (n ≤ 11) clusters. For the geometric structures of the Au n Rb (n = 1-10) clusters, the dominant growth pattern is for a Rb-substituted Au n +1 cluster or one Au atom capped on a Au n -1Rb cluster, and the turnover point from a two-dimensional to a three-dimensional structure occurs at n = 4. Moreover, the stability of the ground-state structures of these clusters has been examined via an analysis of the average atomic binding energies, fragmentation energies, and the second-order difference of energies as a function of cluster size. The results exhibit a pronounced even-odd alternation phenomenon. The same pronounced even-odd alternations are found for the HOMO-LUMO gap, VIPs, VEAs, and the chemical hardness. In addition, about one electron charge transfers from the Au n host to the Rb atom in each corresponding Au n Rb cluster.

The program structure does not reliably recover the correct population structure when sampling is uneven: subsampling and new estimators alleviate the problem.

PubMed

Puechmaille, Sebastien J

2016-05-01

Inferences of population structure and more precisely the identification of genetically homogeneous groups of individuals are essential to the fields of ecology, evolutionary biology and conservation biology. Such population structure inferences are routinely investigated via the program structure implementing a Bayesian algorithm to identify groups of individuals at Hardy-Weinberg and linkage equilibrium. While the method is performing relatively well under various population models with even sampling between subpopulations, the robustness of the method to uneven sample size between subpopulations and/or hierarchical levels of population structure has not yet been tested despite being commonly encountered in empirical data sets. In this study, I used simulated and empirical microsatellite data sets to investigate the impact of uneven sample size between subpopulations and/or hierarchical levels of population structure on the detected population structure. The results demonstrated that uneven sampling often leads to wrong inferences on hierarchical structure and downward-biased estimates of the true number of subpopulations. Distinct subpopulations with reduced sampling tended to be merged together, while at the same time, individuals from extensively sampled subpopulations were generally split, despite belonging to the same panmictic population. Four new supervised methods to detect the number of clusters were developed and tested as part of this study and were found to outperform the existing methods using both evenly and unevenly sampled data sets. Additionally, a subsampling strategy aiming to reduce sampling unevenness between subpopulations is presented and tested. These results altogether demonstrate that when sampling evenness is accounted for, the detection of the correct population structure is greatly improved. © 2016 John Wiley & Sons Ltd.

Site-directed mutagenesis of Azotobacter vinelandii ferredoxin I: [Fe-S] cluster-driven protein rearrangement.

PubMed Central

Martín, A E; Burgess, B K; Stout, C D; Cash, V L; Dean, D R; Jensen, G M; Stephens, P J

1990-01-01

Azotobacter vinelandii ferredoxin I is a small protein that contains one [4Fe-4S] cluster and one [3Fe-4S] cluster. Recently the x-ray crystal structure has been redetermined and the fdxA gene, which encodes the protein, has been cloned and sequenced. Here we report the site-directed mutation of Cys-20, which is a ligand of the [4Fe-4S] cluster in the native protein, to alanine and the characterization of the protein product by x-ray crystallographic and spectroscopic methods. The data show that the mutant protein again contains one [4Fe-4S] cluster and one [3Fe-4S] cluster. The new [4Fe-4S] cluster obtains its fourth ligand from Cys-24, a free cysteine in the native structure. The formation of this [4Fe-4S] cluster drives rearrangement of the protein structure. PMID:2153958

Structures and stabilities of Al(n) (+), Al(n), and Al(n) (-) (n=13-34) clusters.

PubMed

Aguado, Andrés; López, José M

2009-02-14

Putative global minima of neutral (Al(n)) and singly charged (Al(n) (+) and Al(n) (-)) aluminum clusters with n=13-34 have been located from first-principles density functional theory structural optimizations. The calculations include spin polarization and employ the generalized gradient approximation of Perdew, Burke, and Ernzerhof to describe exchange-correlation electronic effects. Our results show that icosahedral growth dominates the structures of aluminum clusters for n=13-22. For n=23-34, there is a strong competition between decahedral structures, relaxed fragments of a fcc crystalline lattice (some of them including stacking faults), and hexagonal prismatic structures. For such small cluster sizes, there is no evidence yet for a clear establishment of the fcc atomic packing prevalent in bulk aluminum. The global minimum structure for a given number of atoms depends significantly on the cluster charge for most cluster sizes. An explicit comparison is made with previous theoretical results in the range n=13-30: for n=19, 22, 24, 25, 26, 29, 30 we locate a lower energy structure than previously reported. Sizes n=32, 33 are studied here for the first time by an ab initio technique.

Large scale structural optimization of trimetallic Cu-Au-Pt clusters up to 147 atoms

NASA Astrophysics Data System (ADS)

Wu, Genhua; Sun, Yan; Wu, Xia; Chen, Run; Wang, Yan

2017-10-01

The stable structures of Cu-Au-Pt clusters up to 147 atoms are optimized by using an improved adaptive immune optimization algorithm (AIOA-IC method), in which several motifs, such as decahedron, icosahedron, face centered cubic, sixfold pancake, and Leary tetrahedron, are randomly selected as the inner cores of the starting structures. The structures of Cu8AunPt30-n (n = 1-29), Cu8AunPt47-n (n = 1-46), and partial 75-, 79-, 100-, and 147-atom clusters are analyzed. Cu12Au93Pt42 cluster has onion-like Mackay icosahedral motif. The segregation phenomena of Cu, Au and Pt in clusters are explained by the atomic radius, surface energy, and cohesive energy.

Hallucinogens and cannabinoids for headache.

PubMed

McGeeney, Brian E

2012-10-01

Most hallucinogens and cannabinoids fall into Federal Controlled Substances schedule 1, meaning they cannot be prescribed by practitioners, allegedly have no accepted medical use, and have a high abuse potential. The legal and regulatory status has inhibited clinical research on these substances such that there are no blinded studies from which to assess true efficacy. Despite such classification, hallucinogens and cannabinoids are used by patients with headache on occasion. Cannabinoids in particular have a long history of use for headache and migraine before prohibition and are still used by patients as a migraine abortive. Hallucinogens are being increasing used by cluster headache patients outside of physician recommendation mainly to abort a cluster period and to maintain quiescence for which there is considerable anecdotal success. © 2012 American Headache Society.

Word-initial rhotic clusters in typically developing children: European Portuguese.

PubMed

Ramalho, Ana Margarida; Freitas, M João

2018-01-01

Rhotic clusters are complex structures segmentally and prosodically and are frequently one of the last structures acquired by Portuguese-speaking children. This paper describes cross-sectional data for word-initial (WI) rhotic tap clusters in typically developing 3-4- and 5-year-olds in Portugal. Additional information is provided on WI /l/ as a singleton and in clusters. A native speaker audio-recorded and transcribed single words in a story-telling task. Results for WI rhotic clusters show an age effect consistent with previous research on European Portuguese. Singleton /l/ was in advance of /l/-clusters as expected, but the tap clusters were in advance of the /l/-clusters, possibly reflecting the velarized characteristics of the lateral. The prosodic variables word stress and word length were relevant for the WI rhotic clusters: shorter words and stressed syllables showed higher accuracy. Finally, mismatches ('errors') mainly reflected negative structural constraints (deletion of C2 and epenthesis) rather than segmental constraints (substitutions).

A hierarchical clustering methodology for the estimation of toxicity.

PubMed

Martin, Todd M; Harten, Paul; Venkatapathy, Raghuraman; Das, Shashikala; Young, Douglas M

2008-01-01

ABSTRACT A quantitative structure-activity relationship (QSAR) methodology based on hierarchical clustering was developed to predict toxicological endpoints. This methodology utilizes Ward's method to divide a training set into a series of structurally similar clusters. The structural similarity is defined in terms of 2-D physicochemical descriptors (such as connectivity and E-state indices). A genetic algorithm-based technique is used to generate statistically valid QSAR models for each cluster (using the pool of descriptors described above). The toxicity for a given query compound is estimated using the weighted average of the predictions from the closest cluster from each step in the hierarchical clustering assuming that the compound is within the domain of applicability of the cluster. The hierarchical clustering methodology was tested using a Tetrahymena pyriformis acute toxicity data set containing 644 chemicals in the training set and with two prediction sets containing 339 and 110 chemicals. The results from the hierarchical clustering methodology were compared to the results from several different QSAR methodologies.

Cluster synchronization induced by one-node clusters in networks with asymmetric negative couplings

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Jianbao; Ma, Zhongjun, E-mail: mzj1234402@163.com; Zhang, Gang

2013-12-15

This paper deals with the problem of cluster synchronization in networks with asymmetric negative couplings. By decomposing the coupling matrix into three matrices, and employing Lyapunov function method, sufficient conditions are derived for cluster synchronization. The conditions show that the couplings of multi-node clusters from one-node clusters have beneficial effects on cluster synchronization. Based on the effects of the one-node clusters, an effective and universal control scheme is put forward for the first time. The obtained results may help us better understand the relation between cluster synchronization and cluster structures of the networks. The validity of the control scheme ismore » confirmed through two numerical simulations, in a network with no cluster structure and in a scale-free network.« less

Whole genome sequencing of the monomorphic pathogen Mycobacterium bovis reveals local differentiation of cattle clinical isolates.

PubMed

Lasserre, Moira; Fresia, Pablo; Greif, Gonzalo; Iraola, Gregorio; Castro-Ramos, Miguel; Juambeltz, Arturo; Nuñez, Álvaro; Naya, Hugo; Robello, Carlos; Berná, Luisa

2018-01-02

Bovine tuberculosis (bTB) poses serious risks to animal welfare and economy, as well as to public health as a zoonosis. Its etiological agent, Mycobacterium bovis, belongs to the Mycobacterium tuberculosis complex (MTBC), a group of genetically monomorphic organisms featured by a remarkably high overall nucleotide identity (99.9%). Indeed, this characteristic is of major concern for correct typing and determination of strain-specific traits based on sequence diversity. Due to its historical economic dependence on cattle production, Uruguay is deeply affected by the prevailing incidence of Mycobacterium bovis. With the world's highest number of cattle per human, and its intensive cattle production, Uruguay represents a particularly suited setting to evaluate genomic variability among isolates, and the diversity traits associated to this pathogen. We compared 186 genomes from MTBC strains isolated worldwide, and found a highly structured population in M. bovis. The analysis of 23 new M. bovis genomes, belonging to strains isolated in Uruguay evidenced three groups present in the country. Despite presenting an expected highly conserved genomic structure and sequence, these strains segregate into a clustered manner within the worldwide phylogeny. Analysis of the non-pe/ppe differential areas against a reference genome defined four main sources of variability, namely: regions of difference (RD), variable genes, duplications and novel genes. RDs and variant analysis segregated the strains into clusters that are concordant with their spoligotype identities. Due to its high homoplasy rate, spoligotyping failed to reflect the true genomic diversity among worldwide representative strains, however, it remains a good indicator for closely related populations. This study introduces a comprehensive population structure analysis of worldwide M. bovis isolates. The incorporation and analysis of 23 novel Uruguayan M. bovis genomes, sheds light onto the genomic diversity of this pathogen, evidencing the existence of greater genetic variability among strains than previously contemplated.

Planar-to-Tubular Structural Transition in Boron Clusters: B20 as the Embryo of Single-Walled Boron Nanotubes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Boggavarapu, Kiran; Bulusu, Satya; Zhai, Hua JIN.

Experimental and computational simulations revealed that boron clusters, which favor planar (2D) structures up to 18 atoms, prefer three-dimensional (3D) structures beginning at 20 atoms. Using global optimization methods, we found that the B20 neutral cluster has a double-ring tubular structure with a diameter of 5.2 ?. In the B20- anion, the tubular structure is shown to be isoenergetic to 2D structures, which were observed and confirmed by photoelectron spectroscopy. The 2D to 3D structural transition observed at B20, reminiscent to the ring-to-fullerene transition at C20 in carbon clusters, suggests it may be considered as the embryo of the thinnestmore » single-walled boron nanotubes.« less

Thoracic outlet syndrome: a controversial clinical condition. Part 1: anatomy, and clinical examination/diagnosis

PubMed Central

Hooper, Troy L; Denton, Jeff; McGalliard, Michael K; Brismée, Jean-Michel; Sizer, Phillip S

2010-01-01

Thoracic outlet syndrome (TOS) is a frequently overlooked peripheral nerve compression or tension event that creates difficulties for the clinician regarding diagnosis and management. Investigators have categorized this condition as vascular versus neurogenic, where vascular TOS can be subcategorized as either arterial or venous and neurogenic TOS can subcategorized as either true or disputed. The thoracic outlet anatomical container presents with several key regional components, each capable of compromising the neurovascular structures coursing within. Bony and soft tissue abnormalities, along with mechanical dysfunctions, may contribute to neurovascular compromise. Diagnosing TOS can be challenging because the symptoms vary greatly amongst patients with the disorder, thus lending to other conditions including a double crush syndrome. A careful history and thorough clinical examination are the most important components in establishing the diagnosis of TOS. Specific clinical tests, whose accuracy has been documented, can be used to support a clinical diagnosis, especially when a cluster of positive tests are witnessed. PMID:21655389

Statistical discovery of site inter-dependencies in sub-molecular hierarchical protein structuring

PubMed Central

2012-01-01

Background Much progress has been made in understanding the 3D structure of proteins using methods such as NMR and X-ray crystallography. The resulting 3D structures are extremely informative, but do not always reveal which sites and residues within the structure are of special importance. Recently, there are indications that multiple-residue, sub-domain structural relationships within the larger 3D consensus structure of a protein can be inferred from the analysis of the multiple sequence alignment data of a protein family. These intra-dependent clusters of associated sites are used to indicate hierarchical inter-residue relationships within the 3D structure. To reveal the patterns of associations among individual amino acids or sub-domain components within the structure, we apply a k-modes attribute (aligned site) clustering algorithm to the ubiquitin and transthyretin families in order to discover associations among groups of sites within the multiple sequence alignment. We then observe what these associations imply within the 3D structure of these two protein families. Results The k-modes site clustering algorithm we developed maximizes the intra-group interdependencies based on a normalized mutual information measure. The clusters formed correspond to sub-structural components or binding and interface locations. Applying this data-directed method to the ubiquitin and transthyretin protein family multiple sequence alignments as a test bed, we located numerous interesting associations of interdependent sites. These clusters were then arranged into cluster tree diagrams which revealed four structural sub-domains within the single domain structure of ubiquitin and a single large sub-domain within transthyretin associated with the interface among transthyretin monomers. In addition, several clusters of mutually interdependent sites were discovered for each protein family, each of which appear to play an important role in the molecular structure and/or function. Conclusions Our results demonstrate that the method we present here using a k-modes site clustering algorithm based on interdependency evaluation among sites obtained from a sequence alignment of homologous proteins can provide significant insights into the complex, hierarchical inter-residue structural relationships within the 3D structure of a protein family. PMID:22793672

Statistical discovery of site inter-dependencies in sub-molecular hierarchical protein structuring.

PubMed

Durston, Kirk K; Chiu, David Ky; Wong, Andrew Kc; Li, Gary Cl

2012-07-13

Much progress has been made in understanding the 3D structure of proteins using methods such as NMR and X-ray crystallography. The resulting 3D structures are extremely informative, but do not always reveal which sites and residues within the structure are of special importance. Recently, there are indications that multiple-residue, sub-domain structural relationships within the larger 3D consensus structure of a protein can be inferred from the analysis of the multiple sequence alignment data of a protein family. These intra-dependent clusters of associated sites are used to indicate hierarchical inter-residue relationships within the 3D structure. To reveal the patterns of associations among individual amino acids or sub-domain components within the structure, we apply a k-modes attribute (aligned site) clustering algorithm to the ubiquitin and transthyretin families in order to discover associations among groups of sites within the multiple sequence alignment. We then observe what these associations imply within the 3D structure of these two protein families. The k-modes site clustering algorithm we developed maximizes the intra-group interdependencies based on a normalized mutual information measure. The clusters formed correspond to sub-structural components or binding and interface locations. Applying this data-directed method to the ubiquitin and transthyretin protein family multiple sequence alignments as a test bed, we located numerous interesting associations of interdependent sites. These clusters were then arranged into cluster tree diagrams which revealed four structural sub-domains within the single domain structure of ubiquitin and a single large sub-domain within transthyretin associated with the interface among transthyretin monomers. In addition, several clusters of mutually interdependent sites were discovered for each protein family, each of which appear to play an important role in the molecular structure and/or function. Our results demonstrate that the method we present here using a k-modes site clustering algorithm based on interdependency evaluation among sites obtained from a sequence alignment of homologous proteins can provide significant insights into the complex, hierarchical inter-residue structural relationships within the 3D structure of a protein family.

[A phylogenetic analysis of plant communities of Teberda Biosphere Reserve].

PubMed

Shulakov, A A; Egorov, A V; Onipchenko, V G

2016-01-01

Phylogenetic analysis of communities is based on the comparison of distances on the phylogenetic tree between species of a community under study and those distances in random samples taken out of local flora. It makes it possible to determine to what extent a community composition is formed by more closely related species (i.e., "clustered") or, on the opposite, it is more even and includes species that are less related with each other. The first case is usually interpreted as a result of strong influence caused by abiotic factors, due to which species with similar ecology, a priori more closely related, would remain: In the second case, biotic factors, such as competition, may come to the fore and lead to forming a community out of distant clades due to divergence of their ecological niches: The aim of this' study Was Ad explore the phylogenetic structure in communities of the northwestern Caucasus at two spatial scales - the scale of area from 4 to 100 m2 and the smaller scale within a community. The list of local flora of the alpine belt has been composed using the database of geobotanic descriptions carried out in Teberda Biosphere Reserve at true altitudes exceeding.1800 m. It includes 585 species of flowering plants belonging to 57 families. Basal groups of flowering plants are.not represented in the list. At the scale of communities of three classes, namely Thlaspietea rotundifolii - commumties formed on screes and pebbles, Calluno-Ulicetea - alpine meadow, and Mulgedio-Aconitetea subalpine meadows, have not demonstrated significant distinction of phylogenetic structure. At intra level, for alpine meadows the larger share of closely related species. (clustered community) is detected. Significantly clustered happen to be those communities developing on rocks (class Asplenietea trichomanis) and alpine (class Juncetea trifidi). At the same time, alpine lichen proved to have even phylogenetic structure at the small scale. Alpine (class Salicetea herbaceae) that develop under conditions of winter snow accumulation were more,even at the both.scale, i.e., contained more diverse and distantly related plant species compared with random samples. (Scheuchzerio-Caricetea fuscae) aquatic communities in cold (Montio-Cardaminetea), sedge meadows (Carici rupestris-Kobresietea bellardii), and communities, in which shrubs and predominated (juniper and rhododendron elfin woods, class Loiseleurio-Vaccinietea), have been studied only at the larger scale and showed significant evenness of species composition, i.e., were phylogenetically more diverse compared with random samples.

Structure of fluorescent metal clusters on a DNA template.

NASA Astrophysics Data System (ADS)

Vdovichev, A. A.; Sych, T. S.; Reveguk, Z. V.; Smirnova, A. A.; Maksimov, D. A.; Ramazanov, R. R.; Kononov, A. I.

2016-08-01

Luminescent metal clusters are a subject of growing interest in recent years due to their bright emission from visible to near infrared range. Detailed structure of the fluorescent complexes of Ag and other metal clusters with ligands still remains a challenging task. In this joint experimental and theoretical study we synthesized Ag-DNA complexes on a DNA oligonucleotide emitting in violet- green spectral range. The structure of DNA template was determined by means of various spectral measurements (CD, MS, XPS). Comparison of the experimental fluorescent excitation spectra and calculated absorption spectra for different QM/MM optimized structures allowed us to determine the detailed structure of the green cluster containing three silver atoms in the stem of the DNA hairpin structure stabilized by cytosine-Ag+-cytosine bonds.

Polymorphism in magic-sized Au144(SR)60 clusters

NASA Astrophysics Data System (ADS)

Jensen, Kirsten M. Ø.; Juhas, Pavol; Tofanelli, Marcus A.; Heinecke, Christine L.; Vaughan, Gavin; Ackerson, Christopher J.; Billinge, Simon J. L.

2016-06-01

Ultra-small, magic-sized metal nanoclusters represent an important new class of materials with properties between molecules and particles. However, their small size challenges the conventional methods for structure characterization. Here we present the structure of ultra-stable Au144(SR)60 magic-sized nanoclusters obtained from atomic pair distribution function analysis of X-ray powder diffraction data. The study reveals structural polymorphism in these archetypal nanoclusters. In addition to confirming the theoretically predicted icosahedral-cored cluster, we also find samples with a truncated decahedral core structure, with some samples exhibiting a coexistence of both cluster structures. Although the clusters are monodisperse in size, structural diversity is apparent. The discovery of polymorphism may open up a new dimension in nanoscale engineering.

The Role of Large-Scale Structure and Assembly in the Quenching of Star Formation in Cluster Galaxies at z 0.2

NASA Astrophysics Data System (ADS)

Moran, Sean; Smith, G.; Haines, C.; Egami, E.; Hardegree-Ullman, E.; Heckman, T.

2010-01-01

We present results from LoCuSS, the Local Cluster Substructure Survey, on the distribution and abundance of cluster galaxies showing signatures of recently quenched star formation, within a sample of 15 z 0.2 clusters. Combining LoCuSS' wide-field UV through NIR photometry with weak-lensing derived mass maps for these clusters, we identify passive galaxies that have undergone recent quenching via both rapid (100Myr) and slow (1Gyr) mechanisms. By studying their abundance in a statistically significant sample of z 0.2 clusters, we explore how the effectiveness of environmental quenching of star formation varies as a function of the level of cluster substructure, in addition to global cluster characteristics such as mass or X-ray luminosity and temperature, with the aim of understanding the role that pre-processing of galaxies within groups and filaments plays in the overall buildup of the morphology-density and SFR-density relations. We find that clusters with large levels of substructure indicative of recent assembly or cluster-cluster mergers host a higher fraction of galaxies with signs of recent ram-pressure stripping by the hot intra-cluster gas. In addition, we find that the fraction of post-starburst galaxies increases with cluster mass (M500), but fractions of optically-selected AGN and GALEX-defined "Green Valley" galaxies show the opposite trend, being most abundant in rather low-mass clusters. These trends suggest a picture where quenching of star formation occurs most vigorously in actively assembling structures, with comparatively little activity in the most massive structures where most of the nearby large-scale structure has already been accreted and Virialized into the main cluster body.

Dynamic multifactor clustering of financial networks

NASA Astrophysics Data System (ADS)

Ross, Gordon J.

2014-02-01

We investigate the tendency for financial instruments to form clusters when there are multiple factors influencing the correlation structure. Specifically, we consider a stock portfolio which contains companies from different industrial sectors, located in several different countries. Both sector membership and geography combine to create a complex clustering structure where companies seem to first be divided based on sector, with geographical subclusters emerging within each industrial sector. We argue that standard techniques for detecting overlapping clusters and communities are not able to capture this type of structure and show how robust regression techniques can instead be used to remove the influence of both sector and geography from the correlation matrix separately. Our analysis reveals that prior to the 2008 financial crisis, companies did not tend to form clusters based on geography. This changed immediately following the crisis, with geography becoming a more important determinant of clustering structure.

The Detection and Statistics of Giant Arcs behind CLASH Clusters

NASA Astrophysics Data System (ADS)

Xu, Bingxiao; Postman, Marc; Meneghetti, Massimo; Seitz, Stella; Zitrin, Adi; Merten, Julian; Maoz, Dani; Frye, Brenda; Umetsu, Keiichi; Zheng, Wei; Bradley, Larry; Vega, Jesus; Koekemoer, Anton

2016-02-01

We developed an algorithm to find and characterize gravitationally lensed galaxies (arcs) to perform a comparison of the observed and simulated arc abundance. Observations are from the Cluster Lensing And Supernova survey with Hubble (CLASH). Simulated CLASH images are created using the MOKA package and also clusters selected from the high-resolution, hydrodynamical simulations, MUSIC, over the same mass and redshift range as the CLASH sample. The algorithm's arc elongation accuracy, completeness, and false positive rate are determined and used to compute an estimate of the true arc abundance. We derive a lensing efficiency of 4 ± 1 arcs (with length ≥6″ and length-to-width ratio ≥7) per cluster for the X-ray-selected CLASH sample, 4 ± 1 arcs per cluster for the MOKA-simulated sample, and 3 ± 1 arcs per cluster for the MUSIC-simulated sample. The observed and simulated arc statistics are in full agreement. We measure the photometric redshifts of all detected arcs and find a median redshift zs = 1.9 with 33% of the detected arcs having zs > 3. We find that the arc abundance does not depend strongly on the source redshift distribution but is sensitive to the mass distribution of the dark matter halos (e.g., the c-M relation). Our results show that consistency between the observed and simulated distributions of lensed arc sizes and axial ratios can be achieved by using cluster-lensing simulations that are carefully matched to the selection criteria used in the observations.

Rationalizing the role of structural motif and underlying electronic structure in the finite temperature behavior of atomic clusters

NASA Astrophysics Data System (ADS)

Susan, Anju; Joshi, Kavita

2014-04-01

Melting in finite size systems is an interesting but complex phenomenon. Many factors affect melting and owing to their interdependencies it is a challenging task to rationalize their roles in the phase transition. In this work, we demonstrate how structural motif of the ground state influences melting transition in small clusters. Here, we report a case with clusters of aluminum and gallium having same number of atoms, valence electrons, and similar structural motif of the ground state but drastically different melting temperatures. We have employed Born-Oppenheimer molecular dynamics to simulate the solid-like to liquid-like transition in these clusters. Our simulations have reproduced the experimental trends fairly well. Further, the detailed analysis of isomers has brought out the role of the ground state structure and underlying electronic structure in the finite temperature behavior of these clusters. For both clusters, isomers accessible before cluster melts have striking similarities and does have strong influence of the structural motif of the ground state. Further, the shape of the heat capacity curve is similar in both the cases but the transition is more spread over for Al36 which is consistent with the observed isomerization pattern. Our simulations also suggest a way to characterize transition region on the basis of accessibility of the ground state at a specific temperature.

Structure and dynamics of optically directed self-assembly of nanoparticles

PubMed Central

Roy, Debjit; Mondal, Dipankar; Goswami, Debabrata

2016-01-01

Self-assembly of nanoparticles leading to the formation of colloidal clusters often serves as the representative analogue for understanding molecular assembly. Unravelling the in situ structure and dynamics of such clusters in liquid suspensions is highly challenging. Presently colloidal clusters are first isolated from their generating environment and then their structures are probed by light scattering methods. In order to measure the in situ structure and dynamics of colloidal clusters, we have generated them using the high-repetition-rate femtosecond laser pulse optical tweezer. Since the constituent of our dimer, trimer or tetramer clusters are 250 nm radius two-photon resonant fluorophore coated nanospheres under the optical trap, they inherently produce Two-Photon Fluorescence, which undergo intra-nanosphere Fluorescence Energy Transfer. This unique energy transfer signature, in turn, enables us to visualize structures and orientations of these colloidal clusters during the process of their formation and subsequent dynamics in a liquid suspension. We also show that due to shape-birefringence, orientation and structural control of these colloidal clusters are possible as the polarization of the trapping laser is changed from linear to circular. We thus report important progress in sampling the smallest possible aggregates of nanoparticles, dimers, trimers or tetramers, formed early in the self-assembly process. PMID:27006305

Structure of bicomponent particles synthesized from colliding metal clusters

NASA Astrophysics Data System (ADS)

Kryzhevich, D. S.; Zolnikov, K. P.; Korchuganov, A. V.; Psakhie, S. G.

2017-12-01

Here, based on a molecular dynamics simulation with many-body interaction potentials, we consider several scenarios of the formation of bicomponent particles from colliding clusters in an electrical explosion of Cu and Ni wires. The data suggest that the structure of bicomponent particles depends largely on the explosion time of one wire with respect to the other and on the phase state of colliding clusters. Diagrams are presented demonstrating the dynamics of bicomponent particles with block structure synthesized from crystalline Ni and molten Cu clusters.

Structural study of CH4, CO2 and H2O clusters containing from several tens to several thousands of molecules

NASA Astrophysics Data System (ADS)

Torchet, G.; Farges, J.; de Feraudy, M. F.; Raoult, B.

Clusters are produced during the free jet expansion of gaseous CH4, CO2 or H2O. For a given stagnation temperature To, the mean cluster size is easily increased by increasing the stagnation pressure p0. On the other hand, the cluster temperature does not depend on stagnation conditions but mainly on properties of the condensed gas. An electron diffraction analysis provides information about the cluster structure. Depending on whether the diffraction patterns exhibit crystalline lines or not, the structure is worked out either by using crystallographic methods or by constructing cluster models. When they contain more than a few thousand molecules, clusters show a crystalline structure identical to that of one phase, namely, the cubic phase, known in bulk solid: plastic phase (CH4), unique solid phase (CO2) or metastable cubic phase (H2O). When decreasing the cluster size, the studied compounds behave quite differently: CO2 clusters keep the same crystalline structure, CH4 clusters show the multilayer icosahedral structure wich has been found in rare gas clusters, and H2O clusters adopt a disordered structure different from the amorphous structures of bulk ice. Des agrégats sont produits au cours de la détente en jet libre des gaz CH4, CO2 ou H2O. Pour une température initiale donnée To, on accroît facilement la taille moyenne des agrégats en augmentant la pression initiale po . Par contre, la température des agrégats dépend principalement des propriétés du gaz condensé. Une analyse par diffraction électronique permet l'étude de la structure des agrégats. Selon que les diagrammes de diffraction contiennent ou non des raies cristallines, on a recours soit à des méthodes cristallographiques soit à la construction de modèles d'agrégats. Lorsqu'ils renferment plus de quelques milliers de molécules, les agrégats adoptent la structure cristalline de l'une des phases connues du solide massif et plus précisément la phase cubique : phase plastique pour CH4, phase solide unique pour CO2 ou phase cubique métastable pour H2O. Lorsque la taille des agrégats décroît, leurs comportements se révèlent très différents selon les molécules étudiées : les agrégats de CO2 conservent la même structure cristalline, les agrégats de CH4 adoptent la structure icosaédrique multicouche trouvée pour les agrégats de gaz rares, et les agrégats de glace adoptent une structure désordonnée différente des structures amorphes de la glace massive.

Mapping Dark Matter in Simulated Galaxy Clusters

NASA Astrophysics Data System (ADS)

Bowyer, Rachel

2018-01-01

Galaxy clusters are the most massive bound objects in the Universe with most of their mass being dark matter. Cosmological simulations of structure formation show that clusters are embedded in a cosmic web of dark matter filaments and large scale structure. It is thought that these filaments are found preferentially close to the long axes of clusters. We extract galaxy clusters from the simulations "cosmo-OWLS" in order to study their properties directly and also to infer their properties from weak gravitational lensing signatures. We investigate various stacking procedures to enhance the signal of the filaments and large scale structure surrounding the clusters to better understand how the filaments of the cosmic web connect with galaxy clusters. This project was supported in part by the NSF REU grant AST-1358980 and by the Nantucket Maria Mitchell Association.

Constrained spectral clustering under a local proximity structure assumption

NASA Technical Reports Server (NTRS)

Wagstaff, Kiri; Xu, Qianjun; des Jardins, Marie

2005-01-01

This work focuses on incorporating pairwise constraints into a spectral clustering algorithm. A new constrained spectral clustering method is proposed, as well as an active constraint acquisition technique and a heuristic for parameter selection. We demonstrate that our constrained spectral clustering method, CSC, works well when the data exhibits what we term local proximity structure.

New open cluster candidates discovered in the XSTPS-GAC survey

NASA Astrophysics Data System (ADS)

Guo, Jin-Cheng; Zhang, Hua-Wei; Zhang, Hui-Hua; Liu, Xiao-Wei; Yuan, Hai-Bo; Huang, Yang; Wang, Song; Chen, Li; Zhao, Hai-Bin; Liu, Ji-Feng; Chen, Bing-Qiu; Xiang, Mao-Sheng; Tian, Zhi-Jia; Huo, Zhi-Ying; Wang, Chun

2018-03-01

The Xuyi Schmidt Telescope Photometric Survey of the Galactic Anti-center (XSTPS-GAC) is a photometric sky survey that covers nearly 6000 deg2 towards the Galactic Anti-center (GAC) in the g, r, i bands. Half of its survey field is located on the Galactic Anti-center disk, which makes XSTPS-GAC highly suitable to search for new open clusters in the GAC region. In this paper, we report new open cluster candidates discovered in this survey, as well as properties of these open cluster candidates, such as age, distance and reddening, derived by isochrone fitting in the color-magnitude diagram (CMD). These open cluster candidates are stellar density peaks detected in the star density maps by applying the method from Koposov et al. Each candidate is inspected in terms of its true color image composed from three XSTPS-GAC band images. Then its CMD is checked, in order to identify whether the central region stars have a clear isochrone-like trend differing from background stars. The parameters derived from isochrone fitting for these candidates are mainly based on three band photometry of XSTPS-GAC. Moreover, when these new candidates are able to be seen clearly in 2MASS data, their parameters are also derived based on the 2MASS (J – H, J) CMD. There are a total of 320 known open clusters rediscovered and 24 new open cluster candidates discovered in this work. Furthermore, the parameters of these new candidates, as well as another 11 previously known open clusters, are properly determined for the first time.

Photometry and spectroscopy in the open cluster Alpha Persei, 2

NASA Technical Reports Server (NTRS)

Prosser, Charles F.

1993-01-01

Results from a combination of new spectroscopic and photometric observations in the lower main-sequence and pre-main sequence of the open cluster alpha Persei are presented. New echelle spectroscopy has provided radial and rotational velocity information for thirteen candidate members, three of which are nonmembers based on radial velocity, absence of a Li 6707A feature, and absence of H-alpha emission. A set of revised rotational velocity estimates for several slowly rotating candidates identified earlier is given, yielding rotational velocities as low as 7 km/s for two apparent cluster members. VRI photometry for several pre-main sequence members is given; the new (V,V-I(sub K)) photometry yields a more clearly defined pre-main sequence. A list of approximately 43 new faint candidate members based on the (V,V-I(sub K)) CCD photometry is presented in an effort to identify additional cluster members at very low masses. Low-dispersion spectra obtained for several of these candidates provide in some cases supporting evidence for cluster membership. The single brown dwarf candidate in this cluster is for the first time placed in a color-magnitude diagram with other cluster members, providing a better means for establishing its true status. Stars from among the list of new photometric candidates may provide the means for establishing a sequence of cluster members down to very faint magnitudes (V approximately 21) and consequently very low masses. New coordinate determinations for previous candidate members and finding charts for the new photometric candidates are provided in appendices.

A density functional theory study on the structural and electronic properties of PbxSbySez (x + y + z = 2, 3) clusters

NASA Astrophysics Data System (ADS)

Peköz, Rengi˙n; Erkoç, Şaki˙r

2018-01-01

The structural and electronic properties of neutral ternary PbxSbySez clusters (x + y + z = 2, 3) in their ground states have been explored by means of density functional theory calculations. The geometric structures and binding energies are systematically explored and for the most stable configurations of each cluster type vibrational frequencies, charges on atoms, energy difference between highest occupied and lowest unoccupied molecular orbitals, and the possible dissociations channels have been analyzed. Depending on being binary or ternary cluster and composition, the most energetic structures have singlet, doublet or triplet ground states, and trimers prefer to form isosceles, equilateral or scalene triangle structure.

Electronic and magnetic properties of small rhodium clusters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Soon, Yee Yeen; Yoon, Tiem Leong; Lim, Thong Leng

2015-04-24

We report a theoretical study of the electronic and magnetic properties of rhodium-atomic clusters. The lowest energy structures at the semi-empirical level of rhodium clusters are first obtained from a novel global-minimum search algorithm, known as PTMBHGA, where Gupta potential is used to describe the atomic interaction among the rhodium atoms. The structures are then re-optimized at the density functional theory (DFT) level with exchange-correlation energy approximated by Perdew-Burke-Ernzerhof generalized gradient approximation. For the purpose of calculating the magnetic moment of a given cluster, we calculate the optimized structure as a function of the spin multiplicity within the DFT framework.more » The resultant magnetic moments with the lowest energies so obtained allow us to work out the magnetic moment as a function of cluster size. Rhodium atomic clusters are found to display a unique variation in the magnetic moment as the cluster size varies. However, Rh{sub 4} and Rh{sub 6} are found to be nonmagnetic. Electronic structures of the magnetic ground-state structures are also investigated within the DFT framework. The results are compared against those based on different theoretical approaches available in the literature.« less

Insights into geometries, stabilities, electronic structures, reactivity descriptors, and magnetic properties of bimetallic Nim Cun-m (m = 1, 2; n = 3-13) clusters: Comparison with pure copper clusters.

PubMed

Singh, Raman K; Iwasa, Takeshi; Taketsugu, Tetsuya

2018-05-25

A long-range corrected density functional theory (LC-DFT) was applied to study the geometric structures, relative stabilities, electronic structures, reactivity descriptors and magnetic properties of the bimetallic NiCu n -1 and Ni 2 Cu n -2 (n = 3-13) clusters, obtained by doping one or two Ni atoms to the lowest energy structures of Cu n , followed by geometry optimizations. The optimized geometries revealed that the lowest energy structures of the NiCu n -1 and Ni 2 Cu n -2 clusters favor the Ni atom(s) situated at the most highly coordinated position of the host copper clusters. The averaged binding energy, the fragmentation energies and the second-order energy differences signified that the Ni doped clusters can continue to gain an energy during the growth process. The electronic structures revealed that the highest occupied molecular orbital and the lowest unoccupied molecular orbital energies of the LC-DFT are reliable and can be used to predict the vertical ionization potential and the vertical electron affinity of the systems. The reactivity descriptors such as the chemical potential, chemical hardness and electrophilic power, and the reactivity principle such as the minimum polarizability principle are operative for characterizing and rationalizing the electronic structures of these clusters. Moreover, doping of Ni atoms into the copper clusters carry most of the total spin magnetic moment. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

A Fast SVM-Based Tongue's Colour Classification Aided by k-Means Clustering Identifiers and Colour Attributes as Computer-Assisted Tool for Tongue Diagnosis.

PubMed

Kamarudin, Nur Diyana; Ooi, Chia Yee; Kawanabe, Tadaaki; Odaguchi, Hiroshi; Kobayashi, Fuminori

2017-01-01

In tongue diagnosis, colour information of tongue body has kept valuable information regarding the state of disease and its correlation with the internal organs. Qualitatively, practitioners may have difficulty in their judgement due to the instable lighting condition and naked eye's ability to capture the exact colour distribution on the tongue especially the tongue with multicolour substance. To overcome this ambiguity, this paper presents a two-stage tongue's multicolour classification based on a support vector machine (SVM) whose support vectors are reduced by our proposed k -means clustering identifiers and red colour range for precise tongue colour diagnosis. In the first stage, k -means clustering is used to cluster a tongue image into four clusters of image background (black), deep red region, red/light red region, and transitional region. In the second-stage classification, red/light red tongue images are further classified into red tongue or light red tongue based on the red colour range derived in our work. Overall, true rate classification accuracy of the proposed two-stage classification to diagnose red, light red, and deep red tongue colours is 94%. The number of support vectors in SVM is improved by 41.2%, and the execution time for one image is recorded as 48 seconds.

A High-precision Trigonometric Parallax to an Ancient Metal-poor Globular Cluster

NASA Astrophysics Data System (ADS)

Brown, T. M.; Casertano, S.; Strader, J.; Riess, A.; VandenBerg, D. A.; Soderblom, D. R.; Kalirai, J.; Salinas, R.

2018-03-01

Using the Wide Field Camera 3 (WFC3) on the Hubble Space Telescope (HST), we have obtained a direct trigonometric parallax for the nearest metal-poor globular cluster, NGC 6397. Although trigonometric parallaxes have been previously measured for many nearby open clusters, this is the first parallax for an ancient metal-poor population—one that is used as a fundamental template in many stellar population studies. This high-precision measurement was enabled by the HST/WFC3 spatial-scanning mode, providing hundreds of astrometric measurements for dozens of stars in the cluster and also for Galactic field stars along the same sightline. We find a parallax of 0.418 ± 0.013 ± 0.018 mas (statistical, systematic), corresponding to a true distance modulus of 11.89 ± 0.07 ± 0.09 mag (2.39 ± 0.07 ± 0.10 kpc). The V luminosity at the stellar main-sequence turnoff implies an absolute cluster age of 13.4 ± 0.7 ± 1.2 Gyr. Based on observations made with the NASA/ESA Hubble Space Telescope, obtained at the Space Telescope Science Institute, which is operated by the Association of Universities for Research in Astronomy, Inc., under NASA contract NAS 5-26555. These observations are associated with programs GO-13817, GO-14336, and GO-14773.

A Fast SVM-Based Tongue's Colour Classification Aided by k-Means Clustering Identifiers and Colour Attributes as Computer-Assisted Tool for Tongue Diagnosis

PubMed Central

Ooi, Chia Yee; Kawanabe, Tadaaki; Odaguchi, Hiroshi; Kobayashi, Fuminori

2017-01-01

In tongue diagnosis, colour information of tongue body has kept valuable information regarding the state of disease and its correlation with the internal organs. Qualitatively, practitioners may have difficulty in their judgement due to the instable lighting condition and naked eye's ability to capture the exact colour distribution on the tongue especially the tongue with multicolour substance. To overcome this ambiguity, this paper presents a two-stage tongue's multicolour classification based on a support vector machine (SVM) whose support vectors are reduced by our proposed k-means clustering identifiers and red colour range for precise tongue colour diagnosis. In the first stage, k-means clustering is used to cluster a tongue image into four clusters of image background (black), deep red region, red/light red region, and transitional region. In the second-stage classification, red/light red tongue images are further classified into red tongue or light red tongue based on the red colour range derived in our work. Overall, true rate classification accuracy of the proposed two-stage classification to diagnose red, light red, and deep red tongue colours is 94%. The number of support vectors in SVM is improved by 41.2%, and the execution time for one image is recorded as 48 seconds. PMID:29065640

1 or 0? Cantorian Conundrums in the Contemporary Classroom

ERIC Educational Resources Information Center

Sriraman, Bharath; Knott, Libby

2006-01-01

In set theory, one comes across the notion of "vacuous truth." A statement is vacuously true if it is true but does not quite say anything. The structure of a vacuously true statement is typically of the form: everything with property A also has property B, with the caveat being that there is nothing in property A. For instance one could say: all…

Inert-Gas Condensed Co-W Nanoclusters: Formation, Structure and Magnetic Properties

NASA Astrophysics Data System (ADS)

Golkar-Fard, Farhad Reza

Rare-earth permanent magnets are used extensively in numerous technical applications, e.g. wind turbines, audio speakers, and hybrid/electric vehicles. The demand and production of rare-earth permanent magnets in the world has in the past decades increased significantly. However, the decrease in export of rare-earth elements from China in recent time has led to a renewed interest in developing rare-earth free permanent magnets. Elements such as Fe and Co have potential, due to their high magnetization, to be used as hosts in rare-earth free permanent magnets but a major challenge is to increase their magnetocrystalline anisotropy constant, K1, which largely drives the coercivity. Theoretical calculations indicate that dissolving the 5d transition metal W in Fe or Co increases the magnetocrystalline anisotropy. The challenge, though, is in creating a solid solution in hcp Co or bcc Fe, which under equilibrium conditions have negligible solubility. In this dissertation, the formation, structure, and magnetic properties of sub-10 nm Co-W clusters with W content ranging from 4 to 24 atomic percent were studied. Co-W alloy clusters with extended solubility of W in hcp Co were produced by inert gas condensation. The different processing conditions such as the cooling scheme and sputtering power were found to control the structural state of the as-deposited Co-W clusters. For clusters formed in the water-cooled formation chamber, the mean size and the fraction crystalline clusters increased with increasing power, while the fraction of crystalline clusters formed in the liquid nitrogen-cooled formation chamber was not as affected by the sputtering power. For the low W content clusters, the structural characterization revealed clusters predominantly single crystalline hcp Co(W) structure, a significant extension of W solubility when compared to the equilibrium solubility, but fcc Co(W) and Co3W structures were observed in very small and large clusters, respectively. At high W content, clusters with hcp Co(W), fcc Co(W) or Co3W structures were observed. The magnetic measurements at 10 K and 300 K revealed that the coercivity, saturation magnetization and magnetocrystalline anisotropy of the clusters formed in the water-cooled formation chamber were higher than for clusters formed in the liquid nitrogen-cooled formation chamber. The coercivity and magnetocrystalline anisotropy of the clusters increased as long as W was dissolved into the hcp Co structure. With increasing fraction of Co3W and fcc Co(W) clusters, as observed in the high-W content sample, the magnetic properties deteriorated significantly. The highest coercivity and magnetocrystalline anisotropy of 893 Oe and 3.9 x 106 ergs/cm3, respectively, was obtained at 10 K for the 5 at.% W clusters sputtered at 150 W in the water-cooled formation chamber.

The Distance to the Coma Cluster from the Tully--Fisher Relation

NASA Astrophysics Data System (ADS)

Herter, T.; Vogt, N. P.; Haynes, M. P.; Giovanelli, R.

1993-12-01

As part of a survey to determine the distances to nearby (z < .04) Abell clusters via application of the Tully--Fisher (TF) relation, we have obtained 21 cm HI line widths, optical rotation curves and photometric I--band CCD images of galaxies within and near the Coma cluster. Because spiral galaxies within the cluster itself are HI deficient and thus are detected marginally or not at all in HI, distance determinations using only the radio TF relation exclude true cluster members. Our sample includes eight HI deficient galaxies within 1.5 degrees of the cluster center, for which optical velocity widths are derived from their Hα and [NII] rotation curves. The 21 cm line widths have been extracted using a new algorithm designed to optimize the measurement for TF applications, taking into account the effects of spectral resolution and smoothing. The optical width is constructed from the velocity histogram, and is therefore a global value akin to the HI width. A correction for turbulent broadening of the HI is derived from comparison of the optical and HI widths. Using a combined sample of 260 galaxies in 11 clusters and an additional 30 field objects at comparable distances, we have performed a calibration of the radio and optical analogs of the TF relation. Preliminary results show a clear linear relationship with a small offset between optical and radio widths, and good agreement in deriving Tully--Fisher distances to clusters. Our Coma sample consists of 28 galaxies with optical widths and 42 with HI line widths, with an overlapping set of 20 galaxies. We will present the data on the Coma cluster, and discuss the results of our analysis.

Assessment of economic status in trauma registries: A new algorithm for generating population-specific clustering-based models of economic status for time-constrained low-resource settings.

PubMed

Eyler, Lauren; Hubbard, Alan; Juillard, Catherine

2016-10-01

Low and middle-income countries (LMICs) and the world's poor bear a disproportionate share of the global burden of injury. Data regarding disparities in injury are vital to inform injury prevention and trauma systems strengthening interventions targeted towards vulnerable populations, but are limited in LMICs. We aim to facilitate injury disparities research by generating a standardized methodology for assessing economic status in resource-limited country trauma registries where complex metrics such as income, expenditures, and wealth index are infeasible to assess. To address this need, we developed a cluster analysis-based algorithm for generating simple population-specific metrics of economic status using nationally representative Demographic and Health Surveys (DHS) household assets data. For a limited number of variables, g, our algorithm performs weighted k-medoids clustering of the population using all combinations of g asset variables and selects the combination of variables and number of clusters that maximize average silhouette width (ASW). In simulated datasets containing both randomly distributed variables and "true" population clusters defined by correlated categorical variables, the algorithm selected the correct variable combination and appropriate cluster numbers unless variable correlation was very weak. When used with 2011 Cameroonian DHS data, our algorithm identified twenty economic clusters with ASW 0.80, indicating well-defined population clusters. This economic model for assessing health disparities will be used in the new Cameroonian six-hospital centralized trauma registry. By describing our standardized methodology and algorithm for generating economic clustering models, we aim to facilitate measurement of health disparities in other trauma registries in resource-limited countries. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

Computational identification of developmental enhancers:conservation and function of transcription factor binding-site clustersin drosophila melanogaster and drosophila psedoobscura

DOE Office of Scientific and Technical Information (OSTI.GOV)

Berman, Benjamin P.; Pfeiffer, Barret D.; Laverty, Todd R.

2004-08-06

Background The identification of sequences that control transcription in metazoans is a major goal of genome analysis. In a previous study, we demonstrated that searching for clusters of predicted transcription factor binding sites could discover active regulatory sequences, and identified 37 regions of the Drosophila melanogaster genome with high densities of predicted binding sites for five transcription factors involved in anterior-posterior embryonic patterning. Nine of these clusters overlapped known enhancers. Here, we report the results of in vivo functional analysis of 27 remaining clusters. Results We generated transgenic flies carrying each cluster attached to a basal promoter and reporter gene,more » and assayed embryos for reporter gene expression. Six clusters are enhancers of adjacent genes: giant, fushi tarazu, odd-skipped, nubbin, squeeze and pdm2; three drive expression in patterns unrelated to those of neighboring genes; the remaining 18 do not appear to have enhancer activity. We used the Drosophila pseudoobscura genome to compare patterns of evolution in and around the 15 positive and 18 false-positive predictions. Although conservation of primary sequence cannot distinguish true from false positives, conservation of binding-site clustering accurately discriminates functional binding-site clusters from those with no function. We incorporated conservation of binding-site clustering into a new genome-wide enhancer screen, and predict several hundred new regulatory sequences, including 85 adjacent to genes with embryonic patterns. Conclusions Measuring conservation of sequence features closely linked to function - such as binding-site clustering - makes better use of comparative sequence data than commonly used methods that examine only sequence identity.« less

A nuclear phylogenetic analysis: SNPs, indels and SSRs deliver new insights into the relationships in the ‘true citrus fruit trees’ group (Citrinae, Rutaceae) and the origin of cultivated species

PubMed Central

Garcia-Lor, Andres; Curk, Franck; Snoussi-Trifa, Hager; Morillon, Raphael; Ancillo, Gema; Luro, François; Navarro, Luis; Ollitrault, Patrick

2013-01-01

Background and Aims Despite differences in morphology, the genera representing ‘true citrus fruit trees’ are sexually compatible, and their phylogenetic relationships remain unclear. Most of the important commercial ‘species’ of Citrus are believed to be of interspecific origin. By studying polymorphisms of 27 nuclear genes, the average molecular differentiation between species was estimated and some phylogenetic relationships between ‘true citrus fruit trees’ were clarified. Methods Sanger sequencing of PCR-amplified fragments from 18 genes involved in metabolite biosynthesis pathways and nine putative genes for salt tolerance was performed for 45 genotypes of Citrus and relatives of Citrus to mine single nucleotide polymorphisms (SNPs) and indel polymorphisms. Fifty nuclear simple sequence repeats (SSRs) were also analysed. Key Results A total of 16 238 kb of DNA was sequenced for each genotype, and 1097 single nucleotide polymorphisms (SNPs) and 50 indels were identified. These polymorphisms were more valuable than SSRs for inter-taxon differentiation. Nuclear phylogenetic analysis revealed that Citrus reticulata and Fortunella form a cluster that is differentiated from the clade that includes three other basic taxa of cultivated citrus (C. maxima, C. medica and C. micrantha). These results confirm the taxonomic subdivision between the subgenera Metacitrus and Archicitrus. A few genes displayed positive selection patterns within or between species, but most of them displayed neutral patterns. The phylogenetic inheritance patterns of the analysed genes were inferred for commercial Citrus spp. Conclusions Numerous molecular polymorphisms (SNPs and indels), which are potentially useful for the analysis of interspecific genetic structures, have been identified. The nuclear phylogenetic network for Citrus and its sexually compatible relatives was consistent with the geographical origins of these genera. The positive selection observed for a few genes will help further works to analyse the molecular basis of the variability of the associated traits. This study presents new insights into the origin of C. sinensis. PMID:23104641

A nuclear phylogenetic analysis: SNPs, indels and SSRs deliver new insights into the relationships in the 'true citrus fruit trees' group (Citrinae, Rutaceae) and the origin of cultivated species.

PubMed

Garcia-Lor, Andres; Curk, Franck; Snoussi-Trifa, Hager; Morillon, Raphael; Ancillo, Gema; Luro, François; Navarro, Luis; Ollitrault, Patrick

2013-01-01

Despite differences in morphology, the genera representing 'true citrus fruit trees' are sexually compatible, and their phylogenetic relationships remain unclear. Most of the important commercial 'species' of Citrus are believed to be of interspecific origin. By studying polymorphisms of 27 nuclear genes, the average molecular differentiation between species was estimated and some phylogenetic relationships between 'true citrus fruit trees' were clarified. Sanger sequencing of PCR-amplified fragments from 18 genes involved in metabolite biosynthesis pathways and nine putative genes for salt tolerance was performed for 45 genotypes of Citrus and relatives of Citrus to mine single nucleotide polymorphisms (SNPs) and indel polymorphisms. Fifty nuclear simple sequence repeats (SSRs) were also analysed. A total of 16 238 kb of DNA was sequenced for each genotype, and 1097 single nucleotide polymorphisms (SNPs) and 50 indels were identified. These polymorphisms were more valuable than SSRs for inter-taxon differentiation. Nuclear phylogenetic analysis revealed that Citrus reticulata and Fortunella form a cluster that is differentiated from the clade that includes three other basic taxa of cultivated citrus (C. maxima, C. medica and C. micrantha). These results confirm the taxonomic subdivision between the subgenera Metacitrus and Archicitrus. A few genes displayed positive selection patterns within or between species, but most of them displayed neutral patterns. The phylogenetic inheritance patterns of the analysed genes were inferred for commercial Citrus spp. Numerous molecular polymorphisms (SNPs and indels), which are potentially useful for the analysis of interspecific genetic structures, have been identified. The nuclear phylogenetic network for Citrus and its sexually compatible relatives was consistent with the geographical origins of these genera. The positive selection observed for a few genes will help further works to analyse the molecular basis of the variability of the associated traits. This study presents new insights into the origin of C. sinensis.

Probing the Structural, Electronic, and Magnetic Properties of Ag n V (n = 1-12) Clusters.

PubMed

Xiong, Ran; Die, Dong; Xiao, Lu; Xu, Yong-Gen; Shen, Xu-Ying

2017-12-16

The structural, electronic, and magnetic properties of Ag n V (n = 1-12) clusters have been studied using density functional theory and CALYPSO structure searching method. Geometry optimizations manifest that a vanadium atom in low-energy Ag n V clusters favors the most highly coordinated location. The substitution of one V atom for an Ag atom in Ag n + 1 (n ≥ 5) cluster modifies the lowest energy structure of the host cluster. The infrared spectra, Raman spectra, and photoelectron spectra of Ag n V (n = 1-12) clusters are simulated and can be used to determine the most stable structure in the future. The relative stability, dissociation channel, and chemical activity of the ground states are analyzed through atomic averaged binding energy, dissociation energy, and energy gap. It is found that V atom can improve the stability of the host cluster, Ag 2 excepted. The most possible dissociation channels are Ag n V = Ag + Ag n - 1 V for n = 1 and 4-12 and Ag n V = Ag 2  + Ag n - 2 V for n = 2 and 3. The energy gap of Ag n V cluster with odd n is much smaller than that of Ag n + 1 cluster. Analyses of magnetic property indicate that the total magnetic moment of Ag n V cluster mostly comes from V atom and varies from 1 to 5 μ B . The charge transfer between V and Ag atoms should be responsible for the change of magnetic moment.

Structure assignment, electronic properties, and magnetism quenching of endohedrally doped neutral silicon clusters, Si(n)Co (n = 10-12).

PubMed

Li, Yejun; Tam, Nguyen Minh; Claes, Pieterjan; Woodham, Alex P; Lyon, Jonathan T; Ngan, Vu Thi; Nguyen, Minh Tho; Lievens, Peter; Fielicke, André; Janssens, Ewald

2014-09-18

The structures of neutral cobalt-doped silicon clusters have been assigned by a combined experimental and theoretical study. Size-selective infrared spectra of neutral Si(n)Co (n = 10-12) clusters are measured using a tunable IR-UV two-color ionization scheme. The experimental infrared spectra are compared with calculated spectra of low-energy structures predicted at the B3P86 level of theory. It is shown that the Si(n)Co (n = 10-12) clusters have endohedral caged structures, where the silicon frameworks prefer double-layered structures encapsulating the Co atom. Electronic structure analysis indicates that the clusters are stabilized by an ionic interaction between the Co dopant atom and the silicon cage due to the charge transfer from the silicon valence sp orbitals to the cobalt 3d orbitals. Strong hybridization between the Co dopant atom and the silicon host quenches the local magnetic moment on the encapsulated Co atom.

Structure and properties of B20Si-/0/+ clusters

NASA Astrophysics Data System (ADS)

Lu, Qi Liang; Luo, Qi Quan; Li, Yi De; Huang, Shou Guo

2018-06-01

A global search for the lowest energy structure of B20Si-, B20Si0 and B20Si+ clusters is conducted. Structural transitions at different charge states are observed. B20Si- is a 2D planar configuration with no polygonal holes, and Si atom occupies a peripheral position. B20Si+ adopts a 3D tubular shape, and each Si is bonded with four B atoms. But for B20Si0, competition among quasi-planar, tubular and cage like structures is found. These structures differ greatly from that of pure B21 - cluster. The structural transition may result from changes in the framework of bonding, sp 2 hybridization, and structural mechanics. Some of the clusters' properties including frontier molecular orbital, on-site charge on Si atom, electron density, and magnetism are also discussed.

Localization and orientation of heavy-atom cluster compounds in protein crystals using molecular replacement

PubMed Central

Dahms, Sven O.; Kuester, Miriam; Streb, Carsten; Roth, Christian; Sträter, Norbert; Than, Manuel E.

2013-01-01

Heavy-atom clusters (HA clusters) containing a large number of specifically arranged electron-dense scatterers are especially useful for experimental phase determination of large complex structures, weakly diffracting crystals or structures with large unit cells. Often, the determination of the exact orientation of the HA cluster and hence of the individual heavy-atom positions proves to be the critical step in successful phasing and subsequent structure solution. Here, it is demonstrated that molecular replacement (MR) with either anomalous or isomorphous differences is a useful strategy for the correct placement of HA cluster compounds. The polyoxometallate cluster hexasodium α-metatungstate (HMT) was applied in phasing the structure of death receptor 6. Even though the HA cluster is bound in alternate partially occupied orientations and is located at a special position, its correct localization and orientation could be determined at resolutions as low as 4.9 Å. The broad applicability of this approach was demonstrated for five different derivative crystals that included the compounds tantalum tetradeca­bromide and trisodium phosphotungstate in addition to HMT. The correct placement of the HA cluster depends on the length of the intramolecular vectors chosen for MR, such that both a larger cluster size and the optimal choice of the wavelength used for anomalous data collection strongly affect the outcome. PMID:23385464

Spin-orbit coupling effect on structural and magnetic properties of ConRh13-n (n = 0-13) clusters

NASA Astrophysics Data System (ADS)

Bai, Xi; Lv, Jin; Zhang, Fu-Qiang; Jia, Jian-Feng; Wu, Hai-Shun

2018-04-01

The effect of spin-orbit interaction on the structures and magnetism of ConRh13-n (n = 0-13) clusters have been systematically investigated by using the spin-orbit coupling (SOC) implementation of the density functional theory (DFT). The results calculated without SOC (NSOC) show that Rh13 prefers the double simple-cubic configuration, and icosahedron is the favorable structure for n = 1-9, while n ≥ 10, clusters favor the hexagonal bilayer structure. The inclusion of SOC in calculation does not change the geometries of clusters. Compared with that in NSOC calculation, although the binding energy per atom in clusters with same composition decreases in SOC calculation, the relative stability of clusters with different compositions does not change. An interesting result is that the spin moments of clusters for n = 1-9 are almost constant (21 μB). Spin-orbit interaction recovers orbital moment and its anisotropy by removing crystal-field effect in calculation. The destruction of bonding symmetry and relaxation of bonding account for high anisotropies of orbital moments in Co11Rh2 and CoRh12 clusters. With atomic composition (Co/Rh) around 4/9-5/8 and 9/4, the Co-Rh clusters exhibit high magnetic anisotropy energies.

Structure formation in grade 20 steel during equal-channel angular pressing and subsequent heating

NASA Astrophysics Data System (ADS)

Dobatkin, S. V.; Odesskii, P. D.; Raab, G. I.; Tyutin, M. R.; Rybalchenko, O. V.

2016-11-01

The structure formation and the mechanical properties of quenched and tempered grade 20 steel after equal-channel angular pressing (ECAP) at various true strains and 400°C are studied. Electron microscopy analysis after ECAP shows a partially submicrocrystalline and partially subgrain structure with a structural element size of 340-375 nm. The structural element size depends on the region in which the elements are formed (polyhedral ferrite, needle-shaped ferrite, tempered martensite, and pearlite). Heating of the steel after ECAP at 400 and 450°C increases the fraction of high-angle boundaries and the structural ferrite element size to 360-450 nm. The fragmentation and spheroidization of cementite lamellae of pearlite and subgrain coalescence in the regions of needle-shaped ferrite and tempered martensite take place at a high ECAP true strain and heating temperature. Structural refinement ensures considerable strengthening, namely, UTS 742-871 MPa at EL 11-15.3%. The strength slightly increases, whereas the plasticity slightly decreases when the true strain increases during ECAP. After ECAP and heating, the strength and plastic properties of the grade 20 steel remain almost the same.

Polymorphism in magic-sized Au144(SR)60 clusters

DOE PAGES

Jensen, Kirsten M. O.; Juhas, Pavol; Tofanelli, Marcus A.; ...

2016-06-14

Ultra-small, magic-sized metal nanoclusters represent an important new class of materials with properties between molecules and particles. However, their small size challenges the conventional methods for structure characterization. We present the structure of ultra-stable Au144(SR)60 magic-sized nanoclusters obtained from atomic pair distribution function analysis of X-ray powder diffraction data. Our study reveals structural polymorphism in these archetypal nanoclusters. Additionally, in order to confirm the theoretically predicted icosahedral-cored cluster, we also find samples with a truncated decahedral core structure, with some samples exhibiting a coexistence of both cluster structures. Although the clusters are monodisperse in size, structural diversity is apparent. Finally,more » the discovery of polymorphism may open up a new dimension in nanoscale engineering.« less

Computational study on the molecular structures and photoelectron spectra of bimetallic oxide clusters MW2O9(-/0) (M=V, Nb, Ta).

PubMed

Chen, Wen-Jie; Zhang, Chang-Fu; Zhang, Xian-Hui; Zhang, Yong-Fan; Huang, Xin

2013-05-15

Density functional theory (DFT) and coupled cluster theory (CCSD(T)) calculations are carried out to investigate the electronic and structural properties of a series of bimetallic oxide clusters MW2O9(-/0) (M=V, Nb, Ta). Generalized Koopmans' theorem is applied to predict the vertical detachment energies (VDEs) and simulate the photoelectron spectra (PES). Theoretical calculations at the B3LYP level yield singlet and doublet ground states for the bimetallic anionic and neutral clusters, respectively. All the clusters present the six-membered ring structures with different symmetries, except that the TaW2O9(-) cluster shows a chained style with a penta-coordinated tantalum atom. Spin density analyses reveal oxygen radical species in all neutral clusters, consistent with their structural characteristics. Moreover, additional calculations are performed to study the oxidation reaction of CO molecule with the W3O9(+) cation and the isoelectronic VW2O9 cluster, and results indicate that the introduction of vanadium at tungsten site can efficiently improve the oxidation reactivity. Copyright © 2013 Elsevier B.V. All rights reserved.

First-principles melting of gallium clusters down to nine atoms: structural and electronic contributions to melting.

PubMed

Steenbergen, Krista G; Gaston, Nicola

2013-10-07

First-principles Born-Oppenheimer molecular dynamics simulations of small gallium clusters, including parallel tempering, probe the distinction between cluster and molecule in the size range of 7-12 atoms. In contrast to the larger sizes, dynamic measures of structural change at finite temperature demonstrate that Ga7 and Ga8 do not melt, suggesting a size limit to melting in gallium exists at 9 atoms. Analysis of electronic structure further supports this size limit, additionally demonstrating that a covalent nature cannot be identified for clusters larger than the gallium dimer. Ga9, Ga10 and Ga11 melt at greater-than-bulk temperatures, with no evident covalent character. As Ga12 represents the first small gallium cluster to melt at a lower-than-bulk temperature, we examine the structural properties of each cluster at finite temperature in order to probe both the origins of greater-than-bulk melting, as well as the significant differences in melting temperatures induced by a single atom addition. Size-sensitive melting temperatures can be explained by both energetic and entropic differences between the solid and liquid phases for each cluster. We show that the lower-than-bulk melting temperature of the 12-atom cluster can be attributed to persistent pair bonding, reminiscent of the pairing observed in α-gallium. This result supports the attribution of greater-than-bulk melting in gallium clusters to the anomalously low melting temperature of the bulk, due to its dimeric structure.

Lithium formate ion clusters formation during electrospray ionization: Evidence of magic number clusters by mass spectrometry and ab initio calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shukla, Anil; Bogdanov, Bogdan

2015-02-14

Small cationic and anionic clusters of lithium formate were generated by electrospray ionization and their fragmentations were studied by tandem mass spectrometry. Singly as well as multiply charged clusters were formed with the general formulae, (HCOOLi)nLi+, (HCOOLi)nLimm+, (HCOOLi)nHCOO- and (HCOOLi)n(HCOO)mm-. Several magic number cluster ions were observed in both the positive and negative ion modes although more predominant in the positive ion mode with (HCOOLi)3Li+ being the most abundant and stable cluster ions. Fragmentations of singly charged clusters proceed first by the loss of a dimer unit ((HCOOLi)2) followed by sequential loss of monomer units (HCOOLi). In the case ofmore » positive cluster ions, all fragmentations lead to the magic cluster (HCOOLi)3Li+ at higher collision energies which later fragments to dimer and monomer ions in lower abundance. Quantum mechanical calculations performed for smaller cluster ions showed that the trimer ion has a closed ring structure similar to the phenalenylium structure with three closed rings connected to the lithium ion. Further additions of monomer units result in similar symmetric structures for hexamer and nonamer cluster ions. Thermochemical calculations show that trimer cluster ion is relatively more stable than neighboring cluster ions, supporting the experimental observation of a magic number cluster with enhanced stability.« less

A Random Walk Approach to Query Informative Constraints for Clustering.

PubMed

Abin, Ahmad Ali

2017-08-09

This paper presents a random walk approach to the problem of querying informative constraints for clustering. The proposed method is based on the properties of the commute time, that is the expected time taken for a random walk to travel between two nodes and return, on the adjacency graph of data. Commute time has the nice property of that, the more short paths connect two given nodes in a graph, the more similar those nodes are. Since computing the commute time takes the Laplacian eigenspectrum into account, we use this property in a recursive fashion to query informative constraints for clustering. At each recursion, the proposed method constructs the adjacency graph of data and utilizes the spectral properties of the commute time matrix to bipartition the adjacency graph. Thereafter, the proposed method benefits from the commute times distance on graph to query informative constraints between partitions. This process iterates for each partition until the stop condition becomes true. Experiments on real-world data show the efficiency of the proposed method for constraints selection.

Towards Effective Clustering Techniques for the Analysis of Electric Power Grids

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hogan, Emilie A.; Cotilla Sanchez, Jose E.; Halappanavar, Mahantesh

2013-11-30

Clustering is an important data analysis technique with numerous applications in the analysis of electric power grids. Standard clustering techniques are oblivious to the rich structural and dynamic information available for power grids. Therefore, by exploiting the inherent topological and electrical structure in the power grid data, we propose new methods for clustering with applications to model reduction, locational marginal pricing, phasor measurement unit (PMU or synchrophasor) placement, and power system protection. We focus our attention on model reduction for analysis based on time-series information from synchrophasor measurement devices, and spectral techniques for clustering. By comparing different clustering techniques onmore » two instances of realistic power grids we show that the solutions are related and therefore one could leverage that relationship for a computational advantage. Thus, by contrasting different clustering techniques we make a case for exploiting structure inherent in the data with implications for several domains including power systems.« less

Structural study of gold clusters.

PubMed

Xiao, Li; Tollberg, Bethany; Hu, Xiankui; Wang, Lichang

2006-03-21

Density functional theory (DFT) calculations were carried out to study gold clusters of up to 55 atoms. Between the linear and zigzag monoatomic Au nanowires, the zigzag nanowires were found to be more stable. Furthermore, the linear Au nanowires of up to 2 nm are formed by slightly stretched Au dimers. These suggest that a substantial Peierls distortion exists in those structures. Planar geometries of Au clusters were found to be the global minima till the cluster size of 13. A quantitative correlation is provided between various properties of Au clusters and the structure and size. The relative stability of selected clusters was also estimated by the Sutton-Chen potential, and the result disagrees with that obtained from the DFT calculations. This suggests that a modification of the Sutton-Chen potential has to be made, such as obtaining new parameters, in order to use it to search the global minima for bigger Au clusters.

Structure and formation of highly luminescent protein-stabilized gold clusters† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc05086k

PubMed Central

Chevrier, D. M.; Thanthirige, V. D.; Luo, Z.; Driscoll, S.; Cho, P.; MacDonald, M. A.; Yao, Q.; Guda, R.; Xie, J.; Johnson, E. R.; Chatt, A.; Zheng, N.

2018-01-01

Highly luminescent gold clusters simultaneously synthesized and stabilized by protein molecules represent a remarkable category of nanoscale materials with promising applications in bionanotechnology as sensors. Nevertheless, the atomic structure and luminescence mechanism of these gold clusters are still unknown after several years of developments. Herein, we report findings on the structure, luminescence and biomolecular self-assembly of gold clusters stabilized by the large globular protein, bovine serum albumin. We highlight the surprising identification of interlocked gold-thiolate rings as the main gold structural unit. Importantly, such gold clusters are in a rigidified state within the protein scaffold, offering an explanation for their highly luminescent character. Combined free-standing cluster synthesis (without protecting protein scaffold) with rigidifying and un-rigidifying experiments, were designed to further verify the luminescence mechanism and gold atomic structure within the protein. Finally, the biomolecular self-assembly process of the protein-stabilized gold clusters was elucidated by time-dependent X-ray absorption spectroscopy measurements and density functional theory calculations. PMID:29732064

Density functional study on structure and stability of bimetallic AuNZn (N<=6) clusters and their cations

NASA Astrophysics Data System (ADS)

Tanaka, Hiromasa; Neukermans, Sven; Janssens, Ewald; Silverans, Roger E.; Lievens, Peter

2003-10-01

A systematic study on the structure and stability of zinc doped gold clusters has been performed by density functional theory calculations. All the lowest-energy isomers found have a planar structure and resemble pure gold clusters in shape. Stable isomers tend to equally delocalize valence s electrons of the constituent atoms over the entire structure and maximize the number of Au-Zn bonds in the structure. This is because the Au-Zn bond is stronger than the Au-Au bond and gives an extra σ-bonding interaction by the overlap between vacant Zn 4p and valence Au 6s(5d) orbitals. No three-dimensional isomers were found for Au5Zn+ and Au4Zn clusters containing six delocalized valence electrons. This result reflects that these clusters have a magic number of delocalized electrons for two-dimensional systems. Calculated vertical ionization energies and dissociation energies as a function of the cluster size show odd-even behavior, in agreement with recent mass spectrometric observations [Tanaka et al., J. Am. Chem. Soc. 125, 2862 (2003)].

The quantum structure of anionic hydrogen clusters

NASA Astrophysics Data System (ADS)

Calvo, F.; Yurtsever, E.

2018-03-01

A flexible and polarizable interatomic potential has been developed to model hydrogen clusters interacting with one hydrogen anion, (H2)nH-, in a broad range of sizes n = 1-54 and parametrized against coupled cluster quantum chemical calculations. Using path-integral molecular dynamics simulations at 1 K initiated from the putative classical global minima, the equilibrium structures are found to generally rely on icosahedral shells with the hydrogen molecules pointing toward the anion, producing geometric magic numbers at sizes n = 12, 32, and 44 that are in agreement with recent mass spectrometry measurements. The energetic stability of the clusters is also connected with the extent of vibrational delocalization, measured here by the fluctuations among inherent structures hidden in the vibrational wave function. As the clusters grow, the outer molecules become increasingly free to rotate, and strong finite size effects are also found between magic numbers, associated with more prominent vibrational delocalization. The effective icosahedral structure of the 44-molecule cluster is found to originate from quantum nuclear effects as well, the classical structure showing no particular symmetry.

*K-means and cluster models for cancer signatures.

PubMed

Kakushadze, Zura; Yu, Willie

2017-09-01

We present *K-means clustering algorithm and source code by expanding statistical clustering methods applied in https://ssrn.com/abstract=2802753 to quantitative finance. *K-means is statistically deterministic without specifying initial centers, etc. We apply *K-means to extracting cancer signatures from genome data without using nonnegative matrix factorization (NMF). *K-means' computational cost is a fraction of NMF's. Using 1389 published samples for 14 cancer types, we find that 3 cancers (liver cancer, lung cancer and renal cell carcinoma) stand out and do not have cluster-like structures. Two clusters have especially high within-cluster correlations with 11 other cancers indicating common underlying structures. Our approach opens a novel avenue for studying such structures. *K-means is universal and can be applied in other fields. We discuss some potential applications in quantitative finance.

Structure and vibrational spectra of low-energy silicon clusters

NASA Astrophysics Data System (ADS)

Sieck, A.; Porezag, D.; Frauenheim, Th.; Pederson, M. R.; Jackson, K.

1997-12-01

We have identified low-energy structures of silicon clusters with 9 to 14 atoms using a nonorthogonal tight-binding method (TB) based on density-functional theory (DF). We have further investigated the resulting structures with an accurate all-electron first-principles technique. The results for cohesive energies, cluster geometries, and highest occupied to lowest unoccupied molecular orbital (HOMO-LUMO) gaps show an overall good agreement between DF-TB and self-consistent-field (SCF) DF theory. For Si9 and Si14, we have found equilibrium structures, whereas for Si11, Si12, and Si13, we present clusters with energies close to that of the corresponding ground-state structure recently proposed in the literature. The bonding scheme of clusters in this size range is different from the bulk tetrahedral symmetry. The most stable structures, characterized by low energies and large HOMO-LUMO gaps, have similar common subunits. To aid in their experimental identification, we have computed the full vibrational spectra of the structures, along with the Raman activities, IR intensities, and static polarizabilities, using SCF-DF theory within the local-density approximation (LDA). This method has already been successfully applied to the determination of Raman and IR spectra of silicon clusters with 3-8, 10, 13, 20, and 21 atoms.

Large Scale Structure Studies: Final Results from a Rich Cluster Redshift Survey

NASA Astrophysics Data System (ADS)

Slinglend, K.; Batuski, D.; Haase, S.; Hill, J.

1995-12-01

The results from the COBE satellite show the existence of structure on scales on the order of 10% or more of the horizon scale of the universe. Rich clusters of galaxies from the Abell-ACO catalogs show evidence of structure on scales of 100 Mpc and hold the promise of confirming structure on the scale of the COBE result. Unfortunately, until now, redshift information has been unavailable for a large percentage of these clusters, so present knowledge of their three dimensional distribution has quite large uncertainties. Our approach in this effort has been to use the MX multifiber spectrometer on the Steward 2.3m to measure redshifts of at least ten galaxies in each of 88 Abell cluster fields with richness class R>= 1 and mag10 <= 16.8 (estimated z<= 0.12) and zero or one measured redshifts. This work has resulted in a deeper, 95% complete and more reliable sample of 3-D positions of rich clusters. The primary intent of this survey has been to constrain theoretical models for the formation of the structure we see in the universe today through 2-pt. spatial correlation function and other analyses of the large scale structures traced by these clusters. In addition, we have obtained enough redshifts per cluster to greatly improve the quality and size of the sample of reliable cluster velocity dispersions available for use in other studies of cluster properties. This new data has also allowed the construction of an updated and more reliable supercluster candidate catalog. Our efforts have resulted in effectively doubling the volume traced by these clusters. Presented here is the resulting 2-pt. spatial correlation function, as well as density plots and several other figures quantifying the large scale structure from this much deeper and complete sample. Also, with 10 or more redshifts in most of our cluster fields, we have investigated the extent of projection effects within the Abell catalog in an effort to quantify and understand how this may effect the Abell sample.

Structure, reactivity, and electronic properties of V-doped Co clusters

NASA Astrophysics Data System (ADS)

Datta, Soumendu; Kabir, Mukul; Saha-Dasgupta, Tanusri; Mookerjee, Abhijit

2009-08-01

Structures and physicochemical properties of V-doped Co13 clusters have been studied in detail using density-functional-theory-based first-principles method. We have found anomalous variation in stability of the doped clusters with increasing V concentration, which has been nicely demonstrated in terms of energetics and electronic properties of the clusters. Our study explains the nonmonotonic variation in reactivity of Co13-mVm clusters toward H2 molecules as reported experimentally [Nonose , J. Phys. Chem. 94, 2744 (1990)]. Moreover, it provides useful insight into the cluster geometry and chemically active sites on the cluster surface, which can help to design better catalytic processes.

Hierarchical Velocity Structure in the Core of Abell 2597

NASA Technical Reports Server (NTRS)

Still, Martin; Mushotzky, Richard

2004-01-01

We present XMM-Newton RGS and EPIC data of the putative cooling flow cluster Abell 2597. Velocities of the low-ionization emission lines in the spectrum are blue shifted with respect to the high-ionization lines by 1320 (sup +660) (sub -210) kilometers per second, which is consistent with the difference in the two peaks of the galaxy velocity distribution and may be the signature of bulk turbulence, infall, rotation or damped oscillation in the cluster. A hierarchical velocity structure such as this could be the direct result of galaxy mergers in the cluster core, or the injection of power into the cluster gas from a central engine. The uniform X-ray morphology of the cluster, the absence of fine scale temperature structure and the random distribution of the the galaxy positions, independent of velocity, suggests that our line of sight is close to the direction of motion. These results have strong implications for cooling flow models of the cluster Abell 2597. They give impetus to those models which account for the observed temperature structure of some clusters using mergers instead of cooling flows.

Clusters, Groups, and Filaments in the Chandra Deep Field-South up to Redshift 1

NASA Astrophysics Data System (ADS)

Dehghan, S.; Johnston-Hollitt, M.

2014-03-01

We present a comprehensive structure detection analysis of the 0.3 deg2 area of the MUSYC-ACES field, which covers the Chandra Deep Field-South (CDFS). Using a density-based clustering algorithm on the MUSYC and ACES photometric and spectroscopic catalogs, we find 62 overdense regions up to redshifts of 1, including clusters, groups, and filaments. We also present the detection of a relatively small void of ~10 Mpc2 at z ~ 0.53. All structures are confirmed using the DBSCAN method, including the detection of nine structures previously reported in the literature. We present a catalog of all structures present, including their central position, mean redshift, velocity dispersions, and classification based on their morphological and spectroscopic distributions. In particular, we find 13 galaxy clusters and 6 large groups/small clusters. Comparison of these massive structures with published XMM-Newton imaging (where available) shows that 80% of these structures are associated with diffuse, soft-band (0.4-1 keV) X-ray emission, including 90% of all objects classified as clusters. The presence of soft-band X-ray emission in these massive structures (M 200 >= 4.9 × 1013 M ⊙) provides a strong independent confirmation of our methodology and classification scheme. In the closest two clusters identified (z < 0.13) high-quality optical imaging from the Deep2c field of the Garching-Bonn Deep Survey reveals the cD galaxies and demonstrates that they sit at the center of the detected X-ray emission. Nearly 60% of the clusters, groups, and filaments are detected in the known enhanced density regions of the CDFS at z ~= 0.13, 0.52, 0.68, and 0.73. Additionally, all of the clusters, bar the most distant, are found in these overdense redshift regions. Many of the clusters and groups exhibit signs of ongoing formation seen in their velocity distributions, position within the detected cosmic web, and in one case through the presence of tidally disrupted central galaxies exhibiting trails of stars. These results all provide strong support for hierarchical structure formation up to redshifts of 1.

Clustering of disulfide-rich peptides provides scaffolds for hit discovery by phage display: application to interleukin-23.

PubMed

Barkan, David T; Cheng, Xiao-Li; Celino, Herodion; Tran, Tran T; Bhandari, Ashok; Craik, Charles S; Sali, Andrej; Smythe, Mark L

2016-11-23

Disulfide-rich peptides (DRPs) are found throughout nature. They are suitable scaffolds for drug development due to their small cores, whose disulfide bonds impart extraordinary chemical and biological stability. A challenge in developing a DRP therapeutic is to engineer binding to a specific target. This challenge can be overcome by (i) sampling the large sequence space of a given scaffold through a phage display library and by (ii) panning multiple libraries encoding structurally distinct scaffolds. Here, we implement a protocol for defining these diverse scaffolds, based on clustering structurally defined DRPs according to their conformational similarity. We developed and applied a hierarchical clustering protocol based on DRP structural similarity, followed by two post-processing steps, to classify 806 unique DRP structures into 81 clusters. The 20 most populated clusters comprised 85% of all DRPs. Representative scaffolds were selected from each of these clusters; the representatives were structurally distinct from one another, but similar to other DRPs in their respective clusters. To demonstrate the utility of the clusters, phage libraries were constructed for three of the representative scaffolds and panned against interleukin-23. One library produced a peptide that bound to this target with an IC 50 of 3.3 μM. Most DRP clusters contained members that were diverse in sequence, host organism, and interacting proteins, indicating that cluster members were functionally diverse despite having similar structure. Only 20 peptide scaffolds accounted for most of the natural DRP structural diversity, providing suitable starting points for seeding phage display experiments. Through selection of the scaffold surface to vary in phage display, libraries can be designed that present sequence diversity in architecturally distinct, biologically relevant combinations of secondary structures. We supported this hypothesis with a proof-of-concept experiment in which three phage libraries were constructed and panned against the IL-23 target, resulting in a single-digit μM hit and suggesting that a collection of libraries based on the full set of 20 scaffolds increases the potential to identify efficiently peptide binders to a protein target in a drug discovery program.

Effects of bursting dynamic features on the generation of multi-clustered structure of neural network with symmetric spike-timing-dependent plasticity learning rule.

PubMed

Liu, Hui; Song, Yongduan; Xue, Fangzheng; Li, Xiumin

2015-11-01

In this paper, the generation of multi-clustered structure of self-organized neural network with different neuronal firing patterns, i.e., bursting or spiking, has been investigated. The initially all-to-all-connected spiking neural network or bursting neural network can be self-organized into clustered structure through the symmetric spike-timing-dependent plasticity learning for both bursting and spiking neurons. However, the time consumption of this clustering procedure of the burst-based self-organized neural network (BSON) is much shorter than the spike-based self-organized neural network (SSON). Our results show that the BSON network has more obvious small-world properties, i.e., higher clustering coefficient and smaller shortest path length than the SSON network. Also, the results of larger structure entropy and activity entropy of the BSON network demonstrate that this network has higher topological complexity and dynamical diversity, which benefits for enhancing information transmission of neural circuits. Hence, we conclude that the burst firing can significantly enhance the efficiency of clustering procedure and the emergent clustered structure renders the whole network more synchronous and therefore more sensitive to weak input. This result is further confirmed from its improved performance on stochastic resonance. Therefore, we believe that the multi-clustered neural network which self-organized from the bursting dynamics has high efficiency in information processing.

Effects of bursting dynamic features on the generation of multi-clustered structure of neural network with symmetric spike-timing-dependent plasticity learning rule

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Hui; Song, Yongduan; Xue, Fangzheng

In this paper, the generation of multi-clustered structure of self-organized neural network with different neuronal firing patterns, i.e., bursting or spiking, has been investigated. The initially all-to-all-connected spiking neural network or bursting neural network can be self-organized into clustered structure through the symmetric spike-timing-dependent plasticity learning for both bursting and spiking neurons. However, the time consumption of this clustering procedure of the burst-based self-organized neural network (BSON) is much shorter than the spike-based self-organized neural network (SSON). Our results show that the BSON network has more obvious small-world properties, i.e., higher clustering coefficient and smaller shortest path length than themore » SSON network. Also, the results of larger structure entropy and activity entropy of the BSON network demonstrate that this network has higher topological complexity and dynamical diversity, which benefits for enhancing information transmission of neural circuits. Hence, we conclude that the burst firing can significantly enhance the efficiency of clustering procedure and the emergent clustered structure renders the whole network more synchronous and therefore more sensitive to weak input. This result is further confirmed from its improved performance on stochastic resonance. Therefore, we believe that the multi-clustered neural network which self-organized from the bursting dynamics has high efficiency in information processing.« less

Clues to the Formation of Spiral Structure in M51 from the Ages and Locations of Star Clusters

NASA Astrophysics Data System (ADS)

Chandar, Rupali; Chien, L.-H.; Meidt, Sharon; Querejeta, Miguel; Dobbs, Clare; Schinnerer, Eva; Whitmore, Bradley C.; Calzetti, Daniela; Dinino, Daiana; Kennicutt, Robert C.; Regan, Michael

2017-08-01

We determine the spatial distributions of star clusters at different ages in the grand-design spiral galaxy M51 using a new catalog based on multi-band images taken with the Hubble Space Telescope (HST). These distributions, when compared with the spiral structure defined by molecular gas, dust, young and old stars, show the following sequence in the inner arms: dense molecular gas (and dust) defines the inner edge of the spiral structure, followed by an overdensity of old stars and then young stellar clusters. The offset between gas and young clusters in the inner arms is consistent with the expectations for a density wave. Clusters as old as a few hundred Myr remain concentrated close to the spiral arms, although the distributions are broader than those for the youngest clusters, which is also consistent with predictions from density wave simulations. The outermost portion of the west arm is different from the rest of the spiral structure in that it contains primarily intermediate-age (≈ 100{--}400 {Myr}) clusters; we believe that this is a “material” arm. We have identified four “feathers,” stellar structures beyond the inner arms that have a larger pitch angle than the arms. We do not find age gradients along any of the feathers, but the least coherent feathers appear to have the largest range of cluster ages.

Structural and magnetic evolution of bimetallic MnAu clusters driven by asymmetric atomic migration.

PubMed

Wei, Xiaohui; Zhou, Rulong; Lefebvre, Williams; He, Kai; Le Roy, Damien; Skomski, Ralph; Li, Xingzhong; Shield, Jeffrey E; Kramer, Matthew J; Chen, Shuang; Zeng, Xiao Cheng; Sellmyer, David J

2014-03-12

The nanoscale structural, compositional, and magnetic properties are examined for annealed MnAu nanoclusters. The MnAu clusters order into the L1(0) structure, and monotonic size-dependences develop for the composition and lattice parameters, which are well reproduced by our density functional theory calculations. Simultaneously, Mn diffusion forms 5 Å nanoshells on larger clusters inducing significant magnetization in an otherwise antiferromagnetic system. The differing atomic mobilities yield new cluster nanostructures that can be employed generally to create novel physical properties.

Ultra-small rhenium clusters supported on graphene.

PubMed

Miramontes, Orlando; Bonafé, Franco; Santiago, Ulises; Larios-Rodriguez, Eduardo; Velázquez-Salazar, Jesús J; Mariscal, Marcelo M; Yacaman, Miguel José

2015-03-28

The adsorption of very small rhenium clusters (2-13 atoms) supported on graphene was studied by high-angle annular dark field-scanning transmission electron microscopy (HAADF-STEM). The atomic structure of the clusters was fully resolved with the aid of density functional theory calculations and STEM simulations. It was found that octahedral and tetrahedral structures work as seeds to obtain more complex morphologies. Finally, a detailed analysis of the electronic structure suggested that a higher catalytic effect can be expected in Re clusters when adsorbed on graphene than in isolated ones.

Ultra-small rhenium clusters supported on graphene

PubMed Central

Miramontes, Orlando; Bonafé, Franco; Santiago, Ulises; Larios-Rodriguez, Eduardo; Velázquez-Salazar, Jesús J.; Mariscal, Marcelo M.; Yacaman, Miguel José

2015-01-01

The adsorption of very small rhenium clusters (2 – 13 atoms) supported on graphene was studied with high annular dark field - scanning transmission electron microscopy (HAADF-STEM). The atomic structure of the clusters was fully resolved with the aid of density functional calculations and STEM simulations. It was found that octahedral and tetrahedral structures work as seeds to obtain more complex morphologies. Finally, a detailed analysis of the electronic structure suggested that a higher catalytic effect can be expected in Re clusters when adsorbed on graphene than in isolated ones. PMID:25721176

Fibrous structure in GaSb surfaces irradiated with fast Cu cluster ions

NASA Astrophysics Data System (ADS)

Tsuchida, Hidetsugu; Nitta, Noriko; Yanagida, Yusuke; Okumura, Yuya; Murase, Ryu

2018-04-01

The effect of fast cluster irradiation on the formation of fibrous structures is investigated for single crystal GaSb surfaces irradiated by Cun+ ions (n = 1-3) with an energy of 0.4 MeV/atom at ion fluences up to 5 × 1015 cm-2. We study the cluster size dependence on the growth of fibrous network structures. With increasing cluster size, the shape of the fiber changed from rod-like to spherical. To quantitatively evaluate this cluster effect, a fiber diameter d in rod or spherical portion is examined as a function of ion fluence Φ and cluster size n. We find that the fiber diameter nonlinearly increases and follows the relation d ∝nα×Φ , with α≈2 . This evidently implies that the amount of defects generated by n-sized cluster bombardments varies as n2 for n ≤3 . Cluster ion irradiation enhances the defect generation owing to the overlap between cascades of individual cluster constituents and is therefore effective for the growth of nanofibers.

Magnetic behavior in Cr{sub 2}@Ge{sub n} (1≤n≤12) clusters: A density functional investigation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dhaka, Kapil, E-mail: kapil.dhaka@pilani.bits-pilani.ac.in; Trivedi, Ravi, E-mail: kapil.dhaka@pilani.bits-pilani.ac.in; Bandyopadhyay, Debashis, E-mail: kapil.dhaka@pilani.bits-pilani.ac.in

2014-04-24

With a goal to produce magnetic moment in Cr{sub 2} Doped Ge{sub n} clusters which will be useful for practical applications, we have considered the structure and magnetic properties of Pure Germanium clusters and substitutionally doped it with Cr dimer to produce Cr{sub 2}@Ge{sub n} clusters. As the first step of calculation, geometrical optimizations of the nanoclusters have been done. These optimized geometries have been used in calculate the average binding energy per atom (BE), HOMO-LUMO gap and hence the relative stability of the clusters. These parameters have been demonstrated as structural and electronic properties of the clusters. Gap betweenmore » highest occupied molecular orbital and lowest unoccupied molecular orbital indicate cluster to be a potential motif for generating magnetic cluster assembled materials. Based on these values a comparative study on different sized clusters has been done in order to understand the origin of structures, electronic and magnetic properties of Cr{sub 2}@Ge{sub n} nanoclusters.« less

A Second-Order Phase Transition as a Limit of the First-Order Phase Transitions —Coherent Anomalies and Critical Phenomena in the Potts Models—

NASA Astrophysics Data System (ADS)

Katori, Makoto

1988-12-01

A new scheme of the coherent-anomaly method (CAM) is proposed to study critical phenomena in the models for which a mean-field description gives spurious first-order phase transition. A canonical series of mean-field-type approximations are constructed so that the spurious discontinuity should vanish asymptotically as the approximate critical temperature approachs the true value. The true value of the critical exponents β and γ are related to the coherent-anomaly exponents defined among the classical approximations. The formulation is demonstrated in the two-dimensional q-state Potts models for q{=}3 and 4. The result shows that the present method enables us to estimate the critical exponents with high accuracy by using the date of the cluster-mean-field approximations.

[IR study on a series of tungsten clusters].

PubMed

Yu, R; Chen, J; Lu, S

2000-10-01

In this paper, the IR study on a series of tungsten clusters which contain a [W2S4]2+ or [W2MM'S4]4+ (M,M'=Cu,Ag) core is reported. According to the results of X-ray structural analysis and the IR spectra of the clusters, some characteristic IR absorptions of the clusters were assigned. The study of IR spectra of these clusters shows that the variation of structure can reflect on the IR spectra significantly.

Hedgehog bases for A n cluster polylogarithms and an application to six-point amplitudes

DOE PAGES

Parker, Daniel E.; Scherlis, Adam; Spradlin, Marcus; ...

2015-11-20

Multi-loop scattering amplitudes in N=4 Yang-Mills theory possess cluster algebra structure. In order to develop a computational framework which exploits this connection, we show how to construct bases of Goncharov polylogarithm functions, at any weight, whose symbol alphabet consists of cluster coordinates on the A n cluster algebra. As a result, using such a basis we present a new expression for the 2-loop 6-particle NMHV amplitude which makes some of its cluster structure manifest.

Higher-order clustering in networks

NASA Astrophysics Data System (ADS)

Yin, Hao; Benson, Austin R.; Leskovec, Jure

2018-05-01

A fundamental property of complex networks is the tendency for edges to cluster. The extent of the clustering is typically quantified by the clustering coefficient, which is the probability that a length-2 path is closed, i.e., induces a triangle in the network. However, higher-order cliques beyond triangles are crucial to understanding complex networks, and the clustering behavior with respect to such higher-order network structures is not well understood. Here we introduce higher-order clustering coefficients that measure the closure probability of higher-order network cliques and provide a more comprehensive view of how the edges of complex networks cluster. Our higher-order clustering coefficients are a natural generalization of the traditional clustering coefficient. We derive several properties about higher-order clustering coefficients and analyze them under common random graph models. Finally, we use higher-order clustering coefficients to gain new insights into the structure of real-world networks from several domains.

Electronic structure and optical properties of the thiolate-protected Au28(SMe)20 cluster.

PubMed

Knoppe, Stefan; Malola, Sami; Lehtovaara, Lauri; Bürgi, Thomas; Häkkinen, Hannu

2013-10-10

The recently reported crystal structure of the Au28(TBBT)20 cluster (TBBT: p-tert-butylbenzenethiolate) is analyzed with (time-dependent) density functional theory (TD-DFT). Bader charge analysis reveals a novel trimeric Au3(SR)4 binding motif. The cluster can be formulated as Au14(Au2(SR)3)4(Au3(SR)4)2. The electronic structure of the Au14(6+) core and the ligand-protected cluster were analyzed, and their stability can be explained by formation of distorted eight-electron superatoms. Optical absorption and circular dichroism (CD) spectra were calculated and compared to the experiment. Assignment of handedness of the intrinsically chiral cluster is possible.

Structural and Functional Analyses of the Proteins Involved in the Iron-Sulfur Cluster Biosynthesis

NASA Astrophysics Data System (ADS)

Wada, Kei

The iron-sulfur (Fe-S) clusters are ubiquitous prosthetic groups that are required to maintain such fundamental life processes as respiratory chain, photosynthesis and the regulation of gene expression. Assembly of intracellular Fe-S cluster requires the sophisticated biosynthetic systems called ISC and SUF machineries. To shed light on the molecular mechanism of Fe-S cluster assembly mediated by SUF machinery, several structures of the SUF components and their sub-complex were determined. The structural findings together with biochemical characterization of the core-complex (SufB-SufC-SufD complex) have led me to propose a working model for the cluster biosynthesis in the SUF machinery.

Relative Packing Groups in Template-Based Structure Prediction: Cooperative Effects of True Positive Constraints

PubMed Central

Day, Ryan; Qu, Xiaotao; Swanson, Rosemarie; Bohannan, Zach; Bliss, Robert

2011-01-01

Abstract Most current template-based structure prediction methods concentrate on finding the correct backbone conformation and then packing sidechains within that backbone. Our packing-based method derives distance constraints from conserved relative packing groups (RPGs). In our refinement approach, the RPGs provide a level of resolution that restrains global topology while allowing conformational sampling. In this study, we test our template-based structure prediction method using 51 prediction units from CASP7 experiments. RPG-based constraints are able to substantially improve approximately two-thirds of starting templates. Upon deeper investigation, we find that true positive spatial constraints, especially those non-local in sequence, derived from the RPGs were important to building nearer native models. Surprisingly, the fraction of incorrect or false positive constraints does not strongly influence the quality of the final candidate. This result indicates that our RPG-based true positive constraints sample the self-consistent, cooperative interactions of the native structure. The lack of such reinforcing cooperativity explains the weaker effect of false positive constraints. Generally, these findings are encouraging indications that RPGs will improve template-based structure prediction. PMID:21210729

Improving the accuracy of macromolecular structure refinement at 7 Å resolution.

PubMed

Brunger, Axel T; Adams, Paul D; Fromme, Petra; Fromme, Raimund; Levitt, Michael; Schröder, Gunnar F

2012-06-06

In X-ray crystallography, molecular replacement and subsequent refinement is challenging at low resolution. We compared refinement methods using synchrotron diffraction data of photosystem I at 7.4 Å resolution, starting from different initial models with increasing deviations from the known high-resolution structure. Standard refinement spoiled the initial models, moving them further away from the true structure and leading to high R(free)-values. In contrast, DEN refinement improved even the most distant starting model as judged by R(free), atomic root-mean-square differences to the true structure, significance of features not included in the initial model, and connectivity of electron density. The best protocol was DEN refinement with initial segmented rigid-body refinement. For the most distant initial model, the fraction of atoms within 2 Å of the true structure improved from 24% to 60%. We also found a significant correlation between R(free) values and the accuracy of the model, suggesting that R(free) is useful even at low resolution. Copyright © 2012 Elsevier Ltd. All rights reserved.

The Structure and Stability of Bn(+) Clusters

NASA Technical Reports Server (NTRS)

Ricca, Alessandra; Bauschlicher, Charles W., Jr.; Langhoff, Stephen R. (Technical Monitor)

1995-01-01

The geometries of B+n clusters for n less than 14 have been optimized using density functional theory with the B3LYP functional. The most stable structure for each cluster is planar or quasi-planar. The B3LYP fragmentation energies are calibrated using coupled cluster theory. Overall, our corrected fragmentation energies are in reasonable agreement with experiment. Our results are compared with previous theoretical results.

Contribution of energy values to the analysis of global searching molecular dynamics simulations of transmembrane helical bundles.

PubMed Central

Torres, Jaume; Briggs, John A G; Arkin, Isaiah T

2002-01-01

Molecular interactions between transmembrane alpha-helices can be explored using global searching molecular dynamics simulations (GSMDS), a method that produces a group of probable low energy structures. We have shown previously that the correct model in various homooligomers is always located at the bottom of one of various possible energy basins. Unfortunately, the correct model is not necessarily the one with the lowest energy according to the computational protocol, which has resulted in overlooking of this parameter in favor of experimental data. In an attempt to use energetic considerations in the aforementioned analysis, we used global searching molecular dynamics simulations on three homooligomers of different sizes, the structures of which are known. As expected, our results show that even when the conformational space searched includes the correct structure, taking together simulations using both left and right handedness, the correct model does not necessarily have the lowest energy. However, for the models derived from the simulation that uses the correct handedness, the lowest energy model is always at, or very close to, the correct orientation. We hypothesize that this should also be true when simulations are performed using homologous sequences, and consequently lowest energy models with the right handedness should produce a cluster around a certain orientation. In contrast, using the wrong handedness the lowest energy structures for each sequence should appear at many different orientations. The rationale behind this is that, although more than one energy basin may exist, basins that do not contain the correct model will shift or disappear because they will be destabilized by at least one conservative (i.e. silent) mutation, whereas the basin containing the correct model will remain. This not only allows one to point to the possible handedness of the bundle, but can be used to overcome ambiguities arising from the use of homologous sequences in the analysis of global searching molecular dynamics simulations. In addition, because clustering of lowest energy models arising from homologous sequences only happens when the estimation of the helix tilt is correct, it may provide a validation for the helix tilt estimate. PMID:12023229

Three-dimensional cluster formation and structure in heterogeneous dose distribution of intensity modulated radiation therapy.

PubMed

Chao, Ming; Wei, Jie; Narayanasamy, Ganesh; Yuan, Yading; Lo, Yeh-Chi; Peñagarícano, José A

2018-05-01

To investigate three-dimensional cluster structure and its correlation to clinical endpoint in heterogeneous dose distributions from intensity modulated radiation therapy. Twenty-five clinical plans from twenty-one head and neck (HN) patients were used for a phenomenological study of the cluster structure formed from the dose distributions of organs at risks (OARs) close to the planning target volumes (PTVs). Initially, OAR clusters were searched to examine the pattern consistence among ten HN patients and five clinically similar plans from another HN patient. Second, clusters of the esophagus from another ten HN patients were scrutinized to correlate their sizes to radiobiological parameters. Finally, an extensive Monte Carlo (MC) procedure was implemented to gain deeper insights into the behavioral properties of the cluster formation. Clinical studies showed that OAR clusters had drastic differences despite similar PTV coverage among different patients, and the radiobiological parameters failed to positively correlate with the cluster sizes. MC study demonstrated the inverse relationship between the cluster size and the cluster connectivity, and the nonlinear changes in cluster size with dose thresholds. In addition, the clusters were insensitive to the shape of OARs. The results demonstrated that the cluster size could serve as an insightful index of normal tissue damage. The clinical outcome of the same dose-volume might be potentially different. Copyright © 2018 Elsevier B.V. All rights reserved.

Architecture of Eph receptor clusters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Himanen, Juha P.; Yermekbayeva, Laila; Janes, Peter W.

2010-10-04

Eph receptor tyrosine kinases and their ephrin ligands regulate cell navigation during normal and oncogenic development. Signaling of Ephs is initiated in a multistep process leading to the assembly of higher-order signaling clusters that set off bidirectional signaling in interacting cells. However, the structural and mechanistic details of this assembly remained undefined. Here we present high-resolution structures of the complete EphA2 ectodomain and complexes with ephrin-A1 and A5 as the base unit of an Eph cluster. The structures reveal an elongated architecture with novel Eph/Eph interactions, both within and outside of the Eph ligand-binding domain, that suggest the molecular mechanismmore » underlying Eph/ephrin clustering. Structure-function analysis, by using site-directed mutagenesis and cell-based signaling assays, confirms the importance of the identified oligomerization interfaces for Eph clustering.« less

Cluster structure in the correlation coefficient matrix can be characterized by abnormal eigenvalues

NASA Astrophysics Data System (ADS)

Nie, Chun-Xiao

2018-02-01

In a large number of previous studies, the researchers found that some of the eigenvalues of the financial correlation matrix were greater than the predicted values of the random matrix theory (RMT). Here, we call these eigenvalues as abnormal eigenvalues. In order to reveal the hidden meaning of these abnormal eigenvalues, we study the toy model with cluster structure and find that these eigenvalues are related to the cluster structure of the correlation coefficient matrix. In this paper, model-based experiments show that in most cases, the number of abnormal eigenvalues of the correlation matrix is equal to the number of clusters. In addition, empirical studies show that the sum of the abnormal eigenvalues is related to the clarity of the cluster structure and is negatively correlated with the correlation dimension.

Structure and Sequence Analyses of Clustered Protocadherins Reveal Antiparallel Interactions that Mediate Homophilic Specificity.

PubMed

Nicoludis, John M; Lau, Sze-Yi; Schärfe, Charlotta P I; Marks, Debora S; Weihofen, Wilhelm A; Gaudet, Rachelle

2015-11-03

Clustered protocadherin (Pcdh) proteins mediate dendritic self-avoidance in neurons via specific homophilic interactions in their extracellular cadherin (EC) domains. We determined crystal structures of EC1-EC3, containing the homophilic specificity-determining region, of two mouse clustered Pcdh isoforms (PcdhγA1 and PcdhγC3) to investigate the nature of the homophilic interaction. Within the crystal lattices, we observe antiparallel interfaces consistent with a role in trans cell-cell contact. Antiparallel dimerization is supported by evolutionary correlations. Two interfaces, located primarily on EC2-EC3, involve distinctive clustered Pcdh structure and sequence motifs, lack predicted glycosylation sites, and contain residues highly conserved in orthologs but not paralogs, pointing toward their biological significance as homophilic interaction interfaces. These two interfaces are similar yet distinct, reflecting a possible difference in interaction architecture between clustered Pcdh subfamilies. These structures initiate a molecular understanding of clustered Pcdh assemblies that are required to produce functional neuronal networks. Copyright © 2015 Elsevier Ltd. All rights reserved.

Computational chemistry of modified [MFe3S4] and [M2Fe2S4] clusters: assessment of trends in electronic structure and properties.

PubMed

Jensen, Kasper P; Ooi, Bee-Lean; Christensen, Hans E M

2008-12-18

The aim of this work is to understand the molecular evolution of iron-sulfur clusters in terms of electronic structure and function. Metal-substituted models of biological [Fe(4)S(4)] clusters in oxidation states [M(x)Fe(4-x)S(4)](3+/2+/1+) have been studied by density functional theory (M = Cr, Mn, Fe, Co, Ni, Cu, Zn, and Pd, with x = 1 or 2). Most of these clusters have not been characterized before. For those that have been characterized experimentally, very good agreement is obtained, implying that also the predicted structures and properties of new clusters are accurate. Mean absolute errors are 0.024 A for bond lengths ([Fe(4)S(4)], [NiFe(3)S(4)], [CoFe(3)S(4)]) and 0.09 V for shifts in reduction potentials relative to the [Fe(4)S(4)] cluster. All structures form cuboidal geometries similar to the all-iron clusters, except the Pd-substituted clusters, which instead form highly distorted trigonal and tetragonal local sites in compromised, pseudocuboidal geometries. In contrast to other electron-transfer sites, cytochromes, blue copper proteins, and smaller iron-sulfur clusters, we find that the [Fe(4)S(4)] clusters are very insensitive to metal substitution, displaying quite small changes in reorganization energies and reduction potentials upon substitution. Thus, the [Fe(4)S(4)] clusters have an evolutionary advantage in being robust to pollution from other metals, still retaining function. We analyze in detail the electronic structure of individual clusters and rationalize spin couplings and redox activity. Often, several configurations are very close in energy, implying possible use as spin-crossover systems, and spin states are predicted accurately in all but one case ([CuFe(3)S(4)]). The results are anticipated to be helpful in defining new molecular systems with catalytic and magnetic properties.

Structural Analysis of Cubane-Type Iron Clusters

PubMed Central

Tan, Lay Ling; Holm, R. H.; Lee, Sonny C.

2013-01-01

The generalized cluster type [M4(μ3-Q)4Ln]x contains the cubane-type [M4Q4]z core unit that can approach, but typically deviates from, perfect Td symmetry. The geometric properties of this structure have been analyzed with reference to Td symmetry by a new protocol. Using coordinates of M and Q atoms, expressions have been derived for interatomic separations, bond angles, and volumes of tetrahedral core units (M4, Q4) and the total [M4Q4] core (as a tetracapped M4 tetrahedron). Values for structural parameters have been calculated from observed average values for a given cluster type. Comparison of calculated and observed values measures the extent of deviation of a given parameter from that required in an exact tetrahedral structure. The procedure has been applied to the structures of over 130 clusters containing [Fe4Q4] (Q = S2−, Se2−, Te2−, [NPR3]−, [NR]2−) units, of which synthetic and biological sulfide-bridged clusters constitute the largest subset. General structural features and trends in structural parameters are identified and summarized. An extensive database of structural properties (distances, angles, volumes) has been compiled in Supporting Information. PMID:24072952

Structural Analysis of Cubane-Type Iron Clusters.

PubMed

Tan, Lay Ling; Holm, R H; Lee, Sonny C

2013-07-13

The generalized cluster type [M 4 (μ 3 -Q) 4 L n ] x contains the cubane-type [M 4 Q 4 ] z core unit that can approach, but typically deviates from, perfect T d symmetry. The geometric properties of this structure have been analyzed with reference to T d symmetry by a new protocol. Using coordinates of M and Q atoms, expressions have been derived for interatomic separations, bond angles, and volumes of tetrahedral core units (M 4 , Q 4 ) and the total [M 4 Q 4 ] core (as a tetracapped M 4 tetrahedron). Values for structural parameters have been calculated from observed average values for a given cluster type. Comparison of calculated and observed values measures the extent of deviation of a given parameter from that required in an exact tetrahedral structure. The procedure has been applied to the structures of over 130 clusters containing [Fe 4 Q 4 ] (Q = S 2- , Se 2- , Te 2- , [NPR 3 ] - , [NR] 2- ) units, of which synthetic and biological sulfide-bridged clusters constitute the largest subset. General structural features and trends in structural parameters are identified and summarized. An extensive database of structural properties (distances, angles, volumes) has been compiled in Supporting Information.

Crowded Cluster Cores. Algorithms for Deblending in Dark Energy Survey Images

DOE PAGES

Zhang, Yuanyuan; McKay, Timothy A.; Bertin, Emmanuel; ...

2015-10-26

Deep optical images are often crowded with overlapping objects. We found that this is especially true in the cores of galaxy clusters, where images of dozens of galaxies may lie atop one another. Accurate measurements of cluster properties require deblending algorithms designed to automatically extract a list of individual objects and decide what fraction of the light in each pixel comes from each object. In this article, we introduce a new software tool called the Gradient And Interpolation based (GAIN) deblender. GAIN is used as a secondary deblender to improve the separation of overlapping objects in galaxy cluster cores inmore » Dark Energy Survey images. It uses image intensity gradients and an interpolation technique originally developed to correct flawed digital images. Our paper is dedicated to describing the algorithm of the GAIN deblender and its applications, but we additionally include modest tests of the software based on real Dark Energy Survey co-add images. GAIN helps to extract an unbiased photometry measurement for blended sources and improve detection completeness, while introducing few spurious detections. When applied to processed Dark Energy Survey data, GAIN serves as a useful quick fix when a high level of deblending is desired.« less

DRY MERGER RATE AND POST-MERGER FRACTION IN THE COMA CLUSTER CORE

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cordero, Juan P.; Campusano, Luis E.; Haines, Christopher P.

2016-01-20

We evaluate the dry merger activity in the Coma cluster, using a spectroscopically complete sample of 70 red-sequence (RS) galaxies, most of which (∼75%) are located within 0.2R{sub 200} (∼0.5 Mpc) from the cluster center, with data from the Coma Treasury Survey obtained with the Hubble Space Telescope. The fraction of close galaxy pairs in the sample is the proxy employed for the estimation of the merger activity. We identify 5 pairs and 1 triplet, enclosing a total of 13 galaxies, based on limits on projected separation and line-of-sight velocity difference. Of these systems, none show signs of ongoing interaction,more » and therefore we do not find any true mergers in our sample. This negative result sets a 1σ upper limit of 1.5% per Gyr for the major dry merger rate, consistent with the low rates expected in present-day clusters. Detailed examination of the images of all the RS galaxies in the sample reveals only one with low surface brightness features identifiable as the remnant of a past merger or interaction, implying a post-merger fraction below 2%.« less

Nanoclusters first: a hierarchical phase transformation in a novel Mg alloy

NASA Astrophysics Data System (ADS)

Okuda, Hiroshi; Yamasaki, Michiaki; Kawamura, Yoshihito; Tabuchi, Masao; Kimizuka, Hajime

2015-09-01

The Mg-Y-Zn ternary alloy system contains a series of novel structures known as long-period stacking ordered (LPSO) structures. The formation process and its key concept from a viewpoint of phase transition are not yet clear. The current study reveals that the phase transformation process is not a traditional spinodal decomposition or structural transformation but, rather a novel hierarchical phase transformation. In this transformation, clustering occurs first, and the spatial rearrangement of the clusters induce a secondary phase transformation that eventually lead to two-dimensional ordering of the clusters. The formation process was examined using in situ synchrotron radiation small-angle X-ray scattering (SAXS). Rapid quenching from liquid alloy into thin ribbons yielded strongly supersaturated amorphous samples. The samples were heated at a constant rate of 10 K/min. and the scattering patterns were acquired. The SAXS analysis indicated that small clusters grew to sizes of 0.2 nm after they crystallized. The clusters distributed randomly in space grew and eventually transformed into a microstructure with two well-defined cluster-cluster distances, one for the segregation periodicity of LPSO and the other for the in-plane ordering in segregated layer. This transformation into the LPSO structure concomitantly introduces the periodical stacking fault required for the 18R structures.

Path integral Monte Carlo study on the structure and absorption spectra of alkali atoms (Li, Na, K) attached to superfluid helium clusters

NASA Astrophysics Data System (ADS)

Nakayama, Akira; Yamashita, Koichi

2001-01-01

Path integral Monte Carlo calculations have been performed to investigate the microscopic structure and thermodynamic properties of the AkṡHeN (Ak=Li, Na, K,N⩽300) clusters at T=0.5 K. Absorption spectra which correspond to the 2P←2S transitions of alkali atoms are also calculated within a pairwise additive model, which employs diatomic Ak-He potential energy curves. The size dependences of the cluster structure and absorption spectra that show the influence of the helium cluster environment are examined in detail. It is found that alkali atoms are trapped in a dimple on the helium cluster's surface and that, from the asymptotic behavior, the AkṡHe300 cluster, at least semiquantitatively, mimics the local structure of experimentally produced large helium clusters in the vicinity of alkali atoms. We have successfully reproduced the overall shapes of the spectra and explained their features from a static and structural point of view. The positions, relative intensities, and line widths of the absorption maxima are calculated to be in moderate agreement with experiments [F. Stienkemeier, J. Higgins, C. Callegari, S. I. Kanorsky, W. E. Ernst, and G. Scoles, Z. Phys. D 38, 253 (1996)].

Keeping the ball rolling: fullerene-like molecular clusters.

PubMed

Kong, Xiang-Jian; Long, La-Sheng; Zheng, Zhiping; Huang, Rong-Bin; Zheng, Lan-Sun

2010-02-16

The discovery of fullerenes in 1985 opened a new chapter in the chemistry of highly symmetric molecules. Fullerene-like metal clusters, characterized by (multi)shell-like structures, are one rapidly developing class of molecules that share this shape. In addition to creating aesthetically pleasing molecular structures, the ordered arrangement of metal atoms within such frameworks provides the opportunity to develop materials with properties not readily achieved in corresponding mononuclear or lower-nuclearity complexes. In this Account, we survey the great variety of fullerene-like metal-containing clusters with an emphasis on their synthetic and structural chemistry, a first step in the discussion of this fascinating field of cluster chemistry. We group the compounds of interest into three categories based on the atomic composition of the cluster core: those with formal metal-metal bonding, those characterized by ligand participation, and those supported by polyoxometalate building blocks. The number of clusters in the first group, containing metal-metal bonds, is relatively small. However, because of the unique and complex bonding scenarios observed for some of these species, these metalloid clusters present a number of research questions with significant ramifications. Because these cores contain molecular clusters of precious metals at the nanoscale, they offer an opportunity to study chemical properties at size ranges from the molecular to nanoscale and to gain insights into the electronic structures and properties of nanomaterials of similar chemical compositions. Clusters of the second type, whose core structures are facilitated by ligand participation, could aid in the development of functional materials. Of particular interest are the magnetic clusters containing both transition and lanthanide elements. A series of such heterometallic clusters that we prepared demonstrates diverse magnetic properties including antiferromagnetism, ferrimagnetism, and ferromagnetism. Considering the diversity of their composition, their distinct electronic structures, and the disparate coordination behaviors of the different metal elements, these materials suggest abundant opportunities for designing multifunctional materials with varied structures. The third type of clusters that we discuss are based on polyoxometalates, in particular those containing pentagonal units. However, unlike in fullerene chemistry, which does not allow the use of discrete pentagonal building blocks, the metal oxide-based pentagonal units can be used as fundamental building blocks for constructing various Keplerate structures. These structures also have a variety of functions, including intriguing magnetic properties in some cases. Coupled with different linking groups, such pentagonal units can be used for the assembly of a large number of spherical molecules whose properties can be tuned and optimized. Although this Account focuses on the topological aspects of fullerene-like metal clusters, we hope that this topical review will stimulate more efforts in the exploratory synthesis of new fullerene-like clusters. More importantly, we hope that further study of the bonding interactions and properties of these molecules will lead to the development of new functional materials.

A DNA-Encapsulated and Fluorescent Ag 10 6+ Cluster with a Distinct Metal-Like Core

DOE Office of Scientific and Technical Information (OSTI.GOV)

Petty, Jeffrey T.; Ganguly, Mainak; Rankine, Ian J.

Silver cluster–DNA complexes are optical chromophores, and pairs of these conjugates can be toggled from fluorescently dim to bright states using DNA hybridization. This paper highlights spectral and structural differences for a specific cluster pair. We have previously characterized a cluster with low emission and violet absorption that forms a compact structure with single-stranded oligonucleotides. We now consider its counterpart with blue absorption and strong green emission. This cluster develops with a single-stranded/duplex DNA construct and is favored by low silver concentrations with ≲8 Ag+:DNA, an oxygen atmosphere, and neutral pH. The resulting cluster displays key signatures of a molecularmore » metal with well-defined absorption/emission bands at 490/550 nm, and with a fluorescence quantum yield of 15% and lifetime of 2.4 ns. The molecular cluster conjugates with the larger DNA host because it chromatographically elutes with the DNA and it exhibits circular dichroism. The silver cluster is identified as Ag106+ using two modes of mass spectrometry and elemental analysis. Our key finding is that it adopts a low-dimensional shape, as determined from a Ag K-edge extended X-ray absorption fine structure analysis. The Ag0 in this oxidized cluster segregates from the Ag+ via a sparse number of metal-like bonds and a denser network of silver–DNA bonds. This structure contrasts with the compact, octahedral-like shape of the violet counterpart to the blue cluster, which is also a Ag106+ species. We consider that the blue- and violet-absorbing clusters may be isomers with shapes that are controlled by the secondary structures of their DNA templates.« less

Endohedral beryllium atoms in germanium clusters with eight and fewer vertices: how small can a cluster be and still encapsulate a central atom?

PubMed

Uţă, M M; King, R B

2012-05-31

Structures of the beryllium-centered germanium clusters Be@Ge(n)(z) (n = 8, 7, 6; z = -4, -2, 0, +2) have been investigated by density functional theory to provide some insight regarding the smallest metal cluster that can encapsulate an interstitial atom. The lowest energy structures of the eight-vertex Be@Ge(8)(z) clusters (z = -4, -2, 0, +2) all have the Be atom at the center of a closed polyhedron, namely, a D(4d) square antiprism for Be@Ge(8)(4-), a D(2d) bisdisphenoid for Be@Ge(8)(2-), an ideal O(h) cube for Be@Ge(8), and a C(2v) distorted cube for Be@Ge(8)(2+). The Be-centered cubic structures predicted for Be@Ge(8) and Be@Ge(8)(2+) differ from the previously predicted lowest energy structures for the isoelectronic Ge(8)(2-) and Ge(8). This appears to be related to the larger internal volume of the cube relative to other closed eight-vertex polyhedra. The lowest energy structures for the smaller seven- and six-vertex clusters Be@Ge(n)(z) (n = 7, 6; z = -4, -2, 0, +2) no longer have the Be atom at the center of a closed Ge(n) polyhedron. Instead, either the Ge(n) polyhedron has opened up to provide a larger volume for the Be atom or the Be atom has migrated to the surface of the polyhedron. However, higher energy structures are found in which the Be atom is located at the center of a Ge(n) (n = 7, 6) polyhedron. Examples of such structures are a centered C(2v) capped trigonal prismatic structure for Be@Ge(7)(2-), a centered D(5h) pentagonal bipyramidal structure for Be@Ge(7), a centered D(3h) trigonal prismatic structure for Be@Ge(6)(4-), and a centered octahedral structure for Be@Ge(6). Cluster buildup reactions of the type Be@Ge(n)(z) + Ge(2) → Be@Ge(n+2)(z) (n = 6, 8; z = -4, -2, 0, +2) are all predicted to be highly exothermic. This suggests that interstitial clusters having an endohedral atom inside a bare post transition element polyhedron with eight or fewer vertices are less than the optimum size. This is consistent with the experimental observation of several types of 10-vertex polyhedral bare post transition element clusters with interstitial atoms but the failure to observe such clusters with external polyhedra having eight or fewer vertices.

Holographic Structuring of Elastomer Actuator: First True Monolithic Tunable Elastomer Optics.

PubMed

Ryabchun, Alexander; Kollosche, Matthias; Wegener, Michael; Sakhno, Oksana

2016-12-01

Volume diffraction gratings (VDGs) are inscribed selectively by diffusive introduction of benzophenone and subsequent UV-holographic structuring into an electroactive dielectric elastomer actuator (DEA), to afford a continuous voltage-controlled grating shift of 17%. The internal stress coupling of DEA and optical domain allows for a new generation of true monolithic tunable elastomer optics with voltage controlled properties. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Probing the structural and electronic properties of cationic rubidium-gold clusters: [AunRb]+ (n = 1-10)

NASA Astrophysics Data System (ADS)

Zhao, Ya-Ru; Zhang, Hai-Rong; Qian, Yu; Duan, Xu-Chao; Hu, Yan-Fei

2016-03-01

Density functional theory has been applied to study the geometric structures, relative stabilities, and electronic properties of cationic [AunRb]+ and Aun + 1+ (n = 1-10) clusters. For the lowest energy structures of [AunRb]+ clusters, the planar to three-dimensional transformation is found to occur at cluster size n = 4 and the Rb atoms prefer being located at the most highly coordinated position. The trends of the averaged atomic binding energies, fragmentation energies, second-order difference of energies, and energy gaps show pronounced even-odd alternations. It indicated that the clusters containing odd number of atoms maintain greater stability than the clusters in the vicinity. In particular, the [Au6Rb]+ clusters are the most stable isomer for [AunRb]+ clusters in the region of n = 1-10. The charges in [AunRb]+ clusters transfer from the Rb atoms to Aun host. Density of states revealed that the Au-5d, Au-5p, and Rb-4p orbitals hardly participated in bonding. In addition, it is found that the most favourable channel of the [AunRb]+ clusters is Rb+ cation ejection. The electronic localisation function (ELF) analysis of the [AunRb]+ clusters shown that strong interactions are not revealed in this study.

Tracing Large Scale Structure with a Redshift Survey of Rich Clusters of Galaxies

NASA Astrophysics Data System (ADS)

Batuski, D.; Slinglend, K.; Haase, S.; Hill, J. M.

1993-12-01

Rich clusters of galaxies from Abell's catalog show evidence of structure on scales of 100 Mpc and hold promise of confirming the existence of structure in the more immediate universe on scales corresponding to COBE results (i.e., on the order of 10% or more of the horizon size of the universe). However, most Abell clusters do not as yet have measured redshifts (or, in the case of most low redshift clusters, have only one or two galaxies measured), so present knowledge of their three dimensional distribution has quite large uncertainties. The shortage of measured redshifts for these clusters may also mask a problem of projection effects corrupting the membership counts for the clusters, perhaps even to the point of spurious identifications of some of the clusters themselves. Our approach in this effort has been to use the MX multifiber spectrometer to measure redshifts of at least ten galaxies in each of about 80 Abell cluster fields with richness class R>= 1 and mag10 <= 16.8. This work will result in a somewhat deeper, much more complete (and reliable) sample of positions of rich clusters. Our primary use for the sample is for two-point correlation and other studies of the large scale structure traced by these clusters. We are also obtaining enough redshifts per cluster so that a much better sample of reliable cluster velocity dispersions will be available for other studies of cluster properties. To date, we have collected such data for 40 clusters, and for most of them, we have seven or more cluster members with redshifts, allowing for reliable velocity dispersion calculations. Velocity histograms for several interesting cluster fields are presented, along with summary tables of cluster redshift results. Also, with 10 or more redshifts in most of our cluster fields (30({') } square, just about an `Abell diameter' at z ~ 0.1) we have investigated the extent of projection effects within the Abell catalog in an effort to quantify and understand how this may effect the Abell sample.

Cluster formation in precompound nuclei in the time-dependent framework

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schuetrumpf, B.; Nazarewicz, W.

Background: Modern applications of nuclear time-dependent density functional theory (TDDFT) are often capable of providing quantitative description of heavy ion reactions. However, the structures of precompound (preequilibrium, prefission) states produced in heavy ion reactions are difficult to assess theoretically in TDDFT as the single-particle density alone is a weak indicator of shell structure and cluster states. Purpose: We employ the time-dependent nucleon localization function (NLF) to reveal the structure of precompound states in nuclear reactions involving light and medium-mass ions. We primarily focus on spin saturated systems with N = Z . Furthermore, we study reactions with oxygen and carbonmore » ions, for which some experimental evidence for α clustering in precompound states exists. Method: We utilize the symmetry-free TDDFT approach with the Skyrme energy density functional UNEDF1 and compute the time-dependent NLFs to describe 16O + 16O, 40Ca + 16O, 40Ca + 40Ca , and 16,18O + 12C collisions at energies above the Coulomb barrier. Results: We show that NLFs reveal a variety of time-dependent modes involving cluster structures. For instance, the 16O + 16O collision results in a vibrational mode of a quasimolecular α - 12 C - 12 C- α state. For heavier ions, a variety of cluster configurations are predicted. For the collision of 16,18O + 12C, we showed that the precompound system has a tendency to form α clusters. This result supports the experimental findings that the presence of cluster structures in the projectile and target nuclei gives rise to strong entrance channel effects and enhanced α emission. Conclusion: The time-dependent nucleon localization measure is a very good indicator of cluster structures in complex precompound states formed in heavy-ion fusion reactions. Finally, the localization reveals the presence of collective vibrations involving cluster structures, which dominate the initial dynamics of the fusing system.« less

Cluster formation in precompound nuclei in the time-dependent framework

DOE PAGES

Schuetrumpf, B.; Nazarewicz, W.

2017-12-15

Background: Modern applications of nuclear time-dependent density functional theory (TDDFT) are often capable of providing quantitative description of heavy ion reactions. However, the structures of precompound (preequilibrium, prefission) states produced in heavy ion reactions are difficult to assess theoretically in TDDFT as the single-particle density alone is a weak indicator of shell structure and cluster states. Purpose: We employ the time-dependent nucleon localization function (NLF) to reveal the structure of precompound states in nuclear reactions involving light and medium-mass ions. We primarily focus on spin saturated systems with N = Z . Furthermore, we study reactions with oxygen and carbonmore » ions, for which some experimental evidence for α clustering in precompound states exists. Method: We utilize the symmetry-free TDDFT approach with the Skyrme energy density functional UNEDF1 and compute the time-dependent NLFs to describe 16O + 16O, 40Ca + 16O, 40Ca + 40Ca , and 16,18O + 12C collisions at energies above the Coulomb barrier. Results: We show that NLFs reveal a variety of time-dependent modes involving cluster structures. For instance, the 16O + 16O collision results in a vibrational mode of a quasimolecular α - 12 C - 12 C- α state. For heavier ions, a variety of cluster configurations are predicted. For the collision of 16,18O + 12C, we showed that the precompound system has a tendency to form α clusters. This result supports the experimental findings that the presence of cluster structures in the projectile and target nuclei gives rise to strong entrance channel effects and enhanced α emission. Conclusion: The time-dependent nucleon localization measure is a very good indicator of cluster structures in complex precompound states formed in heavy-ion fusion reactions. Finally, the localization reveals the presence of collective vibrations involving cluster structures, which dominate the initial dynamics of the fusing system.« less

Cluster formation in precompound nuclei in the time-dependent framework

NASA Astrophysics Data System (ADS)

Schuetrumpf, B.; Nazarewicz, W.

2017-12-01

Background: Modern applications of nuclear time-dependent density functional theory (TDDFT) are often capable of providing quantitative description of heavy ion reactions. However, the structures of precompound (preequilibrium, prefission) states produced in heavy ion reactions are difficult to assess theoretically in TDDFT as the single-particle density alone is a weak indicator of shell structure and cluster states. Purpose: We employ the time-dependent nucleon localization function (NLF) to reveal the structure of precompound states in nuclear reactions involving light and medium-mass ions. We primarily focus on spin saturated systems with N =Z . Furthermore, we study reactions with oxygen and carbon ions, for which some experimental evidence for α clustering in precompound states exists. Method: We utilize the symmetry-free TDDFT approach with the Skyrme energy density functional UNEDF1 and compute the time-dependent NLFs to describe 16O + 16O,40Ca + 16O, 40Ca + 40Ca, and O,1816 + 12C collisions at energies above the Coulomb barrier. Results: We show that NLFs reveal a variety of time-dependent modes involving cluster structures. For instance, the 16O + 16O collision results in a vibrational mode of a quasimolecular α - 12C - 12C-α state. For heavier ions, a variety of cluster configurations are predicted. For the collision of O,1816 + 12C, we showed that the precompound system has a tendency to form α clusters. This result supports the experimental findings that the presence of cluster structures in the projectile and target nuclei gives rise to strong entrance channel effects and enhanced α emission. Conclusion: The time-dependent nucleon localization measure is a very good indicator of cluster structures in complex precompound states formed in heavy-ion fusion reactions. The localization reveals the presence of collective vibrations involving cluster structures, which dominate the initial dynamics of the fusing system.

Scale dependence of the 200-mb divergence inferred from EOLE data.

NASA Technical Reports Server (NTRS)

Morel, P.; Necco, G.

1973-01-01

The EOLE experiment with 480 constant-volume balloons distributed over the Southern Hemisphere approximately at the 200-mb level, has provided a unique, highly accurate set of tracer trajectories in the general westerly circulation. The trajectories of neighboring balloons are analyzed to estimate the horizontal divergence from the Lagrangian derivative of the area of one cluster. The variance of the divergence estimates results from two almost comparable effects: the true divergence of the horizontal flow and eddy diffusion due to small-scale, two-dimensional turbulence. Taking this into account, the rms divergence is found to be of the order of 0.00001 per sec and decreases logarithmically with cluster size. This scale dependence is shown to be consistent with the quasi-geostrophic turbulence model of the general circulation in midlatitudes.

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

NASA Technical Reports Server (NTRS)

Ford, H. C.; Ciardullo, R.; Harms, R. J.; Bartko, F.

1981-01-01

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.

Enhanced magnetostriction derived from magnetic single domain structures in cluster-assembled SmCo films

NASA Astrophysics Data System (ADS)

Bai, Yulong; Yang, Bo; Guo, Fei; Lu, Qingshan; Zhao, Shifeng

2017-11-01

Cluster-assembled SmCo alloy films were prepared by low energy cluster beam deposition. The structure, magnetic domain, magnetization, and magnetostriction of the films were characterized. It is shown that the as-prepared films are assembled in compact and uniformly distributed spherical cluster nanoparticles, most of which, after vacuum in situ annealing at 700 K, aggregated to form cluster islands. These cluster islands result in transformations from superparamagnetic states to magnetic single domain (MSD) states in the films. Such MSD structures contribute to the enhanced magnetostrictive behaviors with a saturation magnetostrictive coefficient of 160 × 10-6 in comparison to 105 × 10-6 for the as-prepared films. This work demonstrates candidate materials that could be applied in nano-electro-mechanical systems, low power information storage, and weak magnetic detecting devices.

Theoretical Prediction of Si 2–Si 33 Absorption Spectra

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhao, Li -Zhen; Lu, Wen -Cai; Qin, Wei

Here, the optical absorption spectra of Si 2–Si 33 clusters were systematically studied by a time-dependent density functional theory approach. The calculations revealed that the absorption spectrum becomes significantly broad with increasing cluster size, stretching from ultraviolet to the infrared region. The absorption spectra are closely related to the structural motifs. With increasing cluster size, the absorption intensity of cage structures gradually increases, but the absorption curves of the prolate and the Y-shaped structures are very sensitive to cluster size. If the transition energy reaches ~12 eV, it is noted that all the clusters have remarkable absorption in deep ultravioletmore » region of 100–200 nm, and the maximum absorption intensity is ~100 times that in the visible region. Further, the optical responses to doping in the Si clusters were studied.« less

Theoretical Prediction of Si 2–Si 33 Absorption Spectra

DOE PAGES

Zhao, Li -Zhen; Lu, Wen -Cai; Qin, Wei; ...

2017-07-07

Here, the optical absorption spectra of Si 2–Si 33 clusters were systematically studied by a time-dependent density functional theory approach. The calculations revealed that the absorption spectrum becomes significantly broad with increasing cluster size, stretching from ultraviolet to the infrared region. The absorption spectra are closely related to the structural motifs. With increasing cluster size, the absorption intensity of cage structures gradually increases, but the absorption curves of the prolate and the Y-shaped structures are very sensitive to cluster size. If the transition energy reaches ~12 eV, it is noted that all the clusters have remarkable absorption in deep ultravioletmore » region of 100–200 nm, and the maximum absorption intensity is ~100 times that in the visible region. Further, the optical responses to doping in the Si clusters were studied.« less

An improved method to detect correct protein folds using partial clustering.

PubMed

Zhou, Jianjun; Wishart, David S

2013-01-16

Structure-based clustering is commonly used to identify correct protein folds among candidate folds (also called decoys) generated by protein structure prediction programs. However, traditional clustering methods exhibit a poor runtime performance on large decoy sets. We hypothesized that a more efficient "partial" clustering approach in combination with an improved scoring scheme could significantly improve both the speed and performance of existing candidate selection methods. We propose a new scheme that performs rapid but incomplete clustering on protein decoys. Our method detects structurally similar decoys (measured using either C(α) RMSD or GDT-TS score) and extracts representatives from them without assigning every decoy to a cluster. We integrated our new clustering strategy with several different scoring functions to assess both the performance and speed in identifying correct or near-correct folds. Experimental results on 35 Rosetta decoy sets and 40 I-TASSER decoy sets show that our method can improve the correct fold detection rate as assessed by two different quality criteria. This improvement is significantly better than two recently published clustering methods, Durandal and Calibur-lite. Speed and efficiency testing shows that our method can handle much larger decoy sets and is up to 22 times faster than Durandal and Calibur-lite. The new method, named HS-Forest, avoids the computationally expensive task of clustering every decoy, yet still allows superior correct-fold selection. Its improved speed, efficiency and decoy-selection performance should enable structure prediction researchers to work with larger decoy sets and significantly improve their ab initio structure prediction performance.

An improved method to detect correct protein folds using partial clustering

PubMed Central

2013-01-01

Background Structure-based clustering is commonly used to identify correct protein folds among candidate folds (also called decoys) generated by protein structure prediction programs. However, traditional clustering methods exhibit a poor runtime performance on large decoy sets. We hypothesized that a more efficient “partial“ clustering approach in combination with an improved scoring scheme could significantly improve both the speed and performance of existing candidate selection methods. Results We propose a new scheme that performs rapid but incomplete clustering on protein decoys. Our method detects structurally similar decoys (measured using either Cα RMSD or GDT-TS score) and extracts representatives from them without assigning every decoy to a cluster. We integrated our new clustering strategy with several different scoring functions to assess both the performance and speed in identifying correct or near-correct folds. Experimental results on 35 Rosetta decoy sets and 40 I-TASSER decoy sets show that our method can improve the correct fold detection rate as assessed by two different quality criteria. This improvement is significantly better than two recently published clustering methods, Durandal and Calibur-lite. Speed and efficiency testing shows that our method can handle much larger decoy sets and is up to 22 times faster than Durandal and Calibur-lite. Conclusions The new method, named HS-Forest, avoids the computationally expensive task of clustering every decoy, yet still allows superior correct-fold selection. Its improved speed, efficiency and decoy-selection performance should enable structure prediction researchers to work with larger decoy sets and significantly improve their ab initio structure prediction performance. PMID:23323835

Effects of radiation reaction in the interaction between cluster media and high intensity lasers in the radiation dominant regime

NASA Astrophysics Data System (ADS)

Iwata, Natsumi; Nagatomo, Hideo; Fukuda, Yuji; Matsui, Ryutaro; Kishimoto, Yasuaki

2016-06-01

Interaction between media composed of clusters and high intensity lasers in the radiation dominant regime, i.e., intensity of 10 22 - 23 W / cm 2 , is studied based on the particle-in-cell simulation that includes the radiation reaction. By introducing target materials that have the same total mass but different internal structures, i.e., uniform plasma and cluster media with different cluster radii, we investigate the effect of the internal structure on the interaction dynamics, high energy radiation emission, and its reaction. Intense radiation emission is found in the cluster media where electrons exhibit non-ballistic motions suffering from strong accelerations by both the penetrated laser field and charge separation field of clusters. As a result, the clustered structure increases the energy conversion into high energy radiations significantly at the expense of the conversion into particles, while the total absorption rate into radiation and particles remains unchanged from the absorption rate into particles in the case without radiation reaction. The maximum ion energy achieved in the interaction with cluster media is found to be decreased through the radiation reaction to electrons into the same level with that achieved in the interaction with the uniform plasma. The clustered structure thus enhances high energy radiation emission rather than the ion acceleration in the considered intensity regime.

First principles study of structural, electronic and magnetic properties of SnGe n (0, ±1) ( n = 1–17) clusters

NASA Astrophysics Data System (ADS)

Djaadi, Soumaia; Eddine Aiadi, Kamal; Mahtout, Sofiane

2018-04-01

The structures, relative stability and magnetic properties of pure Ge n +1, neutral cationic and anionic SnGe n (n = 1–17) clusters have been investigated by using the first principles density functional theory implemented in SIESTA packages. We find that with the increasing of cluster size, the Ge n +1 and SnGe n (0, ±1) clusters tend to adopt compact structures. It has been also found that the Sn atom occupied a peripheral position for SnGe n clusters when n < 12 and occupied a core position for n > 12. The structural and electronic properties such as optimized geometries, fragmentation energy, binding energy per atom, HOMO–LUMO gaps and second-order differences in energy of the pure Ge n +1 and SnGe n clusters in their ground state are calculated and analyzed. All isomers of neutral SnGe n clusters are generally nonmagnetic except for n = 1 and 4, where the total spin magnetic moments is 2μ b. The total (DOS) and partial density of states of these clusters have been calculated to understand the origin of peculiar magnetic properties. The cluster size dependence of vertical ionization potentials, vertical electronic affinities, chemical hardness, adiabatic electron affinities and adiabatic ionization potentials have been calculated and discussed.

Global minimum-energy structure and spectroscopic properties of I2(*-) x n H2O clusters: a Monte Carlo simulated annealing study.

PubMed

Pathak, Arup Kumar; Mukherjee, Tulsi; Maity, Dilip Kumar

2010-01-18

The vibrational (IR and Raman) and photoelectron spectral properties of hydrated iodine-dimer radical-anion clusters, I(2)(*-) x n H(2)O (n=1-10), are presented. Several initial guess structures are considered for each size of cluster to locate the global minimum-energy structure by applying a Monte Carlo simulated annealing procedure including spin-orbit interaction. In the Raman spectrum, hydration reduces the intensity of the I-I stretching band but enhances the intensity of the O-H stretching band of water. Raman spectra of more highly hydrated clusters appear to be simpler than the corresponding IR spectra. Vibrational bands due to simultaneous stretching vibrations of O-H bonds in a cyclic water network are observed for I(2)(*-) x n H(2)O clusters with n > or = 3. The vertical detachment energy (VDE) profile shows stepwise saturation that indicates closing of the geometrical shell in the hydrated clusters on addition of every four water molecules. The calculated VDE of finite-size small hydrated clusters is extrapolated to evaluate the bulk VDE value of I(2)(*-) in aqueous solution as 7.6 eV at the CCSD(T) level of theory. Structure and spectroscopic properties of these hydrated clusters are compared with those of hydrated clusters of Cl(2)(*-) and Br(2)(*-).

Open star clusters and Galactic structure

NASA Astrophysics Data System (ADS)

Joshi, Yogesh C.

2018-04-01

In order to understand the Galactic structure, we perform a statistical analysis of the distribution of various cluster parameters based on an almost complete sample of Galactic open clusters yet available. The geometrical and physical characteristics of a large number of open clusters given in the MWSC catalogue are used to study the spatial distribution of clusters in the Galaxy and determine the scale height, solar offset, local mass density and distribution of reddening material in the solar neighbourhood. We also explored the mass-radius and mass-age relations in the Galactic open star clusters. We find that the estimated parameters of the Galactic disk are largely influenced by the choice of cluster sample.

Atomically resolved structure of ligand-protected Au{sub 9} clusters on TiO{sub 2} nanosheets using aberration-corrected STEM

DOE Office of Scientific and Technical Information (OSTI.GOV)

Al Qahtani, Hassan S.; Andersson, Gunther G., E-mail: gunther.andersson@flinders.edu.au, E-mail: nakayama.tomonobu@nims.go.jp; Kimoto, Koji

2016-03-21

Triphenylphosphine ligand-protected Au{sub 9} clusters deposited onto titania nanosheets show three different atomic configurations as observed by scanning transmission electron microscopy. The configurations observed are a 3-dimensional structure, corresponding to the previously proposed Au{sub 9} core of the clusters, and two pseudo-2-dimensional (pseudo-2D) structures, newly found by this work. With the help of density functional theory (DFT) calculations, the observed pseudo-2D structures are attributed to the low energy, de-ligated structures formed through interaction with the substrate. The combination of scanning transmission electron microscopy with DFT calculations thus allows identifying whether or not the deposited Au{sub 9} clusters have been de-ligatedmore » in the deposition process.« less

Low-symmetry structures of Au32Z (Z = +1, 0, -1) clusters.

PubMed

Jalbout, Abraham F; Contreras-Torres, Flavio F; Pérez, Luis A; Garzón, Ignacio L

2008-01-24

In this work, we have explored new stable structures of the Au32Z (Z = +1, 0, -1) clusters. Theoretical calculations using density functional theory within the generalized-gradient approximation were performed. Our results show that, in the anion state (Au32-), low-symmetry (disordered) structures are preferred over the caged fullerene-like isomer. In addition, the cationic cluster (Au32+) also exhibits a disordered low-symmetry structure as its lowest energy configuration, but it is much closer in energy to the fullerene-like isomer. These results, obtained at T = 0 K, indicate that disordered structures for the Au32- and Au32+ clusters may be detected not only at room temperature, as was experimentally verified for the Au32- one, but also at much lower temperatures.

Validating clustering of molecular dynamics simulations using polymer models.

PubMed

Phillips, Joshua L; Colvin, Michael E; Newsam, Shawn

2011-11-14

Molecular dynamics (MD) simulation is a powerful technique for sampling the meta-stable and transitional conformations of proteins and other biomolecules. Computational data clustering has emerged as a useful, automated technique for extracting conformational states from MD simulation data. Despite extensive application, relatively little work has been done to determine if the clustering algorithms are actually extracting useful information. A primary goal of this paper therefore is to provide such an understanding through a detailed analysis of data clustering applied to a series of increasingly complex biopolymer models. We develop a novel series of models using basic polymer theory that have intuitive, clearly-defined dynamics and exhibit the essential properties that we are seeking to identify in MD simulations of real biomolecules. We then apply spectral clustering, an algorithm particularly well-suited for clustering polymer structures, to our models and MD simulations of several intrinsically disordered proteins. Clustering results for the polymer models provide clear evidence that the meta-stable and transitional conformations are detected by the algorithm. The results for the polymer models also help guide the analysis of the disordered protein simulations by comparing and contrasting the statistical properties of the extracted clusters. We have developed a framework for validating the performance and utility of clustering algorithms for studying molecular biopolymer simulations that utilizes several analytic and dynamic polymer models which exhibit well-behaved dynamics including: meta-stable states, transition states, helical structures, and stochastic dynamics. We show that spectral clustering is robust to anomalies introduced by structural alignment and that different structural classes of intrinsically disordered proteins can be reliably discriminated from the clustering results. To our knowledge, our framework is the first to utilize model polymers to rigorously test the utility of clustering algorithms for studying biopolymers.

Validating clustering of molecular dynamics simulations using polymer models

PubMed Central

2011-01-01

Background Molecular dynamics (MD) simulation is a powerful technique for sampling the meta-stable and transitional conformations of proteins and other biomolecules. Computational data clustering has emerged as a useful, automated technique for extracting conformational states from MD simulation data. Despite extensive application, relatively little work has been done to determine if the clustering algorithms are actually extracting useful information. A primary goal of this paper therefore is to provide such an understanding through a detailed analysis of data clustering applied to a series of increasingly complex biopolymer models. Results We develop a novel series of models using basic polymer theory that have intuitive, clearly-defined dynamics and exhibit the essential properties that we are seeking to identify in MD simulations of real biomolecules. We then apply spectral clustering, an algorithm particularly well-suited for clustering polymer structures, to our models and MD simulations of several intrinsically disordered proteins. Clustering results for the polymer models provide clear evidence that the meta-stable and transitional conformations are detected by the algorithm. The results for the polymer models also help guide the analysis of the disordered protein simulations by comparing and contrasting the statistical properties of the extracted clusters. Conclusions We have developed a framework for validating the performance and utility of clustering algorithms for studying molecular biopolymer simulations that utilizes several analytic and dynamic polymer models which exhibit well-behaved dynamics including: meta-stable states, transition states, helical structures, and stochastic dynamics. We show that spectral clustering is robust to anomalies introduced by structural alignment and that different structural classes of intrinsically disordered proteins can be reliably discriminated from the clustering results. To our knowledge, our framework is the first to utilize model polymers to rigorously test the utility of clustering algorithms for studying biopolymers. PMID:22082218

Structures, Energetics and Spectroscopic Fingerprints of Water Clusters n=2-24

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yoo, Soohaeng; Xantheas, Sotiris S.

This chapter discusses the structures, energetics, and vibrational spectra of the first few (n$24) water clusters obtained from high-level electronic structure calculations. The results are discussed in the perspective of being used to parameterize/assess the accuracy of classical and quantum force fields for water. To this end, a general introduction with the classification of those force fields is presented. Several low-lying families of minima for the medium cluster sizes are considered. The transition from the “all surface” to the “fully coordinated” cluster structures occurring at nD17 and its spectroscopic signature is presented. The various families of minima for nD20 aremore » discussed together with the low energy networks of the pentagonal dodecahedron (H2O)20 water cage. Finally, the low-energy networks of the tetrakaidecahedron (T-cage) (H2O)24 cluster are shown and their significance in the construction of periodic lattices of structure I (sI) of the hydrate lattices is discussed.« less

Quantum structural fluctuation in para-hydrogen clusters revealed by the variational path integral method

NASA Astrophysics Data System (ADS)

Miura, Shinichi

2018-03-01

In this paper, the ground state of para-hydrogen clusters for size regime N ≤ 40 has been studied by our variational path integral molecular dynamics method. Long molecular dynamics calculations have been performed to accurately evaluate ground state properties. The chemical potential of the hydrogen molecule is found to have a zigzag size dependence, indicating the magic number stability for the clusters of the size N = 13, 26, 29, 34, and 39. One-body density of the hydrogen molecule is demonstrated to have a structured profile, not a melted one. The observed magic number stability is examined using the inherent structure analysis. We also have developed a novel method combining our variational path integral hybrid Monte Carlo method with the replica exchange technique. We introduce replicas of the original system bridging from the structured to the melted cluster, which is realized by scaling the potential energy of the system. Using the enhanced sampling method, the clusters are demonstrated to have the structured density profile in the ground state.

MicroED Structure of Au146(p-MBA)57 at Subatomic Resolution Reveals a Twinned FCC Cluster.

PubMed

Vergara, Sandra; Lukes, Dylan A; Martynowycz, Michael W; Santiago, Ulises; Plascencia-Villa, Germán; Weiss, Simon C; de la Cruz, M Jason; Black, David M; Alvarez, Marcos M; López-Lozano, Xochitl; Barnes, Christopher O; Lin, Guowu; Weissker, Hans-Christian; Whetten, Robert L; Gonen, Tamir; Yacaman, Miguel Jose; Calero, Guillermo

2017-11-16

Solving the atomic structure of metallic clusters is fundamental to understanding their optical, electronic, and chemical properties. Herein we present the structure of the largest aqueous gold cluster, Au 146 (p-MBA) 57 (p-MBA: para-mercaptobenzoic acid), solved by electron micro-diffraction (MicroED) to subatomic resolution (0.85 Å) and by X-ray diffraction at atomic resolution (1.3 Å). The 146 gold atoms may be decomposed into two constituent sets consisting of 119 core and 27 peripheral atoms. The core atoms are organized in a twinned FCC structure, whereas the surface gold atoms follow a C 2 rotational symmetry about an axis bisecting the twinning plane. The protective layer of 57 p-MBAs fully encloses the cluster and comprises bridging, monomeric, and dimeric staple motifs. Au 146 (p-MBA) 57 is the largest cluster observed exhibiting a bulk-like FCC structure as well as the smallest gold particle exhibiting a stacking fault.

MicroED structure of Au146(p-MBA)57 at subatomic resolution reveals a twinned FCC cluster

PubMed Central

Vergara, Sandra; Lukes, Dylan A.; Martynowycz, Michael W.; Santiago, Ulises; Plascencia-Villa, German; Weiss, Simon C.; de la Cruz, M. Jason; Black, David M.; Alvarez, Marcos M.; Lopez-Lozano, Xochitl; Barnes, Christopher O.; Lin, Guowu; Weissker, Hans-Christian; Whetten, Robert L.; Gonen, Tamir; Jose-Yacaman, Miguel; Calero, Guillermo

2018-01-01

Solving the atomic structure of metallic clusters is fundamental to understanding their optical, electronic, and chemical properties. Herein we present the structure of the largest aqueous gold cluster, Au146(p-MBA)57 (p-MBA: para-mercaptobenzoic acid), solved by electron diffraction (MicroED) to subatomic resolution (0.85 Å) and by X-ray diffraction at atomic resolution (1.3 Å). The 146 gold atoms may be decomposed into two constituent sets consisting of 119 core and 27 peripheral atoms. The core atoms are organized in a twinned FCC structure whereas the surface gold atoms follow a C2 rotational symmetry about an axis bisecting the twinning plane. The protective layer of 57 p-MBAs fully encloses the cluster and comprises bridging, monomeric, and dimeric staple motifs. Au146(p-MBA)57 is the largest cluster observed exhibiting a bulk-like FCC structure as well as the smallest gold particle exhibiting a stacking fault. PMID:29072840

Quantum structural fluctuation in para-hydrogen clusters revealed by the variational path integral method.

PubMed

Miura, Shinichi

2018-03-14

In this paper, the ground state of para-hydrogen clusters for size regime N ≤ 40 has been studied by our variational path integral molecular dynamics method. Long molecular dynamics calculations have been performed to accurately evaluate ground state properties. The chemical potential of the hydrogen molecule is found to have a zigzag size dependence, indicating the magic number stability for the clusters of the size N = 13, 26, 29, 34, and 39. One-body density of the hydrogen molecule is demonstrated to have a structured profile, not a melted one. The observed magic number stability is examined using the inherent structure analysis. We also have developed a novel method combining our variational path integral hybrid Monte Carlo method with the replica exchange technique. We introduce replicas of the original system bridging from the structured to the melted cluster, which is realized by scaling the potential energy of the system. Using the enhanced sampling method, the clusters are demonstrated to have the structured density profile in the ground state.

Cluster Morphology-Polymer Dynamics Correlations in Sulfonated Polystyrene Melts: Computational Study

DOE PAGES

Agrawal, Anupriya; Perahia, Dvora; Grest, Gary S.

2016-04-11

Reaching exceptionally long times up to 500 ns in equilibrium and nonequilibrium molecular dynamics simulations studies, we have attained a fundamental molecular understanding of the correlation of ionomer clusters structure and multiscale dynamics, providing new insight into one critical, long-standing challenge in ionic polymer physics. The cluster structure in melts of sulfonated polystyrene with Na + and Mg 2+ counterions are resolved and correlated with the dynamics on multiple length and time scales extracted from measurements of the dynamic structure factor and shear rheology. We find that as the morphology of the ionic clusters changes from ladderlike for Na +more » to disordered structures for Mg 2+, the dynamic structure factor is affected on the length scale corresponding to the ionic clusters. Lastly, rheology studies show that the viscosity for Mg 2+ melts is higher than for Na + ones for all shear rates, which is well correlated with the larger ionic clusters’ size for the Mg 2+ melts.« less

The sensitivity of harassment to orbit: mass loss from early-type dwarfs in galaxy clusters

NASA Astrophysics Data System (ADS)

Smith, R.; Sánchez-Janssen, R.; Beasley, M. A.; Candlish, G. N.; Gibson, B. K.; Puzia, T. H.; Janz, J.; Knebe, A.; Aguerri, J. A. L.; Lisker, T.; Hensler, G.; Fellhauer, M.; Ferrarese, L.; Yi, S. K.

2015-12-01

We conduct a comprehensive numerical study of the orbital dependence of harassment on early-type dwarfs consisting of 168 different orbits within a realistic, Virgo-like cluster, varying in eccentricity and pericentre distance. We find harassment is only effective at stripping stars or truncating their stellar discs for orbits that enter deep into the cluster core. Comparing to the orbital distribution in cosmological simulations, we find that the majority of the orbits (more than three quarters) result in no stellar mass loss. We also study the effects on the radial profiles of the globular cluster systems of early-type dwarfs. We find these are significantly altered only if harassment is very strong. This suggests that perhaps most early-type dwarfs in clusters such as Virgo have not suffered any tidal stripping of stars or globular clusters due to harassment, as these components are safely embedded deep within their dark matter halo. We demonstrate that this result is actually consistent with an earlier study of harassment of dwarf galaxies, despite the apparent contradiction. Those few dwarf models that do suffer stellar stripping are found out to the virial radius of the cluster at redshift = 0, which mixes them in with less strongly harassed galaxies. However when placed on phase-space diagrams, strongly harassed galaxies are found offset to lower velocities compared to weakly harassed galaxies. This remains true in a cosmological simulation, even when haloes have a wide range of masses and concentrations. Thus phase-space diagrams may be a useful tool for determining the relative likelihood that galaxies have been strongly or weakly harassed.

THE DETECTION AND STATISTICS OF GIANT ARCS BEHIND CLASH CLUSTERS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xu, Bingxiao; Zheng, Wei; Postman, Marc

We developed an algorithm to find and characterize gravitationally lensed galaxies (arcs) to perform a comparison of the observed and simulated arc abundance. Observations are from the Cluster Lensing And Supernova survey with Hubble (CLASH). Simulated CLASH images are created using the MOKA package and also clusters selected from the high-resolution, hydrodynamical simulations, MUSIC, over the same mass and redshift range as the CLASH sample. The algorithm's arc elongation accuracy, completeness, and false positive rate are determined and used to compute an estimate of the true arc abundance. We derive a lensing efficiency of 4 ± 1 arcs (with length ≥6″ andmore » length-to-width ratio ≥7) per cluster for the X-ray-selected CLASH sample, 4 ± 1 arcs per cluster for the MOKA-simulated sample, and 3 ± 1 arcs per cluster for the MUSIC-simulated sample. The observed and simulated arc statistics are in full agreement. We measure the photometric redshifts of all detected arcs and find a median redshift z{sub s} = 1.9 with 33% of the detected arcs having z{sub s} > 3. We find that the arc abundance does not depend strongly on the source redshift distribution but is sensitive to the mass distribution of the dark matter halos (e.g., the c–M relation). Our results show that consistency between the observed and simulated distributions of lensed arc sizes and axial ratios can be achieved by using cluster-lensing simulations that are carefully matched to the selection criteria used in the observations.« less

Weighted similarity-based clustering of chemical structures and bioactivity data in early drug discovery.

PubMed

Perualila-Tan, Nolen Joy; Shkedy, Ziv; Talloen, Willem; Göhlmann, Hinrich W H; Moerbeke, Marijke Van; Kasim, Adetayo

2016-08-01

The modern process of discovering candidate molecules in early drug discovery phase includes a wide range of approaches to extract vital information from the intersection of biology and chemistry. A typical strategy in compound selection involves compound clustering based on chemical similarity to obtain representative chemically diverse compounds (not incorporating potency information). In this paper, we propose an integrative clustering approach that makes use of both biological (compound efficacy) and chemical (structural features) data sources for the purpose of discovering a subset of compounds with aligned structural and biological properties. The datasets are integrated at the similarity level by assigning complementary weights to produce a weighted similarity matrix, serving as a generic input in any clustering algorithm. This new analysis work flow is semi-supervised method since, after the determination of clusters, a secondary analysis is performed wherein it finds differentially expressed genes associated to the derived integrated cluster(s) to further explain the compound-induced biological effects inside the cell. In this paper, datasets from two drug development oncology projects are used to illustrate the usefulness of the weighted similarity-based clustering approach to integrate multi-source high-dimensional information to aid drug discovery. Compounds that are structurally and biologically similar to the reference compounds are discovered using this proposed integrative approach.

Differential global structural changes in the core particle of yeast and mouse proteasome induced by ligand binding

PubMed Central

Arciniega, Marcelino; Beck, Philipp; Lange, Oliver F.; Groll, Michael; Huber, Robert

2014-01-01

Two clusters of configurations of the main proteolytic subunit β5 were identified by principal component analysis of crystal structures of the yeast proteasome core particle (yCP). The apo-cluster encompasses unliganded species and complexes with nonpeptidic ligands, and the pep-cluster comprises complexes with peptidic ligands. The murine constitutive CP structures conform to the yeast system, with the apo-form settled in the apo-cluster and the PR-957 (a peptidic ligand) complex in the pep-cluster. In striking contrast, the murine immune CP classifies into the pep-cluster in both the apo and the PR-957–liganded species. The two clusters differ essentially by multiple small structural changes and a domain motion enabling enclosure of the peptidic ligand and formation of specific hydrogen bonds in the pep-cluster. The immune CP species is in optimal peptide binding configuration also in its apo form. This favors productive ligand binding and may help to explain the generally increased functional activity of the immunoproteasome. Molecular dynamics simulations of the representative murine species are consistent with the experimentally observed configurations. A comparison of all 28 subunits of the unliganded species with the peptidic liganded forms demonstrates a greatly enhanced plasticity of β5 and suggests specific signaling pathways to other subunits. PMID:24979800

Application of the endoscopic transsphenoidal approach to true type transsellar transsphenoidal meningoencephalocele in an adult: a case report and literature review.

PubMed

Saito, Katsuya; Toda, Masahiro; Sano, Keisho; Tomita, Toshiki; Ogawa, Kaoru; Yoshida, Kazunari

2012-08-01

Of the transsellar transsphenoidal meningoencephaloceles (TTSMEs), the true type presents with the hernial sac extending from the intracranium to the epipharynx through the sellar floor. The true type is the most serious and difficult to manage, especially when the hernial sac contains vital structures, such as the anterior cerebral artery, pituitary gland, optic nerve, hypothalamus, and third ventricle. Surgical outcome for true type TTSME is reported to be poor. We describe a successful case of endoscopic repair for a 36-year-old man with true type TTSME. Our success with endoscopic repair for true type TTSME in an adult is the first reported case. We believe that the endoscopic transsphenoidal approach allows less invasive surgery and provides an acceptable operative outcome in comparison with other microsurgical approaches.

Galaxy Clusters

NASA Astrophysics Data System (ADS)

Miller, Christopher J. Miller

2012-03-01

There are many examples of clustering in astronomy. Stars in our own galaxy are often seen as being gravitationally bound into tight globular or open clusters. The Solar System's Trojan asteroids cluster at the gravitational Langrangian in front of Jupiter’s orbit. On the largest of scales, we find gravitationally bound clusters of galaxies, the Virgo cluster (in the constellation of Virgo at a distance of ˜50 million light years) being a prime nearby example. The Virgo cluster subtends an angle of nearly 8◦ on the sky and is known to contain over a thousand member galaxies. Galaxy clusters play an important role in our understanding of theUniverse. Clusters exist at peaks in the three-dimensional large-scale matter density field. Their sky (2D) locations are easy to detect in astronomical imaging data and their mean galaxy redshifts (redshift is related to the third spatial dimension: distance) are often better (spectroscopically) and cheaper (photometrically) when compared with the entire galaxy population in large sky surveys. Photometric redshift (z) [Photometric techniques use the broad band filter magnitudes of a galaxy to estimate the redshift. Spectroscopic techniques use the galaxy spectra and emission/absorption line features to measure the redshift] determinations of galaxies within clusters are accurate to better than delta_z = 0.05 [7] and when studied as a cluster population, the central galaxies form a line in color-magnitude space (called the the E/S0 ridgeline and visible in Figure 16.3) that contains galaxies with similar stellar populations [15]. The shape of this E/S0 ridgeline enables astronomers to measure the cluster redshift to within delta_z = 0.01 [23]. The most accurate cluster redshift determinations come from spectroscopy of the member galaxies, where only a fraction of the members need to be spectroscopically observed [25,42] to get an accurate redshift to the whole system. If light traces mass in the Universe, then the locations of galaxy clusters will be at locations of the peaks in the true underlying (mostly) dark matter density field. Kaiser (1984) [19] called this the high-peak model, which we demonstrate in Figure 16.1. We show a two-dimensional representation of a density field created by summing plane-waves with a predetermined power and with random wave-vector directions. In the left panel, we plot only the largest modes, where we see the density peaks (black) and valleys (white) in the combined field. In the right panel, we allow for smaller modes. You can see that the highest density peaks in the left panel contain smaller-scale, but still high-density peaks. These are the locations of future galaxy clusters. The bottom panel shows just these cluster-scale peaks. As you can see, the peaks themselves are clustered, and instead of just one large high-density peak in the original density field (see the left panel), the smaller modes show that six peaks are "born" within the broader, underlying large-scale density modes. This exemplifies the "bias" or amplified structure that is traced by galaxy clusters [19]. Clusters are rare, easy to find, and their member galaxies provide good distance estimates. In combination with their amplified clustering signal described above, galaxy clusters are considered an efficient and precise tracer of the large-scale matter density field in the Universe. Galaxy clusters can also be used to measure the baryon content of the Universe [43]. They can be used to identify gravitational lenses [38] and map the distribution of matter in clusters. The number and spatial distribution of galaxy clusters can be used to constrain cosmological parameters, like the fraction of the energy density in the Universe due to matter (Omega_matter) or the variation in the density field on fixed physical scales (sigma_8) [26,33]. The individual clusters act as “Island Universes” and as such are laboratories here we can study the evolution of the properties of the cluster, like the hot, gaseous intra-cluster medium or shapes, colors, and star-formation histories of the member galaxies [17].

Understanding boron through size-selected clusters: structure, chemical bonding, and fluxionality.

PubMed

Sergeeva, Alina P; Popov, Ivan A; Piazza, Zachary A; Li, Wei-Li; Romanescu, Constantin; Wang, Lai-Sheng; Boldyrev, Alexander I

2014-04-15

Boron is an interesting element with unusual polymorphism. While three-dimensional (3D) structural motifs are prevalent in bulk boron, atomic boron clusters are found to have planar or quasi-planar structures, stabilized by localized two-center-two-electron (2c-2e) σ bonds on the periphery and delocalized multicenter-two-electron (nc-2e) bonds in both σ and π frameworks. Electron delocalization is a result of boron's electron deficiency and leads to fluxional behavior, which has been observed in B13(+) and B19(-). A unique capability of the in-plane rotation of the inner atoms against the periphery of the cluster in a chosen direction by employing circularly polarized infrared radiation has been suggested. Such fluxional behaviors in boron clusters are interesting and have been proposed as molecular Wankel motors. The concepts of aromaticity and antiaromaticity have been extended beyond organic chemistry to planar boron clusters. The validity of these concepts in understanding the electronic structures of boron clusters is evident in the striking similarities of the π-systems of planar boron clusters to those of polycyclic aromatic hydrocarbons, such as benzene, naphthalene, coronene, anthracene, or phenanthrene. Chemical bonding models developed for boron clusters not only allowed the rationalization of the stability of boron clusters but also lead to the design of novel metal-centered boron wheels with a record-setting planar coordination number of 10. The unprecedented highly coordinated borometallic molecular wheels provide insights into the interactions between transition metals and boron and expand the frontier of boron chemistry. Another interesting feature discovered through cluster studies is boron transmutation. Even though it is well-known that B(-), formed by adding one electron to boron, is isoelectronic to carbon, cluster studies have considerably expanded the possibilities of new structures and new materials using the B(-)/C analogy. It is believed that the electronic transmutation concept will be effective and valuable in aiding the design of new boride materials with predictable properties. The study of boron clusters with intermediate properties between those of individual atoms and bulk solids has given rise to a unique opportunity to broaden the frontier of boron chemistry. Understanding boron clusters has spurred experimentalists and theoreticians to find new boron-based nanomaterials, such as boron fullerenes, nanotubes, two-dimensional boron, and new compounds containing boron clusters as building blocks. Here, a brief and timely overview is presented addressing the recent progress made on boron clusters and the approaches used in the authors' laboratories to determine the structure, stability, and chemical bonding of size-selected boron clusters by joint photoelectron spectroscopy and theoretical studies. Specifically, key findings on all-boron hydrocarbon analogues, metal-centered boron wheels, and electronic transmutation in boron clusters are summarized.

Understanding Boron through Size-Selected Clusters: Structure, Chemical Bonding, and Fluxionality

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sergeeva, Alina P.; Popov, Ivan A.; Piazza, Zachary A.

Conspectus Boron is an interesting element with unusual polymorphism. While three-dimensional (3D) structural motifs are prevalent in bulk boron, atomic boron clusters are found to have planar or quasi-planar structures, stabilized by localized two-center–two-electron (2c–2e) σ bonds on the periphery and delocalized multicenter–two-electron (nc–2e) bonds in both σ and π frameworks. Electron delocalization is a result of boron’s electron deficiency and leads to fluxional behavior, which has been observed in B13+ and B19–. A unique capability of the in-plane rotation of the inner atoms against the periphery of the cluster in a chosen direction by employing circularly polarized infrared radiationmore » has been suggested. Such fluxional behaviors in boron clusters are interesting and have been proposed as molecular Wankel motors. The concepts of aromaticity and antiaromaticity have been extended beyond organic chemistry to planar boron clusters. The validity of these concepts in understanding the electronic structures of boron clusters is evident in the striking similarities of the π-systems of planar boron clusters to those of polycyclic aromatic hydrocarbons, such as benzene, naphthalene, coronene, anthracene, or phenanthrene. Chemical bonding models developed for boron clusters not only allowed the rationalization of the stability of boron clusters but also lead to the design of novel metal-centered boron wheels with a record-setting planar coordination number of 10. The unprecedented highly coordinated borometallic molecular wheels provide insights into the interactions between transition metals and boron and expand the frontier of boron chemistry. Another interesting feature discovered through cluster studies is boron transmutation. Even though it is well-known that B–, formed by adding one electron to boron, is isoelectronic to carbon, cluster studies have considerably expanded the possibilities of new structures and new materials using the B–/C analogy. It is believed that the electronic transmutation concept will be effective and valuable in aiding the design of new boride materials with predictable properties. The study of boron clusters with intermediate properties between those of individual atoms and bulk solids has given rise to a unique opportunity to broaden the frontier of boron chemistry. Understanding boron clusters has spurred experimentalists and theoreticians to find new boron-based nanomaterials, such as boron fullerenes, nanotubes, two-dimensional boron, and new compounds containing boron clusters as building blocks. Here, a brief and timely overview is presented addressing the recent progress made on boron clusters and the approaches used in the authors’ laboratories to determine the structure, stability, and chemical bonding of size-selected boron clusters by joint photoelectron spectroscopy and theoretical studies. Specifically, key findings on all-boron hydrocarbon analogues, metal-centered boron wheels, and electronic transmutation in boron clusters are summarized.« less

First principles study of electronic structure for cubane-like and ring-shaped structures of M{sub 4}O{sub 4}, M{sub 4}S{sub 4} clusters (M = Mn, Fe, Co, Ni, Cu)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Datta, Soumendu, E-mail: soumendu@bose.res.in; Rahaman, Badiur

2015-11-15

Spin-polarized DFT has been used to perform a comparative study of the geometric structures and electronic properties for isolated M{sub 4}X{sub 4} nano clusters between their two stable isomers - a planar rhombus-like 2D structure and a cubane-like 3D structure with M = Mn, Fe, Co, Ni, Cu ; X = O, S. These two structural patterns of the M{sub 4}X{sub 4} clusters are commonly found as building blocks in several poly-nuclear transition metal complexes in inorganic chemistry. The effects of the van der Waals corrections to the physical properties have been considered in the electronic structure calculations employing themore » empirical Grimme’s correction (DFT+D2). We report here an interesting trend in their relative structural stability - the isolated M{sub 4}O{sub 4} clusters prefer to stabilize more in the planar structure, while the cubane-like 3D structure is more favorable for most of the isolated M{sub 4}S{sub 4} clusters than their planar 2D counterparts. Our study reveals that this contrasting trend in the relative structural stability is expected to be driven by an interesting interplay between the s-d and p-d hybridization effects of the constituents’ valence electrons.« less

Structural, electronic and vibrational properties of small GaxNy (x+y = 2 5) nanoclusters: a B3LYP-DFT study

NASA Astrophysics Data System (ADS)

Yadav, P. S.; Yadav, R. K.; Agrawal, B. K.

2007-02-01

An ab initio study of the stability, structural and electronic properties has been made for 49 gallium nitride nanoclusters, GaxNy (x+y = 2-5). Among the various configurations corresponding to a fixed x+y = n value, the configuration possessing the maximum value of binding energy (BE) is named as the most stable structure. The vibrational and optical properties have been investigated only for the most stable structures. A B3LYP-DFT/6-311G(3df) method has been employed to optimize the geometries of the nanoclusters fully. The binding energies (BEs), highest-occupied and lowest-unoccupied molecular orbital (HOMO-LUMO) gaps and the bond lengths have been obtained for all the clusters. We have considered the zero-point energy (ZPE) corrections ignored by the earlier workers. The adiabatic and vertical ionization potentials (IPs) and electron affinities (EAs), charge on atoms, dipole moments, vibrational frequencies, infrared intensities (IR Int.), relative infrared intensities (Rel. IR Int.) and Raman scattering activities have been investigated for the most stable structures. The configurations containing the N atoms in majority are seen to be the most stable structures. The strong N-N bond has an important role in stabilizing the clusters. For clusters containing one Ga atom and all the others as N atoms, the BE increases monotonically with the number of the N atoms. The HOMO-LUMO gap and IP fluctuate with the cluster size n, having larger values for the clusters containing odd number of N atoms. On the other hand, the EA decreases with the cluster size up to n = 3, and shows slow fluctuations thereafter for the larger clusters. In general, the adiabatic IP (EA) is smaller (greater) than the vertical IP (EA) because of the lower energies of the most stable ground state of the cationic (anionic) clusters. The optical absorption spectrum or electron energy loss spectrum (EELS) is unique for every cluster, and may be used to characterize a specific cluster. All the predicted physical quantities are in good agreement with the experimental data wherever available. The growth of these most stable structures should be possible in experiments.

Diversity of lactic acid bacteria associated with fish and the fish farm environment, established by amplified rRNA gene restriction analysis.

PubMed

Michel, Christian; Pelletier, Claire; Boussaha, Mekki; Douet, Diane-Gaëlle; Lautraite, Armand; Tailliez, Patrick

2007-05-01

Lactic acid bacteria have become a major source of concern for aquaculture in recent decades. In addition to true pathogenic species of worldwide significance, such as Streptococcus iniae and Lactococcus garvieae, several species have been reported to produce occasional fish mortalities in limited geographic areas, and many unidentifiable or ill-defined isolates are regularly isolated from fish or fish products. To clarify the nature and prevalence of different fish-associated bacteria belonging to the lactic acid bacterium group, a collection of 57 isolates of different origins was studied and compared with a set of 22 type strains, using amplified rRNA gene restriction analysis (ARDRA). Twelve distinct clusters were delineated on the basis of ARDRA profiles and were confirmed by sequencing of sodA and 16S rRNA genes. These clusters included the following: Lactococcus raffinolactis, L. garvieae, Lactococcus l., S. iniae, S. dysgalactiae, S. parauberis, S. agalactiae, Carnobacterium spp., the Enterococcus "faecium" group, a heterogeneous Enterococcus-like cluster comprising indiscernible representatives of Vagococcus fluvialis or the recently recognized V. carniphilus, V. salmoninarum, and Aerococcus spp. Interestingly, the L. lactis and L. raffinolactis clusters appeared to include many commensals of fish, so opportunistic infections caused by these species cannot be disregarded. The significance for fish populations and fish food processing of three or four genetic clusters of uncertain or complex definition, namely, Aerococcus and Enterococcus clusters, should be established more accurately.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Zhaoying; Liu, Bingwen; Zhao, Evan

For the first time, the use of an argon cluster ion sputtering source has been demonstrated to perform superiorly relative to traditional oxygen and cesium ion sputtering sources for ToF-SIMS depth profiling of insulating materials. The superior performance has been attributed to effective alleviation of surface charging. A simulated nuclear waste glass, SON68, and layered hole-perovskite oxide thin films were selected as model systems due to their fundamental and practical significance. Our study shows that if the size of analysis areas is same, the highest sputter rate of argon cluster sputtering can be 2-3 times faster than the highest sputtermore » rates of oxygen or cesium sputtering. More importantly, high quality data and high sputter rates can be achieved simultaneously for argon cluster sputtering while this is not the case for cesium and oxygen sputtering. Therefore, for deep depth profiling of insulating samples, the measurement efficiency of argon cluster sputtering can be about 6-15 times better than traditional cesium and oxygen sputtering. Moreover, for a SrTiO3/SrCrO3 bi-layer thin film on a SrTiO3 substrate, the true 18O/16O isotopic distribution at the interface is better revealed when using the argon cluster sputtering source. Therefore, the implementation of an argon cluster sputtering source can significantly improve the measurement efficiency of insulating materials, and thus can expand the application of ToF-SIMS to the study of glass corrosion, perovskite oxide thin films, and many other potential systems.« less

Large-scale Filamentary Structures around the Virgo Cluster Revisited

NASA Astrophysics Data System (ADS)

Kim, Suk; Rey, Soo-Chang; Bureau, Martin; Yoon, Hyein; Chung, Aeree; Jerjen, Helmut; Lisker, Thorsten; Jeong, Hyunjin; Sung, Eon-Chang; Lee, Youngdae; Lee, Woong; Chung, Jiwon

2016-12-01

We revisit the filamentary structures of galaxies around the Virgo cluster, exploiting a larger data set, based on the HyperLeda database, than previous studies. In particular, this includes a large number of low-luminosity galaxies, resulting in better sampled individual structures. We confirm seven known structures in the distance range 4 h -1 Mpc < SGY < 16 h -1 Mpc, now identified as filaments, where SGY is the axis of the supergalactic coordinate system roughly along the line of sight. The Hubble diagram of the filament galaxies suggests they are infalling toward the main body of the Virgo cluster. We propose that the collinear distribution of giant elliptical galaxies along the fundamental axis of the Virgo cluster is smoothly connected to two of these filaments (Leo II A and B). Behind the Virgo cluster (16 h -1 Mpc < SGY < 27 h -1 Mpc), we also identify a new filament elongated toward the NGC 5353/4 group (“NGC 5353/4 filament”) and confirm a sheet that includes galaxies from the W and M clouds of the Virgo cluster (“W-M sheet”). In the Hubble diagram, the NGC 5353/4 filament galaxies show infall toward the NGC 5353/4 group, whereas the W-M sheet galaxies do not show hints of gravitational influence from the Virgo cluster. The filamentary structures identified can now be used to better understand the generic role of filaments in the build-up of galaxy clusters at z ≈ 0.

Combining Image Processing with Signal Processing to Improve Transmitter Geolocation Estimation

DTIC Science & Technology

2014-03-27

transmitter by searching a grid of possible transmitter locations within the image region. At each evaluated grid point, theoretical TDOA values are computed...requires converting the image to a grayscale intensity image. This allows efficient manipulation of data and ease of comparison among pixel values . The...cluster of redundant y values along the top edge of an ideal rectangle. The same is true for the bottom edge, as well as for the x values along the

Atomic structure of a decagonal Al-Pd-Mn phase

NASA Astrophysics Data System (ADS)

Mihalkovič, Marek; Roth, Johannes; Trebin, Hans-Rainer

2017-12-01

We present a detailed structure solution for the 16 -Å decagonal quasicrystal in the Al-Pd-Mn system by means of cluster decoration and ab initio energy minimization. It is based on structure models of the ɛ and other approximant phases. The ɛ phases can be represented as subsets of a hexagon-boat-star (HBS) tiling. The decagonal phase comprises further HBS tiles. We have constructed several fictitious HBS approximants and optimized their structures individually. All tiles are decorated by two types of atomic clusters: the pseudo-Mackay icosahedron (PMI) and the large bicapped pentagonal prism (LBPP). It turns out that, whereas the PMI clusters can be kept essentially unchanged, the LBPP clusters must be adjusted in occupancy with Al atoms depending on their positions in the various tiles. In this way we obtain cluster decorations for all tiles of the decagonal quasicrystal. The calculations were confirmed by evaluation of an effective tile Hamiltonian.

SHIPS: Spectral Hierarchical Clustering for the Inference of Population Structure in Genetic Studies

PubMed Central

Bouaziz, Matthieu; Paccard, Caroline; Guedj, Mickael; Ambroise, Christophe

2012-01-01

Inferring the structure of populations has many applications for genetic research. In addition to providing information for evolutionary studies, it can be used to account for the bias induced by population stratification in association studies. To this end, many algorithms have been proposed to cluster individuals into genetically homogeneous sub-populations. The parametric algorithms, such as Structure, are very popular but their underlying complexity and their high computational cost led to the development of faster parametric alternatives such as Admixture. Alternatives to these methods are the non-parametric approaches. Among this category, AWclust has proven efficient but fails to properly identify population structure for complex datasets. We present in this article a new clustering algorithm called Spectral Hierarchical clustering for the Inference of Population Structure (SHIPS), based on a divisive hierarchical clustering strategy, allowing a progressive investigation of population structure. This method takes genetic data as input to cluster individuals into homogeneous sub-populations and with the use of the gap statistic estimates the optimal number of such sub-populations. SHIPS was applied to a set of simulated discrete and admixed datasets and to real SNP datasets, that are data from the HapMap and Pan-Asian SNP consortium. The programs Structure, Admixture, AWclust and PCAclust were also investigated in a comparison study. SHIPS and the parametric approach Structure were the most accurate when applied to simulated datasets both in terms of individual assignments and estimation of the correct number of clusters. The analysis of the results on the real datasets highlighted that the clusterings of SHIPS were the more consistent with the population labels or those produced by the Admixture program. The performances of SHIPS when applied to SNP data, along with its relatively low computational cost and its ease of use make this method a promising solution to infer fine-scale genetic patterns. PMID:23077494

BROADBAND RADIO POLARIMETRY AND FARADAY ROTATION OF 563 EXTRAGALACTIC RADIO SOURCES

DOE Office of Scientific and Technical Information (OSTI.GOV)

Anderson, C. S.; Gaensler, B. M.; Feain, I. J.

2015-12-10

We present a broadband spectropolarimetric survey of 563 discrete, mostly unresolved radio sources between 1.3 and 2.0 GHz using data taken with the Australia Telescope Compact Array. We have used rotation-measure synthesis to identify Faraday-complex polarized sources, those objects whose frequency-dependent polarization behavior indicates the presence of material possessing complicated magnetoionic structure along the line of sight (LOS). For sources classified as Faraday-complex, we have analyzed a number of their radio and multiwavelength properties to determine whether they differ from Faraday-simple polarized sources (sources for which LOS magnetoionic structures are comparatively simple) in these properties. We use this information tomore » constrain the physical nature of the magnetoionic structures responsible for generating the observed complexity. We detect Faraday complexity in 12% of polarized sources at ∼1′ resolution, but we demonstrate that underlying signal-to-noise limitations mean the true percentage is likely to be significantly higher in the polarized radio source population. We find that the properties of Faraday-complex objects are diverse, but that complexity is most often associated with depolarization of extended radio sources possessing a relatively steep total intensity spectrum. We find an association between Faraday complexity and LOS structure in the Galactic interstellar medium (ISM) and claim that a significant proportion of the Faraday complexity we observe may be generated at interfaces of the ISM associated with ionization fronts near neutral hydrogen structures. Galaxy cluster environments and internally generated Faraday complexity provide possible alternative explanations in some cases.« less

Structural, electronic and magnetic properties of Ti n Mo ( n = 1 - 7) clusters

NASA Astrophysics Data System (ADS)

Zhang, Ge; Zhai, Zhongyuan; Sheng, Yong

2017-04-01

The ground state structures of TinMo and Tin+1 (n = 1 - 7) clusters and their structural, electronic and magnetic properties are investigated with the density functional method at B3LYP/LanL2DZ level. One Mo atom substituted Tin+1 structure is the dominant growth pattern, and the TinMo clusters exhibit enhanced structural stabilities according to the averaged binding energies. The electronic properties are also discussed by investigating chemical hardness and HOMO-LUMO energy gap. The results reveal that Ti3Mo and Ti5Mo keep higher chemical stabilities when compared with the other clusters. For all the studied clusters, the Mo atoms always get electrons from Ti atoms and present negative charges. Moreover, the doping of Mo in the bare titanium clusters can alter the magnetic moments of them. Ti3Mo and Ti5Mo show relatively large total magnetic moments, which may be related to the presence of exchange splitting behavior in their densities of states. Supplementary material in the form of one pdf file available from the Journal web page at http://https://doi.org/10.1140/epjd/e2017-70589-8

A Theoretical Study of Structural, Electronic and Vibrational Properties of Small Fluoride Clusters

NASA Astrophysics Data System (ADS)

Waters, Kevin; Pandey, Ratnesh; Nigam, Sandeep; He, Haiying; Pingle, Subhash; Pandey, Avinash; Pandey, Ravindra

2014-03-01

Alkaline earth metal fluorides are an interesting family of ionic crystals having a wide range of applications in solid state lasers, luminescence, scintillators, to name just a few. In this work, small stoichiometric clusters of (MF2)n (M = Mg, Ca Sr, Ba, n =1-6) were studied for structural, vibrational and electronic properties using first-principles methods based on density functional theory. A clear trend of structural and electronic structure evolution was found for all the alkaline earth metal fluorides when the cluster size n increases from 1 to 6. Our study reveals that these fluoride clusters mimic the bulk-like behavior at the very small size. Among the four series of metal fluorides, however, (MgF2)n clusters stands out to be different in its preference of equilibrium structures owing to the much smaller ionic radius of Mg and the higher degree of covalency in the Mg-F bonding. The calculated binding energy, highest stretching frequency, ionization potential, and HOMO-LUMO gap decrease from MgF2 to BaF2 for the same cluster size. These variations are explained in terms of the change in the ionic radius and the basicity of the metal ions.

Ultra-small Ag clusters in zeolite A4: Antibacterial and thermochromic applications

NASA Astrophysics Data System (ADS)

Horta-Fraijo, P.; Cortez-Valadez, M.; Flores-Lopez, N. S.; Britto Hurtado, R.; Vargas-Ortiz, R. A.; Perez-Rodriguez, A.; Flores-Acosta, M.

2018-03-01

The physical and chemical properties of metal clusters depend on their atomic structure, therefore, it is important to determine the lowest-energy structures of the clusters in order to understand and utilize their properties. In this work, we use the Density Functional Theory (DFT) at the generalized gradient approximation level Becke's three-parameter and the gradient corrected functional of Lee, Yang and Puar (B3LYP) in combination with the basis set LANL2DZ (the effective core potentials and associated double-zeta valence) to determine some of the structural, electronic and vibrational properties of the planar silver clusters (Agn clusters n = 2-24). Additionally, the study reports the experimental synthesis of small silver clusters in synthetic zeolite A4. The synthesis was possible using the ion exchange method with some precursors like silver nitrate (AgNO3) and synthetic zeolite A4. The silver clusters in zeolite powder underwent thermal treatment at 450 °C to release the remaining water or humidity on it. The morphology of the particles was determined by Transmission Electron microscopy. The nanomaterials obtained show thermochromic properties. The structural parameters were correlated theoretically and experimentally.

Patterned biofilm formation reveals a mechanism for structural heterogeneity in bacterial biofilms.

PubMed

Gu, Huan; Hou, Shuyu; Yongyat, Chanokpon; De Tore, Suzanne; Ren, Dacheng

2013-09-03

Bacterial biofilms are ubiquitous and are the major cause of chronic infections in humans and persistent biofouling in industry. Despite the significance of bacterial biofilms, the mechanism of biofilm formation and associated drug tolerance is still not fully understood. A major challenge in biofilm research is the intrinsic heterogeneity in the biofilm structure, which leads to temporal and spatial variation in cell density and gene expression. To understand and control such structural heterogeneity, surfaces with patterned functional alkanthiols were used in this study to obtain Escherichia coli cell clusters with systematically varied cluster size and distance between clusters. The results from quantitative imaging analysis revealed an interesting phenomenon in which multicellular connections can be formed between cell clusters depending on the size of interacting clusters and the distance between them. In addition, significant differences in patterned biofilm formation were observed between wild-type E. coli RP437 and some of its isogenic mutants, indicating that certain cellular and genetic factors are involved in interactions among cell clusters. In particular, autoinducer-2-mediated quorum sensing was found to be important. Collectively, these results provide missing information that links cell-to-cell signaling and interaction among cell clusters to the structural organization of bacterial biofilms.

Electronic structure, stability and magnetic properties of small M1-4(M = Fe, Co, Ni) clusters encapsulated inside a (BN)48 cage

NASA Astrophysics Data System (ADS)

Liang, Wenjuan; Jia, Jianfeng; Lv, Jin; Wu, Haishun

2015-02-01

The geometrical structure and magnetic properties of M1-4(M = Fe, Co and Ni) clusters within a (BN)48 cage were calculated at the BPW91/LanL2DZ level. The small M1-4 clusters generally prefer an off-centered position near the hexagonal rings in the (BN)48 cages. The (BN)48 cages can increase the stability of these small magnetic clusters while protecting the magnetic nature of M and M2 clusters.

The application of cluster analysis in the intercomparison of loop structures in RNA.

PubMed

Huang, Hung-Chung; Nagaswamy, Uma; Fox, George E

2005-04-01

We have developed a computational approach for the comparison and classification of RNA loop structures. Hairpin or interior loops identified in atomic resolution RNA structures were intercompared by conformational matching. The root-mean-square deviation (RMSD) values between all pairs of RNA fragments of interest, even if from different molecules, are calculated. Subsequently, cluster analysis is performed on the resulting matrix of RMSD distances using the unweighted pair group method with arithmetic mean (UPGMA). The cluster analysis objectively reveals groups of folds that resemble one another. To demonstrate the utility of the approach, a comprehensive analysis of all the terminal hairpin tetraloops that have been observed in 15 RNA structures that have been determined by X-ray crystallography was undertaken. The method found major clusters corresponding to the well-known GNRA and UNCG types. In addition, two tetraloops with the unusual primary sequence UMAC (M is A or C) were successfully assigned to the GNRA cluster. Larger loop structures were also examined and the clustering results confirmed the occurrence of variations of the GNRA and UNCG tetraloops in these loops and provided a systematic means for locating them. Nineteen examples of larger loops that closely resemble either the GNRA or UNCG tetraloop were found in the large ribosomal RNAs. When the clustering approach was extended to include all structures in the SCOR database, novel relationships were detected including one between the ANYA motif and a less common folding of the GAAA tetraloop sequence.

The application of cluster analysis in the intercomparison of loop structures in RNA

PubMed Central

HUANG, HUNG-CHUNG; NAGASWAMY, UMA; FOX, GEORGE E.

2005-01-01

We have developed a computational approach for the comparison and classification of RNA loop structures. Hairpin or interior loops identified in atomic resolution RNA structures were intercompared by conformational matching. The root-mean-square deviation (RMSD) values between all pairs of RNA fragments of interest, even if from different molecules, are calculated. Subsequently, cluster analysis is performed on the resulting matrix of RMSD distances using the unweighted pair group method with arithmetic mean (UPGMA). The cluster analysis objectively reveals groups of folds that resemble one another. To demonstrate the utility of the approach, a comprehensive analysis of all the terminal hairpin tetraloops that have been observed in 15 RNA structures that have been determined by X-ray crystallography was undertaken. The method found major clusters corresponding to the well-known GNRA and UNCG types. In addition, two tetraloops with the unusual primary sequence UMAC (M is A or C) were successfully assigned to the GNRA cluster. Larger loop structures were also examined and the clustering results confirmed the occurrence of variations of the GNRA and UNCG tetraloops in these loops and provided a systematic means for locating them. Nineteen examples of larger loops that closely resemble either the GNRA or UNCG tetraloop were found in the large ribosomal RNAs. When the clustering approach was extended to include all structures in the SCOR database, novel relationships were detected including one between the ANYA motif and a less common folding of the GAAA tetraloop sequence. PMID:15769871

Structural evolution in the crystallization of rapid cooling silver melt

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tian, Z.A., E-mail: ze.tian@gmail.com; Laboratory for Simulation and Modelling of Particulate Systems School of Materials Science and Engineering, University of New South Wales, Sydney, NSW 2052; Dong, K.J.

2015-03-15

The structural evolution in a rapid cooling process of silver melt has been investigated at different scales by adopting several analysis methods. The results testify Ostwald’s rule of stages and Frank conjecture upon icosahedron with many specific details. In particular, the cluster-scale analysis by a recent developed method called LSCA (the Largest Standard Cluster Analysis) clarified the complex structural evolution occurred in crystallization: different kinds of local clusters (such as ico-like (ico is the abbreviation of icosahedron), ico-bcc like (bcc, body-centred cubic), bcc, bcc-like structures) in turn have their maximal numbers as temperature decreases. And in a rather wide temperaturemore » range the icosahedral short-range order (ISRO) demonstrates a saturated stage (where the amount of ico-like structures keeps stable) that breeds metastable bcc clusters. As the precursor of crystallization, after reaching the maximal number bcc clusters finally decrease, resulting in the final solid being a mixture mainly composed of fcc/hcp (face-centred cubic and hexagonal-closed packed) clusters and to a less degree, bcc clusters. This detailed geometric picture for crystallization of liquid metal is believed to be useful to improve the fundamental understanding of liquid–solid phase transition. - Highlights: • A comprehensive structural analysis is conducted focusing on crystallization. • The involved atoms in our analysis are more than 90% for all samples concerned. • A series of distinct intermediate states are found in crystallization of silver melt. • A novelty icosahedron-saturated state breeds the metastable bcc state.« less

Conformational Clusters of Phosphorylated Tyrosine.

PubMed

Abdelrasoul, Maha; Ponniah, Komala; Mao, Alice; Warden, Meghan S; Elhefnawy, Wessam; Li, Yaohang; Pascal, Steven M

2017-12-06

Tyrosine phosphorylation plays an important role in many cellular and intercellular processes including signal transduction, subcellular localization, and regulation of enzymatic activity. In 1999, Blom et al., using the limited number of protein data bank (PDB) structures available at that time, reported that the side chain structures of phosphorylated tyrosine (pY) are partitioned into two conserved conformational clusters ( Blom, N.; Gammeltoft, S.; Brunak, S. J. Mol. Biol. 1999 , 294 , 1351 - 1362 ). We have used the spectral clustering algorithm to cluster the increasingly growing number of protein structures with pY sites, and have found that the pY residues cluster into three distinct side chain conformations. Two of these pY conformational clusters associate strongly with a narrow range of tyrosine backbone conformation. The novel cluster also highly correlates with the identity of the n + 1 residue, and is strongly associated with a sequential pYpY conformation which places two adjacent pY side chains in a specific relative orientation. Further analysis shows that the three pY clusters are associated with distinct distributions of cognate protein kinases.

De novo discovery of structural motifs in RNA 3D structures through clustering.

PubMed

Ge, Ping; Islam, Shahidul; Zhong, Cuncong; Zhang, Shaojie

2018-05-18

As functional components in three-dimensional (3D) conformation of an RNA, the RNA structural motifs provide an easy way to associate the molecular architectures with their biological mechanisms. In the past years, many computational tools have been developed to search motif instances by using the existing knowledge of well-studied families. Recently, with the rapidly increasing number of resolved RNA 3D structures, there is an urgent need to discover novel motifs with the newly presented information. In this work, we classify all the loops in non-redundant RNA 3D structures to detect plausible RNA structural motif families by using a clustering pipeline. Compared with other clustering approaches, our method has two benefits: first, the underlying alignment algorithm is tolerant to the variations in 3D structures. Second, sophisticated downstream analysis has been performed to ensure the clusters are valid and easily applied to further research. The final clustering results contain many interesting new variants of known motif families, such as GNAA tetraloop, kink-turn, sarcin-ricin and T-loop. We have also discovered potential novel functional motifs conserved in ribosomal RNA, sgRNA, SRP RNA, riboswitch and ribozyme.

Structures and stability of metal-doped Ge nM (n = 9, 10) clusters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Qin, Wei; Lu, Wen-Cai; Xia, Lin-Hua

The lowest-energy structures of neutral and cationic Ge nM (n = 9, 10; M = Si, Li, Mg, Al, Fe, Mn, Pb, Au, Ag, Yb, Pm and Dy) clusters were studied by genetic algorithm (GA) and first-principles calculations. The calculation results show that doping of the metal atoms and Si into Ge 9 and Ge 10 clusters is energetically favorable. Most of the metal-doped Ge cluster structures can be viewed as adding or substituting metal atom on the surface of the corresponding ground-state Ge n clusters. However, the neutral and cationic FeGe 9,10,MnGe 9,10 and Ge 10Al are cage-like withmore » the metal atom encapsulated inside. Such cage-like transition metal doped Ge n clusters are shown to have higher adsorption energy and thermal stability. Our calculation results suggest that Ge 9,10Fe and Ge 9Si would be used as building blocks in cluster-assembled nanomaterials because of their high stabilities.« less

Relation between financial market structure and the real economy: comparison between clustering methods.

PubMed

Musmeci, Nicoló; Aste, Tomaso; Di Matteo, T

2015-01-01

We quantify the amount of information filtered by different hierarchical clustering methods on correlations between stock returns comparing the clustering structure with the underlying industrial activity classification. We apply, for the first time to financial data, a novel hierarchical clustering approach, the Directed Bubble Hierarchical Tree and we compare it with other methods including the Linkage and k-medoids. By taking the industrial sector classification of stocks as a benchmark partition, we evaluate how the different methods retrieve this classification. The results show that the Directed Bubble Hierarchical Tree can outperform other methods, being able to retrieve more information with fewer clusters. Moreover,we show that the economic information is hidden at different levels of the hierarchical structures depending on the clustering method. The dynamical analysis on a rolling window also reveals that the different methods show different degrees of sensitivity to events affecting financial markets, like crises. These results can be of interest for all the applications of clustering methods to portfolio optimization and risk hedging [corrected].

Structures and stability of metal-doped Ge nM (n = 9, 10) clusters

DOE PAGES

Qin, Wei; Lu, Wen-Cai; Xia, Lin-Hua; ...

2015-06-26

The lowest-energy structures of neutral and cationic Ge nM (n = 9, 10; M = Si, Li, Mg, Al, Fe, Mn, Pb, Au, Ag, Yb, Pm and Dy) clusters were studied by genetic algorithm (GA) and first-principles calculations. The calculation results show that doping of the metal atoms and Si into Ge 9 and Ge 10 clusters is energetically favorable. Most of the metal-doped Ge cluster structures can be viewed as adding or substituting metal atom on the surface of the corresponding ground-state Ge n clusters. However, the neutral and cationic FeGe 9,10,MnGe 9,10 and Ge 10Al are cage-like withmore » the metal atom encapsulated inside. Such cage-like transition metal doped Ge n clusters are shown to have higher adsorption energy and thermal stability. Our calculation results suggest that Ge 9,10Fe and Ge 9Si would be used as building blocks in cluster-assembled nanomaterials because of their high stabilities.« less

From bismuth oxide/hydroxide precursor clusters towards stable oxides: Proton transfer reactions and structural reorganization govern the stability of [Bi18O13(OH)10]-nitrate clusters

NASA Astrophysics Data System (ADS)

Walther, M.; Zahn, D.

2018-01-01

Structural relaxation and stability of a Bi18-cluster as obtained from association of [Bi6O4(OH)4](NO3)6 precursor clusters in DMSO solution is investigated from a combination of quantum chemical calculations and μs-scale molecular dynamics simulations using empirical interaction potentials. The Bi18-cluster undergoes a OH⋯OH proton transfer reaction, followed by considerable structural relaxation. While the aggregation of the Bi18-cluster is induced by the dissociation of a single nitrate ion leading to [Bi6O4(OH)4](NO3)5+ as an activated precursor species that can bind two more Bi6-clusters, we find the [Bi18O13(OH)10](NO3)18-x+x species (explored for x = 1-6) rather inert against either nitrate dissociation, collision with Bi6-precursors or combinations thereof.

Structures and stability of metal-doped GenM (n = 9, 10) clusters

NASA Astrophysics Data System (ADS)

Qin, Wei; Lu, Wen-Cai; Xia, Lin-Hua; Zhao, Li-Zhen; Zang, Qing-Jun; Wang, C. Z.; Ho, K. M.

2015-06-01

The lowest-energy structures of neutral and cationic GenM (n = 9, 10; M = Si, Li, Mg, Al, Fe, Mn, Pb, Au, Ag, Yb, Pm and Dy) clusters were studied by genetic algorithm (GA) and first-principles calculations. The calculation results show that doping of the metal atoms and Si into Ge9 and Ge10 clusters is energetically favorable. Most of the metal-doped Ge cluster structures can be viewed as adding or substituting metal atom on the surface of the corresponding ground-state Gen clusters. However, the neutral and cationic FeGe9,10,MnGe9,10 and Ge10Al are cage-like with the metal atom encapsulated inside. Such cage-like transition metal doped Gen clusters are shown to have higher adsorption energy and thermal stability. Our calculation results suggest that Ge9,10Fe and Ge9Si would be used as building blocks in cluster-assembled nanomaterials because of their high stabilities.

Relation between Financial Market Structure and the Real Economy: Comparison between Clustering Methods

PubMed Central

Musmeci, Nicoló; Aste, Tomaso; Di Matteo, T.

2015-01-01

We quantify the amount of information filtered by different hierarchical clustering methods on correlations between stock returns comparing the clustering structure with the underlying industrial activity classification. We apply, for the first time to financial data, a novel hierarchical clustering approach, the Directed Bubble Hierarchical Tree and we compare it with other methods including the Linkage and k-medoids. By taking the industrial sector classification of stocks as a benchmark partition, we evaluate how the different methods retrieve this classification. The results show that the Directed Bubble Hierarchical Tree can outperform other methods, being able to retrieve more information with fewer clusters. Moreover, we show that the economic information is hidden at different levels of the hierarchical structures depending on the clustering method. The dynamical analysis on a rolling window also reveals that the different methods show different degrees of sensitivity to events affecting financial markets, like crises. These results can be of interest for all the applications of clustering methods to portfolio optimization and risk hedging. PMID:25786703

Structure and functional dynamics of the mitochondrial Fe/S cluster synthesis complex.

PubMed

Boniecki, Michal T; Freibert, Sven A; Mühlenhoff, Ulrich; Lill, Roland; Cygler, Miroslaw

2017-11-03

Iron-sulfur (Fe/S) clusters are essential protein cofactors crucial for many cellular functions including DNA maintenance, protein translation, and energy conversion. De novo Fe/S cluster synthesis occurs on the mitochondrial scaffold protein ISCU and requires cysteine desulfurase NFS1, ferredoxin, frataxin, and the small factors ISD11 and ACP (acyl carrier protein). Both the mechanism of Fe/S cluster synthesis and function of ISD11-ACP are poorly understood. Here, we present crystal structures of three different NFS1-ISD11-ACP complexes with and without ISCU, and we use SAXS analyses to define the 3D architecture of the complete mitochondrial Fe/S cluster biosynthetic complex. Our structural and biochemical studies provide mechanistic insights into Fe/S cluster synthesis at the catalytic center defined by the active-site Cys of NFS1 and conserved Cys, Asp, and His residues of ISCU. We assign specific regulatory rather than catalytic roles to ISD11-ACP that link Fe/S cluster synthesis with mitochondrial lipid synthesis and cellular energy status.

Photoelectron Spectroscopic and Theoretical Study of B-16(-) and B-16(2-): An All-Boron Naphthalene

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sergeeva, Alina P.; Zubarev, Dmitry Y.; Zhai, Hua Jin

Although boron clusters were experimentally studied shortly after the discovery of the fullerenes, their structural characterization was only possible fairly recently when we combined photoelectron spectroscopy (PES) and theoretical calculations to investigate the structures and bonding of boron clusters. Early theoretical studies indicated that small boron clusters do not assume cage-like structures, which are common in bulk boron and compounds; instead, planar or quasi-planar structures were suggested. The combined PES and theoretical studies show indeed boron clusters with up to 15 atom are planar, and only at B20 does a three-dimensional (3D) structure (double ring) become energetically competitive, whereas B20-more » still remains planar. A recent ion mobility and theoretical study showed that for Bn + the doublering 3D structure becomes competitive at B16 +7.« less

OSO-8 X-ray spectra of clusters of galaxies. 2: Discussion. [hot intracluster gas structures

NASA Technical Reports Server (NTRS)

Smith, B. W.; Mushotzky, R. F.; Serlemitsos, P. J.

1978-01-01

X-ray spectral parameters obtained from 2 to 20 keV OSO-8 data on X-ray clusters and optical cluster properties were examined to obtain information for restricting models for hot intracluster gas structures. Topics discussed include the radius of the X-ray core in relation to the galaxy core radius, the viral mass of hotter clusters, and galaxy density and optical central cluster properties. A population of cool, dim X-ray clusters which have not been observed is predicted. The iron abundance determinations recently quoted for intracluster gas are uncertain by 50 to greater than 100 percent from this nonstatistical cause alone.

Equilibrium structure and atomic vibrations of Nin clusters

NASA Astrophysics Data System (ADS)

Borisova, Svetlana D.; Rusina, Galina G.

2017-12-01

The equilibrium bond lengths and binding energy, second differences in energy and vibrational frequencies of free clusters Nin (2 ≤ n ≤ 20) were calculated with the use of the interaction potential obtained in the tight-binding approximation (TBA). The results show that the minimum vibration frequency plays a significant role in the evaluation of the dynamic stability of the clusters. A nonmonotonic dependence of the minimum vibration frequency of clusters on their size and the extreme values for the number of atoms in a cluster n = 4, 6, 13, and 19 are demonstrated. This result agrees with the theoretical and experimental data on stable structures of small metallic clusters.

Optimization of self-interstitial clusters in 3C-SiC with genetic algorithm

NASA Astrophysics Data System (ADS)

Ko, Hyunseok; Kaczmarowski, Amy; Szlufarska, Izabela; Morgan, Dane

2017-08-01

Under irradiation, SiC develops damage commonly referred to as black spot defects, which are speculated to be self-interstitial atom clusters. To understand the evolution of these defect clusters and their impacts (e.g., through radiation induced swelling) on the performance of SiC in nuclear applications, it is important to identify the cluster composition, structure, and shape. In this work the genetic algorithm code StructOpt was utilized to identify groundstate cluster structures in 3C-SiC. The genetic algorithm was used to explore clusters of up to ∼30 interstitials of C-only, Si-only, and Si-C mixtures embedded in the SiC lattice. We performed the structure search using Hamiltonians from both density functional theory and empirical potentials. The thermodynamic stability of clusters was investigated in terms of their composition (with a focus on Si-only, C-only, and stoichiometric) and shape (spherical vs. planar), as a function of the cluster size (n). Our results suggest that large Si-only clusters are likely unstable, and clusters are predominantly C-only for n ≤ 10 and stoichiometric for n > 10. The results imply that there is an evolution of the shape of the most stable clusters, where small clusters are stable in more spherical geometries while larger clusters are stable in more planar configurations. We also provide an estimated energy vs. size relationship, E(n), for use in future analysis.

Electronic effects on melting: Comparison of aluminum cluster anions and cations

NASA Astrophysics Data System (ADS)

Starace, Anne K.; Neal, Colleen M.; Cao, Baopeng; Jarrold, Martin F.; Aguado, Andrés; López, José M.

2009-07-01

Heat capacities have been measured as a function of temperature for aluminum cluster anions with 35-70 atoms. Melting temperatures and latent heats are determined from peaks in the heat capacities; cohesive energies are obtained for solid clusters from the latent heats and dissociation energies determined for liquid clusters. The melting temperatures, latent heats, and cohesive energies for the aluminum cluster anions are compared to previous measurements for the corresponding cations. Density functional theory calculations have been performed to identify the global minimum energy geometries for the cluster anions. The lowest energy geometries fall into four main families: distorted decahedral fragments, fcc fragments, fcc fragments with stacking faults, and "disordered" roughly spherical structures. The comparison of the cohesive energies for the lowest energy geometries with the measured values allows us to interpret the size variation in the latent heats. Both geometric and electronic shell closings contribute to the variations in the cohesive energies (and latent heats), but structural changes appear to be mainly responsible for the large variations in the melting temperatures with cluster size. The significant charge dependence of the latent heats found for some cluster sizes indicates that the electronic structure can change substantially when the cluster melts.

Galaxy clusters in the cosmic web

NASA Astrophysics Data System (ADS)

Acebrón, A.; Durret, F.; Martinet, N.; Adami, C.; Guennou, L.

2014-12-01

Simulations of large scale structure formation in the universe predict that matter is essentially distributed along filaments at the intersection of which lie galaxy clusters. We have analysed 9 clusters in the redshift range 0.4

Application of the AMPLE cluster-and-truncate approach to NMR structures for molecular replacement

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bibby, Jaclyn; Keegan, Ronan M.; Mayans, Olga

2013-11-01

Processing of NMR structures for molecular replacement by AMPLE works well. AMPLE is a program developed for clustering and truncating ab initio protein structure predictions into search models for molecular replacement. Here, it is shown that its core cluster-and-truncate methods also work well for processing NMR ensembles into search models. Rosetta remodelling helps to extend success to NMR structures bearing low sequence identity or high structural divergence from the target protein. Potential future routes to improved performance are considered and practical, general guidelines on using AMPLE are provided.

Structure-sequence based analysis for identification of conserved regions in proteins

DOEpatents

Zemla, Adam T; Zhou, Carol E; Lam, Marisa W; Smith, Jason R; Pardes, Elizabeth

2013-05-28

Disclosed are computational methods, and associated hardware and software products for scoring conservation in a protein structure based on a computationally identified family or cluster of protein structures. A method of computationally identifying a family or cluster of protein structures in also disclosed herein.

Clusters of Galaxies at High Redshift

NASA Astrophysics Data System (ADS)

Fort, Bernard

For a long time, the small number of clusters at z > 0.3 in the Abell survey catalogue and simulations of the standard CDM formation of large scale structures provided a paradigm where clusters were considered as young merging structures. At earlier times, loose concentrations of galaxy clumps were mostly anticipated. Recent observations broke the taboo. Progressively we became convinced that compact and massive clusters at z = 1 or possibly beyond exist and should be searched for.

Quantum Dynamics of Helium Clusters

DTIC Science & Technology

1993-03-01

the structure of both these and the HeN clusters in the body fixed frame by computing principal moments of inertia, thereby avoiding the...8217 of helium clusters, with the modification that we subtract 0.96 K from the computed values so that lor sufficiently large clusters we recover the...phonon spectrum of liquid He. To get a picture of these spectra one needs to compute the structure functions 51. Monte Carlo random walk simulations

Growth Mechanism of Cluster-Assembled Surfaces: From Submonolayer to Thin-Film Regime

NASA Astrophysics Data System (ADS)

Borghi, Francesca; Podestà, Alessandro; Piazzoni, Claudio; Milani, Paolo

2018-04-01

Nanostructured films obtained by assembling preformed atomic clusters are of strategic importance for a wide variety of applications. The deposition of clusters produced in the gas phase onto a substrate offers the possibility to control and engineer the structural and functional properties of the cluster-assembled films. To date, the microscopic mechanisms underlying the growth and structuring of cluster-assembled films are poorly understood, and, in particular, the transition from the submonolayer to the thin-film regime is experimentally unexplored. Here we report the systematic characterization by atomic force microscopy of the evolution of the structural properties of cluster-assembled films deposited by supersonic cluster beam deposition. As a paradigm of nanostructured systems, we focus our attention on cluster-assembled zirconia films, investigating the influence of the building block dimensions on the growth mechanisms and roughening of the thin films, following the growth process from the early stages of the submonolayer to the thin-film regime. Our results demonstrate that the growth dynamics in the submonolayer regime determines different morphological properties of the cluster-assembled thin film. The evolution of the roughness with the number of deposited clusters reproduces the growth exponent of the ballistic deposition in the 2 +1 model from the submonolayer to the thin-film regime.

Geometrical, electronic, and magnetic properties of CunFe (n=1-12) clusters: A density functional study

NASA Astrophysics Data System (ADS)

Ling, Wang; Dong, Die; Shi-Jian, Wang; Zheng-Quan, Zhao

2015-01-01

The geometrical, electronic, and magnetic properties of small CunFe (n=1-12) clusters have been investigated by using density functional method B3LYP and LanL2DZ basis set. The structural search reveals that Fe atoms in low-energy CunFe isomers tend to occupy the position with the maximum coordination number. The ground state CunFe clusters possess planar structure for n=2-5 and three-dimensional (3D) structure for n=6-12. The electronic properties of CunFe clusters are analyzed through the averaged binding energy, the second-order energy difference and HOMO-LUMO energy gap. It is found that the magic numbers of stability are 1, 3, 7 and 9 for the ground state CunFe clusters. The energy gap of Fe-encapsulated cage clusters is smaller than that of other configurations. The Cu5Fe and Cu7Fe clusters have a very large energy gap (>2.4 eV). The vertical ionization potential (VIP), electron affinity (EA) and photoelectron spectra are also calculated and simulated theoretically for all the ground-state clusters. The magnetic moment analyses for the ground-state CunFe clusters show that Fe atom can enhance the magnetic moment of the host cluster and carries most of the total magnetic moment.

Structure and Stability of GeAu{sub n}, n = 1-10 clusters: A Density Functional Study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Priyanka,; Dharamvir, Keya; Sharma, Hitesh

2011-12-12

The structures of Germanium doped gold clusters GeAu{sub n} (n = 1-10) have been investigated using ab initio calculations based on density functional theory (DFT). We have obtained ground state geometries of GeAu{sub n} clusters and have it compared with Silicon doped gold clusters and pure gold clusters. The ground state geometries of the GeAu{sub n} clusters show patterns similar to silicon doped gold clusters except for n = 5, 6 and 9. The introduction of germanium atom increases the binding energy of gold clusters. The binding energy per atom of germanium doped cluster is smaller than the corresponding siliconmore » doped gold cluster. The HUMO-LOMO gap for Au{sub n}Ge clusters have been found to vary between 0.46 eV-2.09 eV. The mullikan charge analysis indicates that charge of order of 0.1e always transfers from germanium atom to gold atom.« less

Structural and electronic properties for atomic clusters

NASA Astrophysics Data System (ADS)

Sun, Yan

We have studied the structural and electronic properties for different groups of atomic clusters by doing a global search on the potential energy surface using the Taboo Search in Descriptors Space (TSDS) method and calculating the energies with Kohn-Sham Density Functional Theory (KS-DFT). Our goal was to find the structural and electronic principles for predicting the structure and stability of clusters. For Ben (n = 3--20), we have found that the evolution of geometric and electronic properties with size reflects a change in the nature of the bonding from van der Waals to metallic and then bulk-like. The cluster sizes with extra stability agree well with the predictions of the jellium model. In the 4d series of transition metal (TM) clusters, as the d-type bonding becomes more important, the preferred geometric structure changes from icosahedral (Y, Zr), to distorted compact structures (Nb, Mo), and FCC or simple cubic crystal fragments (Tc, Ru, Rh) due to the localized nature of the d-type orbital. Analysis of relative isomer energies and their electronic density of states suggest that these clusters tend to follow a maximum hardness principle (MHP). For A4B12 clusters (A is divalent, B is monovalent), we found unusually large (on average 1.95 eV) HOMO-LUMO gap values. This shows the extra stability at an electronic closed shell (20 electrons) predicted by the jellium model. The importance of symmetry, closed electronic and ionic shells in stability is shown by the relative stability of homotops of Mg4Ag12 which also provides support for the hypothesis that clusters that satisfy more than one stability criterion ("double magic") should be particularly stable.

Cluster self-organization of TR-containing germanate systems: Suprapolyhedral precursors and self-assembly of the crystal structures of the LiNdGeO{sub 4} and CeGeO{sub 4} compounds

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ilyushin, G. D., E-mail: ilyushin@nc.cryst.ras.ru; Dem'yanets, L. N.

2007-07-15

A combinatorial-topological analysis of the orthogermanates LiNdGeO{sub 4} (space group Pbcn) and CeGeO{sub 4} (space group I 4{sub 1}/a, the scheelite structure type), which have MT frameworks composed of polyhedral structural units in the form of M dodecahedra (NdO{sub 8} and CeO{sub 8}) and T tetrahedra (GeO{sub 4}), is performed using the method of coordination sequences with the TOPOS program package. It is established that the structures of both orthogermanates are characterized by equivalent crystal-forming nets 4444. The cluster precursors of the M{sub 2}T{sub 2} cyclic type are identified by the method of two-color decomposition. The local symmetry of four-polyhedralmore » clusters corresponds to the point group 2. In the precursor of the LiNdGeO{sub 4} orthogermanate, the Li atom is located above the M{sub 2}T{sub 2} ring. The number of Li-O bonds in this precursor is 4. The cluster precursors M{sub 2}T{sub 2} and LiM{sub 2}T{sub 2} are responsible for the formation of crystal-forming clusters of a higher level according to the mechanism of matrix self-assembly. The coordination numbers of the cluster precursors in two-dimensional nets for these structures are found to be equal to 4. The equivalent bilayer TR,Ge stacks that consist of eight cluster precursors are revealed in the structures under investigation. It is demonstrated that there exist three types of translational interlayer arrangements of cluster precursors upon the formation of macrostructures of the orthogermanates.« less

Automatic classification of protein structures relying on similarities between alignments

PubMed Central

2012-01-01

Background Identification of protein structural cores requires isolation of sets of proteins all sharing a same subset of structural motifs. In the context of an ever growing number of available 3D protein structures, standard and automatic clustering algorithms require adaptations so as to allow for efficient identification of such sets of proteins. Results When considering a pair of 3D structures, they are stated as similar or not according to the local similarities of their matching substructures in a structural alignment. This binary relation can be represented in a graph of similarities where a node represents a 3D protein structure and an edge states that two 3D protein structures are similar. Therefore, classifying proteins into structural families can be viewed as a graph clustering task. Unfortunately, because such a graph encodes only pairwise similarity information, clustering algorithms may include in the same cluster a subset of 3D structures that do not share a common substructure. In order to overcome this drawback we first define a ternary similarity on a triple of 3D structures as a constraint to be satisfied by the graph of similarities. Such a ternary constraint takes into account similarities between pairwise alignments, so as to ensure that the three involved protein structures do have some common substructure. We propose hereunder a modification algorithm that eliminates edges from the original graph of similarities and gives a reduced graph in which no ternary constraints are violated. Our approach is then first to build a graph of similarities, then to reduce the graph according to the modification algorithm, and finally to apply to the reduced graph a standard graph clustering algorithm. Such method was used for classifying ASTRAL-40 non-redundant protein domains, identifying significant pairwise similarities with Yakusa, a program devised for rapid 3D structure alignments. Conclusions We show that filtering similarities prior to standard graph based clustering process by applying ternary similarity constraints i) improves the separation of proteins of different classes and consequently ii) improves the classification quality of standard graph based clustering algorithms according to the reference classification SCOP. PMID:22974051

Application of database methods to the prediction of B3LYP-optimized polyhedral water cluster geometries and electronic energies

NASA Astrophysics Data System (ADS)

Anick, David J.

2003-12-01

A method is described for a rapid prediction of B3LYP-optimized geometries for polyhedral water clusters (PWCs). Starting with a database of 121 B3LYP-optimized PWCs containing 2277 H-bonds, linear regressions yield formulas correlating O-O distances, O-O-O angles, and H-O-H orientation parameters, with local and global cluster descriptors. The formulas predict O-O distances with a rms error of 0.85 pm to 1.29 pm and predict O-O-O angles with a rms error of 0.6° to 2.2°. An algorithm is given which uses the O-O and O-O-O formulas to determine coordinates for the oxygen nuclei of a PWC. The H-O-H formulas then determine positions for two H's at each O. For 15 test clusters, the gap between the electronic energy of the predicted geometry and the true B3LYP optimum ranges from 0.11 to 0.54 kcal/mol or 4 to 18 cal/mol per H-bond. Linear regression also identifies 14 parameters that strongly correlate with PWC electronic energy. These descriptors include the number of H-bonds in which both oxygens carry a non-H-bonding H, the number of quadrilateral faces, the number of symmetric angles in 5- and in 6-sided faces, and the square of the cluster's estimated dipole moment.

Least squares regression methods for clustered ROC data with discrete covariates.

PubMed

Tang, Liansheng Larry; Zhang, Wei; Li, Qizhai; Ye, Xuan; Chan, Leighton

2016-07-01

The receiver operating characteristic (ROC) curve is a popular tool to evaluate and compare the accuracy of diagnostic tests to distinguish the diseased group from the nondiseased group when test results from tests are continuous or ordinal. A complicated data setting occurs when multiple tests are measured on abnormal and normal locations from the same subject and the measurements are clustered within the subject. Although least squares regression methods can be used for the estimation of ROC curve from correlated data, how to develop the least squares methods to estimate the ROC curve from the clustered data has not been studied. Also, the statistical properties of the least squares methods under the clustering setting are unknown. In this article, we develop the least squares ROC methods to allow the baseline and link functions to differ, and more importantly, to accommodate clustered data with discrete covariates. The methods can generate smooth ROC curves that satisfy the inherent continuous property of the true underlying curve. The least squares methods are shown to be more efficient than the existing nonparametric ROC methods under appropriate model assumptions in simulation studies. We apply the methods to a real example in the detection of glaucomatous deterioration. We also derive the asymptotic properties of the proposed methods. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Are clusters important in understanding the mechanisms in atmospheric pressure ionization? Part 1: Reagent ion generation and chemical control of ion populations.

PubMed

Klee, Sonja; Derpmann, Valerie; Wißdorf, Walter; Klopotowski, Sebastian; Kersten, Hendrik; Brockmann, Klaus J; Benter, Thorsten; Albrecht, Sascha; Bruins, Andries P; Dousty, Faezeh; Kauppila, Tiina J; Kostiainen, Risto; O'Brien, Rob; Robb, Damon B; Syage, Jack A

2014-08-01

It is well documented since the early days of the development of atmospheric pressure ionization methods, which operate in the gas phase, that cluster ions are ubiquitous. This holds true for atmospheric pressure chemical ionization, as well as for more recent techniques, such as atmospheric pressure photoionization, direct analysis in real time, and many more. In fact, it is well established that cluster ions are the primary carriers of the net charge generated. Nevertheless, cluster ion chemistry has only been sporadically included in the numerous proposed ionization mechanisms leading to charged target analytes, which are often protonated molecules. This paper series, consisting of two parts, attempts to highlight the role of cluster ion chemistry with regard to the generation of analyte ions. In addition, the impact of the changing reaction matrix and the non-thermal collisions of ions en route from the atmospheric pressure ion source to the high vacuum analyzer region are discussed. This work addresses such issues as extent of protonation versus deuteration, the extent of analyte fragmentation, as well as highly variable ionization efficiencies, among others. In Part 1, the nature of the reagent ion generation is examined, as well as the extent of thermodynamic versus kinetic control of the resulting ion population entering the analyzer region.

Using Multilevel Factor Analysis with Clustered Data: Investigating the Factor Structure of the Positive Values Scale

ERIC Educational Resources Information Center

Huang, Francis L.; Cornell, Dewey G.

2016-01-01

Advances in multilevel modeling techniques now make it possible to investigate the psychometric properties of instruments using clustered data. Factor models that overlook the clustering effect can lead to underestimated standard errors, incorrect parameter estimates, and model fit indices. In addition, factor structures may differ depending on…

Galaxy evolution in the densest environments: HST imaging

NASA Astrophysics Data System (ADS)

Jorgensen, Inger

2013-10-01

We propose to process in a consistent fashion all available HST/ACS and WFC3 imaging of seven rich clusters of galaxies at z=1.2-1.6. The clusters are part of our larger project aimed at constraining models for galaxy evolution in dense environments from observations of stellar populations in rich z=1.2-2 galaxy clusters. The main objective is to establish the star formation {SF} history and structural evolution over this epoch during which large changes in SF rates and galaxy structure are expected to take place in cluster galaxies.The observational data required to meet our main objective are deep HST imaging and high S/N spectroscopy of individual cluster members. The HST imaging already exists for the seven rich clusters at z=1.2-1.6 included in this archive proposal. However, the data have not been consistently processed to derive colors, magnitudes, sizes and morphological parameters for all potential cluster members bright enough to be suitable for spectroscopic observations with 8-m class telescopes. We propose to carry out this processing and make all derived parameters publicly available. We will use the parameters derived from the HST imaging to {1} study the structural evolution of the galaxies, {2} select clusters and galaxies for spectroscopic observations, and {3} use the photometry and spectroscopy together for a unified analysis aimed at the SF history and structural changes. The analysis will also utilize data from the Gemini/HST Cluster Galaxy Project, which covers rich clusters at z=0.2-1.0 and for which we have similar HST imaging and high S/N spectroscopy available.

Mixing and Matching Siderophore Clusters: Structure and Biosynthesis of Serratiochelins from Serratia sp. V4

PubMed Central

2012-01-01

Interrogation of the evolutionary history underlying the remarkable structures and biological activities of natural products has been complicated by not knowing the functions they have evolved to fulfill. Siderophores—soluble, low molecular weight compounds—have an easily understood and measured function: acquiring iron from the environment. Bacteria engage in a fierce competition to acquire iron, which rewards the production of siderophores that bind iron tightly and cannot be used or pirated by competitors. The structures and biosyntheses of “odd” siderophores can reveal the evolutionary strategy that led to their creation. We report a new Serratia strain that produces serratiochelin and an analog of serratiochelin. A genetic approach located the serratiochelin gene cluster, and targeted mutations in several genes implicated in serratiochelin biosynthesis were generated. Bioinformatic analyses and mutagenesis results demonstrate that genes from two well-known siderophore clusters, the Escherichia coli enterobactin cluster and the Vibrio cholera vibriobactin cluster, were shuffled to produce a new siderophore biosynthetic pathway. These results highlight how modular siderophore gene clusters can be mixed and matched during evolution to generate structural diversity in siderophores. PMID:22830960

Mixing and matching siderophore clusters: structure and biosynthesis of serratiochelins from Serratia sp. V4.

PubMed

Seyedsayamdost, Mohammad R; Cleto, Sara; Carr, Gavin; Vlamakis, Hera; João Vieira, Maria; Kolter, Roberto; Clardy, Jon

2012-08-22

Interrogation of the evolutionary history underlying the remarkable structures and biological activities of natural products has been complicated by not knowing the functions they have evolved to fulfill. Siderophores-soluble, low molecular weight compounds-have an easily understood and measured function: acquiring iron from the environment. Bacteria engage in a fierce competition to acquire iron, which rewards the production of siderophores that bind iron tightly and cannot be used or pirated by competitors. The structures and biosyntheses of "odd" siderophores can reveal the evolutionary strategy that led to their creation. We report a new Serratia strain that produces serratiochelin and an analog of serratiochelin. A genetic approach located the serratiochelin gene cluster, and targeted mutations in several genes implicated in serratiochelin biosynthesis were generated. Bioinformatic analyses and mutagenesis results demonstrate that genes from two well-known siderophore clusters, the Escherichia coli enterobactin cluster and the Vibrio cholera vibriobactin cluster, were shuffled to produce a new siderophore biosynthetic pathway. These results highlight how modular siderophore gene clusters can be mixed and matched during evolution to generate structural diversity in siderophores.

The applicability and effectiveness of cluster analysis

NASA Technical Reports Server (NTRS)

Ingram, D. S.; Actkinson, A. L.

1973-01-01

An insight into the characteristics which determine the performance of a clustering algorithm is presented. In order for the techniques which are examined to accurately cluster data, two conditions must be simultaneously satisfied. First the data must have a particular structure, and second the parameters chosen for the clustering algorithm must be correct. By examining the structure of the data from the Cl flight line, it is clear that no single set of parameters can be used to accurately cluster all the different crops. The effectiveness of either a noniterative or iterative clustering algorithm to accurately cluster data representative of the Cl flight line is questionable. Thus extensive a prior knowledge is required in order to use cluster analysis in its present form for applications like assisting in the definition of field boundaries and evaluating the homogeneity of a field. New or modified techniques are necessary for clustering to be a reliable tool.

Two-Dimensional Cadmium Chloride Nanosheets in Cadmium Telluride Solar Cells

DOE Office of Scientific and Technical Information (OSTI.GOV)

Perkins, Craig L.; Beall, Carolyn; Reese, Matthew O.

In this paper we make use of a liquid nitrogen-based thermomechanical cleavage technique and a surface analysis cluster tool to probe in detail the tin oxide/emitter interface at the front of completed CdTe solar cells. We show that this thermomechanical cleavage occurs within a few angstroms of the SnO 2/emitter interface. An unexpectedly high concentration of chlorine at this interface, ~20%, was determined from a calculation that assumed a uniform chlorine distribution. Angle-resolved X-ray photoelectron spectroscopy was used to further probe the structure of the chlorine-containing layer, revealing that both sides of the cleave location are covered by one-third ofmore » a unit cell of pure CdCl 2, a thickness corresponding to about one Cl-Cd-Cl molecular layer. We interpret this result in the context of CdCl 2 being a true layered material similar to transition-metal dichalcogenides. Exposing cleaved surfaces to water shows that this Cl-Cd-Cl trilayer is soluble, raising questions pertinent to cell reliability. Our work provides new and unanticipated details about the structure and chemistry of front surface interfaces and should prove important to improving materials, processes, and reliability of next-generation CdTe-based solar cells.« less

Two-Dimensional Cadmium Chloride Nanosheets in Cadmium Telluride Solar Cells

DOE PAGES

Perkins, Craig L.; Beall, Carolyn; Reese, Matthew O.; ...

2017-05-12

In this paper we make use of a liquid nitrogen-based thermomechanical cleavage technique and a surface analysis cluster tool to probe in detail the tin oxide/emitter interface at the front of completed CdTe solar cells. We show that this thermomechanical cleavage occurs within a few angstroms of the SnO 2/emitter interface. An unexpectedly high concentration of chlorine at this interface, ~20%, was determined from a calculation that assumed a uniform chlorine distribution. Angle-resolved X-ray photoelectron spectroscopy was used to further probe the structure of the chlorine-containing layer, revealing that both sides of the cleave location are covered by one-third ofmore » a unit cell of pure CdCl 2, a thickness corresponding to about one Cl-Cd-Cl molecular layer. We interpret this result in the context of CdCl 2 being a true layered material similar to transition-metal dichalcogenides. Exposing cleaved surfaces to water shows that this Cl-Cd-Cl trilayer is soluble, raising questions pertinent to cell reliability. Our work provides new and unanticipated details about the structure and chemistry of front surface interfaces and should prove important to improving materials, processes, and reliability of next-generation CdTe-based solar cells.« less

Extracting galactic structure parameters from multivariated density estimation

NASA Technical Reports Server (NTRS)

Chen, B.; Creze, M.; Robin, A.; Bienayme, O.

1992-01-01

Multivariate statistical analysis, including includes cluster analysis (unsupervised classification), discriminant analysis (supervised classification) and principle component analysis (dimensionlity reduction method), and nonparameter density estimation have been successfully used to search for meaningful associations in the 5-dimensional space of observables between observed points and the sets of simulated points generated from a synthetic approach of galaxy modelling. These methodologies can be applied as the new tools to obtain information about hidden structure otherwise unrecognizable, and place important constraints on the space distribution of various stellar populations in the Milky Way. In this paper, we concentrate on illustrating how to use nonparameter density estimation to substitute for the true densities in both of the simulating sample and real sample in the five-dimensional space. In order to fit model predicted densities to reality, we derive a set of equations which include n lines (where n is the total number of observed points) and m (where m: the numbers of predefined groups) unknown parameters. A least-square estimation will allow us to determine the density law of different groups and components in the Galaxy. The output from our software, which can be used in many research fields, will also give out the systematic error between the model and the observation by a Bayes rule.

Automatic brain tumor detection in MRI: methodology and statistical validation

NASA Astrophysics Data System (ADS)

Iftekharuddin, Khan M.; Islam, Mohammad A.; Shaik, Jahangheer; Parra, Carlos; Ogg, Robert

2005-04-01

Automated brain tumor segmentation and detection are immensely important in medical diagnostics because it provides information associated to anatomical structures as well as potential abnormal tissue necessary to delineate appropriate surgical planning. In this work, we propose a novel automated brain tumor segmentation technique based on multiresolution texture information that combines fractal Brownian motion (fBm) and wavelet multiresolution analysis. Our wavelet-fractal technique combines the excellent multiresolution localization property of wavelets to texture extraction of fractal. We prove the efficacy of our technique by successfully segmenting pediatric brain MR images (MRIs) from St. Jude Children"s Research Hospital. We use self-organizing map (SOM) as our clustering tool wherein we exploit both pixel intensity and multiresolution texture features to obtain segmented tumor. Our test results show that our technique successfully segments abnormal brain tissues in a set of T1 images. In the next step, we design a classifier using Feed-Forward (FF) neural network to statistically validate the presence of tumor in MRI using both the multiresolution texture and the pixel intensity features. We estimate the corresponding receiver operating curve (ROC) based on the findings of true positive fractions and false positive fractions estimated from our classifier at different threshold values. An ROC, which can be considered as a gold standard to prove the competence of a classifier, is obtained to ascertain the sensitivity and specificity of our classifier. We observe that at threshold 0.4 we achieve true positive value of 1.0 (100%) sacrificing only 0.16 (16%) false positive value for the set of 50 T1 MRI analyzed in this experiment.

Electronic structures of Al-Si clusters and the magic number structure Al8Si4

NASA Astrophysics Data System (ADS)

Du, Ning; Su, Mingzhi; Chen, Hongshan

2018-02-01

The low-energy structures of Al8Sim (m = 1-6) have been determined by using the genetic algorithm combined with density functional theory and the Second-order Moller-Plesset perturbation theory (MP2) models. The results show that the close-packed structures are preferable in energy for Al-Si clusters and in most cases there exist a few isomers with close energies. The valence molecular orbitals, the orbital level structures and the electron localisation function (ELF) consistently demonstrate that the electronic structures of Al-Si clusters can be described by the jellium model. Al8Si4 corresponds to a magic number structure with pronounced stability and large energy gap; the 40 valence electrons form closed 1S21P61D102S21F142P6 shells. The ELF attractors also suggest weak covalent Si-Si, Si-Al and Al-Al bonding, and doping Si in aluminium clusters promotes the covalent interaction between Al atoms.

Role of Anions Associated with the Formation and Properties of Silver Clusters.

PubMed

Wang, Quan-Ming; Lin, Yu-Mei; Liu, Kuan-Guan

2015-06-16

Metal clusters have been very attractive due to their aesthetic structures and fascinating properties. Different from nanoparticles, each cluster of a macroscopic sample has a well-defined structure with identical composition, size, and shape. As the disadvantages of polydispersity are ruled out, informative structure-property relationships of metal clusters can be established. The formation of a high-nuclearity metal cluster involves the organization of metal ions into a complex entity in an ordered way. To achieve controllable preparation of metal clusters, it is helpful to introduce a directing agent in the formation process of a cluster. To this end, anion templates have been used to direct the formation of high nuclearity clusters. In this Account, the role of anions played in the formation of a variety of silver clusters has been reviewed. Silver ions are positively charged, so anionic species could be utilized to control the formation of silver clusters on the basis of electrostatic interactions, and the size and shape of the resulted clusters can be dictated by the templating anions. In addition, since the anion is an integral component in the silver clusters described, the physical properties of the clusters can be modulated by functional anions. The templating effects of simple inorganic anions and polyoxometales are shown in silver alkynyl clusters and silver thiolate clusters. Intercluster compounds are also described regarding the importance of anions in determining the packing of the ion pairs and making contribution to electron communications between the positive and negative counterparts. The role of the anions is threefold: (a) an anion is advantageous in stabilizing a cluster via balancing local positive charges of the metal cations; (b) an anion template could help control the size and shape of a cluster product; (c) an anion can be a key factor in influencing the function of a cluster through bringing in its intrinsic properties. Properties including electron communication, luminescent thermochromism, single-molecule magnet, and intercluster charge transfer associated with anion-directed silver clusters have been discussed. We intend to attract chemists' attention to the role that anions could play in determining the structures and properties of metal complexes, especially clusters. We hope that this Account will stimulate more efforts in exploiting new role of anions in various metal cluster systems. Anions can do much more than counterions for charge balance, and they should be considered in the design and synthesis of cluster-based functional materials.

The structure of deposited metal clusters generated by laser evaporation

NASA Astrophysics Data System (ADS)

Faust, P.; Brandstättner, M.; Ding, A.

1991-09-01

Metal clusters have been produced using a laser evaporation source. A Nd-YAG laser beam focused onto a solid silver rod was used to evaporate the material, which was then cooled to form clusters with the help of a pulsed high pressure He beam. TOF mass spectra of these clusters reveal a strong occurrence of small and medium sized clusters ( n<100). Clusters were also deposited onto grid supported thin layers of carbon-films which were investigated by transmission electron microscopy. Very high resolution pictures of these grids were used to analyze the size distribution and the structure of the deposited clusters. The diffraction pattern caused by crystalline structure of the clusters reveals 3-and 5-fold symmetries as well as fcc bulk structure. This can be explained in terms of icosahedron and cuboctahedron type clusters deposited on the surface of the carbon layer. There is strong evidence that part of these cluster geometries had already been formed before the depostion process. The non-linear dependence of the cluster size and the cluster density on the generating conditions is discussed. Therefore the samples were observed in HREM in the stable DEEKO 100 microscope of the Fritz-Haber-Institut operating at 100 KV with the spherical aberration c S =0.5 mm. The quality of the pictures was improved by using the conditions of minimum phase contrast hollow cone illumination. This procedure led to a minimum of phase contrast artefacts. Among the well-crystallized particles were a great amount of five- and three-fold symmetries, icosahedra and cuboctahedra respectively. The largest clusters with five- and three-fold symmetries have been found with diameters of 7 nm; the smallest particles displaying the same undistorted symmetries were of about 2 mm. Even smaller ones with strong distortions could be observed although their classification is difficult. The quality of the images was improved by applying Fourier filtering techniques.

Structure of the starch granule--a curved crystal.

PubMed

Larsson, K

1991-09-01

A structure model of the molecular arrangement in native starch proposed earlier is further considered, with special regard to the lateral packing of cluster units. The amylopectin molecules are radially distributed, with branches concentrated in clusters. Within each cluster the polyglucan chains form double helices which are hexagonally packed. The clusters form spherically concentric crystalline layers with amylose in an amorphous form acting as a space-filler. A translational mechanism for the change of helical direction at boundaries between clusters is proposed which can account for variations in the curvature of the concentric layers. The model is related to X-ray diffraction data and optical birefringence, considering dissembly at gelatinization. The structure is also discussed in relation to biosynthesis. Some aspects of gelatinization, such as the recent glass-transition approach, are then considered.

Distribution of Structural Weight of Wing Along the Span

NASA Technical Reports Server (NTRS)

Savelyev, V. V.

1946-01-01

In the present report the true weight distribution law of the wing structure along the span is investigated. It is shown that the triangular distribution and that based on the proportionality to the chords do not correspond to the actual weight distribution, On the basis of extensive data on wings of the CAHI type airplane formulas are obtained from which it is possible to determine the true diagram of the structural weight distribution along the span from a knowledge of only the geometrical dimensions of the wing. At the end of the paper data are presented showing how the structural weight is distributed between the straight center portion and the tapered portion as a function of their areas.

Hierarchical Dirichlet process model for gene expression clustering

PubMed Central

2013-01-01

Clustering is an important data processing tool for interpreting microarray data and genomic network inference. In this article, we propose a clustering algorithm based on the hierarchical Dirichlet processes (HDP). The HDP clustering introduces a hierarchical structure in the statistical model which captures the hierarchical features prevalent in biological data such as the gene express data. We develop a Gibbs sampling algorithm based on the Chinese restaurant metaphor for the HDP clustering. We apply the proposed HDP algorithm to both regulatory network segmentation and gene expression clustering. The HDP algorithm is shown to outperform several popular clustering algorithms by revealing the underlying hierarchical structure of the data. For the yeast cell cycle data, we compare the HDP result to the standard result and show that the HDP algorithm provides more information and reduces the unnecessary clustering fragments. PMID:23587447

CHARGING AND COAGULATION OF DUST IN PROTOPLANETARY PLASMA ENVIRONMENTS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Matthews, L. S.; Land, V.; Hyde, T. W., E-mail: lorin_matthews@baylor.edu

2012-01-01

Combining a particle-particle, particle-cluster, and cluster-cluster agglomeration model with an aggregate charging model, the coagulation and charging of dust particles in plasma environments relevant for protoplanetary disks have been investigated, including the effect of electron depletion in high dust density environments. The results show that charged aggregates tend to grow by adding small particles and clusters to larger particles and clusters, and that cluster-cluster aggregation is significantly more effective than particle-cluster aggregation. Comparisons of the grain structure show that with increasing aggregate charge the compactness factor, {phi}{sub {sigma}}, decreases and has a narrower distribution, indicating a fluffier structure. Neutral aggregatesmore » are more compact, with larger {phi}{sub {sigma}}, and exhibit a larger variation in fluffiness. Overall, increased aggregate charge leads to larger, fluffier, and more massive aggregates.« less

Theoretical studies on structural, magnetic, and spintronic characteristics of sandwiched Eu(n)COT(n+1) (n = 1-4) clusters.

PubMed

Zhang, Xiuyun; Ng, Man-Fai; Wang, Yanbiao; Wang, Jinlan; Yang, Shuo-Wang

2009-09-22

Europium (Eu)-cyclootetatrene (COT = C(8)H(8)) multidecker clusters (Eu(n)COT(n+1), n = 1-4) are studied by relativistic density functional theory calculations. These clusters are found to be thermodynamically stable with freely rotatable COT rings, and their total magnetic moments (MMs) increase linearly along with the number of Eu atoms. Each Eu atom contributes about 7 mu(B) to the cluster. Meanwhile, the internal COT rings have little MM contribution while the external COT rings have about 1 mu(B) MM aligned in opposite direction to that of the Eu atoms. The total MM of the Eu(n)COT(n+1) clusters can thus be generalized as 7n - 2 mu(B) where n is the number of Eu atoms. Besides, the ground states of these clusters are ferromagnetic and energetically competitive with the antiferromagnetic states, meaning that their spin states are very unstable, especially for larger clusters. More importantly, we uncover an interesting bonding characteristic of these clusters in which the interior ionic structure is capped by two hybrid covalent-ionic terminals. We suggest that such a characteristic makes the Eu(n)COT(n+1) clusters extremely stable. Finally, we reveal that for the positively charged clusters, the hybrid covalent-ionic terminals will tip further toward the interior part of the clusters to form deeper covalent-ionic caps. In contrast, the negatively charged clusters turn to pure ionic structures.

Algorithms and software used in selecting structure of machine-training cluster based on neurocomputers

NASA Astrophysics Data System (ADS)

Romanchuk, V. A.; Lukashenko, V. V.

2018-05-01

The technique of functioning of a control system by a computing cluster based on neurocomputers is proposed. Particular attention is paid to the method of choosing the structure of the computing cluster due to the fact that the existing methods are not effective because of a specialized hardware base - neurocomputers, which are highly parallel computer devices with an architecture different from the von Neumann architecture. A developed algorithm for choosing the computational structure of a cloud cluster is described, starting from the direction of data transfer in the flow control graph of the program and its adjacency matrix.

Theoretical prediction of novel ultrafine nanowires formed by Si12C12 cage-like clusters

NASA Astrophysics Data System (ADS)

Yong, Yongliang; Song, Bin; He, Pimo

2014-02-01

Using density functional theory calculations, we predict that novel SiC ultrafine nanowires can be produced via the coalescence of stable Si12C12 clusters. For the isolated Si12C12 clusters, we find that the cage-like structure with a distinct segregation between Si and C atoms is energetically more favourable than the fullerene-like structure with alternating Si-C bonds. Via the coalescence of Si12C12 clusters, three novel stable nanowires have been characterised. The band structure reveals that these nanowires are semiconductors with narrow gap, indicating that they may be used as infrared detectors and thermoelectrics.

Theoretical investigations on the d-p hybridized aromaticity, photoelectron spectroscopy and neutral salts of the LaX2- (X=Al, Ga, In) clusters.

PubMed

Chen, Jing; Yang, Huan; Wang, Jing; Cheng, Shi-Bo

2018-05-30

We present an extensive density functional theory (DFT) calculations on the geometrical and electronic structures of the triatomic LaX 2 - (X=Al, Ga, In) clusters. Various trail structures and spin states have been attempted to determine the lowest-energy geometries of these La-doped metal clusters. The ground states of all three clusters are calculated to possess the trigonal structures with the singlet multiplicities. The calculations on molecular orbitals (MOs) and nucleus-independent chemical shift (NICS) values have been performed to examine the aromatic characteristics of the LaX 2 - (X=Al, Ga, In) clusters. The present calculations disclose that all these metal clusters are doubly aromatic, namely d-p hybridized σ and π aromaticity resulting from the effective overlap between the 5d atomic orbital of the La atom and the p orbitals of the IIIA group elements. Theoretical vertical detachment energies (VDEs) were also calculated to simulate the photoelectron spectra (PES) of the clusters. In addition, by adding the alkali cations (Li + and Na + ) into the LaX 2 - (X=Al, Ga, In) clusters, the geometries and electronic structures of the corresponding neutral salts have also been investigated to gain more insights in the potential of using these aromatic anions as building blocks. Copyright © 2018 Elsevier B.V. All rights reserved.

Dark energy and the structure of the Coma cluster of galaxies

NASA Astrophysics Data System (ADS)

Chernin, A. D.; Bisnovatyi-Kogan, G. S.; Teerikorpi, P.; Valtonen, M. J.; Byrd, G. G.; Merafina, M.

2013-05-01

Context. We consider the Coma cluster of galaxies as a gravitationally bound physical system embedded in the perfectly uniform static dark energy background as implied by ΛCDM cosmology. Aims: We ask if the density of dark energy is high enough to affect the structure of a large and rich cluster of galaxies. Methods: We base our work on recent observational data on the Coma cluster, and apply our theory of local dynamical effects of dark energy, including the zero-gravity radius RZG of the local force field as the key parameter. Results: 1) Three masses are defined that characterize the structure of a regular cluster: the matter mass MM, the dark-energy effective mass MDE (<0), and the gravitating mass MG (=MM + MDE). 2) A new matter-density profile is suggested that reproduces the observational data well for the Coma cluster in the radius range from 1.4 Mpc to 14 Mpc and takes the dark energy background into account. 3) Using this profile, we calculate upper limits for the total size of the Coma cluster, R ≤ RZG ≈ 20 Mpc, and its total matter mass, MM ≲ MM(RZG) = 6.2 × 1015 M⊙. Conclusions: The dark energy antigravity affects the structure of the Coma cluster strongly at large radii R ≳ 14 Mpc and should be considered when its total mass is derived.

Wide field polarimetry around the Perseus cluster at 350 MHz

NASA Astrophysics Data System (ADS)

Brentjens, M. A.

2011-02-01

Aims: This paper investigates the fascinating diffuse polarization structures at 350 MHz that have previously been tentatively attributed to the Perseus cluster and, more specifically, tries to find out whether the structures are located at (or near) the Perseus cluster, or in the Milky Way. Methods: A wide field, eight point Westerbork Synthesis Radio Telescope mosaic of the area around the Perseus cluster was observed in full polarization. The frequency range was 324 to 378 MHz and the resolution of the polarization maps was 2' × 3'. The maps were processed using Faraday rotation measure synthesis to counter bandwidth depolarization. The RM-cube covers Faraday depths of -384 to +381 rad m-2 in steps of 3 rad m-2. Results: There is emission all over the field at Faraday depths between -50 and +100 rad m-2. All previously observed structures were detected. However, no compelling evidence was found supporting association of those structures with either the Perseus cluster or large scale structure formation gas flows in the Perseus-Pisces super cluster. On the contrary, one of the structures is clearly associated with a Galactic depolarization canal at 1.41 GHz. Another large structure in polarized intensity, as well as Faraday depth at a Faraday depth of +30 rad m-2, coincides with a dark object in WHAM Hα maps at a kinematic distance of 0.5 ± 0.5 kpc. All diffuse polarized emission at 350 MHz towards the Perseus cluster is most likely located within 1 kpc from the Sun. The layers that emit the polarized radiation are less than 40 pc/|B_∥| thick. Appendix is only available in electronic form at http://www.aanda.org

Finer parcellation reveals detailed correlational structure of resting-state fMRI signals.

PubMed

Dornas, João V; Braun, Jochen

2018-01-15

Even in resting state, the human brain generates functional signals (fMRI) with complex correlational structure. To simplify this structure, it is common to parcellate a standard brain into coarse chunks. Finer parcellations are considered less reproducible and informative, due to anatomical and functional variability of individual brains. Grouping signals with similar local correlation profiles, restricted to each anatomical region (Tzourio-Mazoyer et al., 2002), we divide a standard brain into 758 'functional clusters' averaging 1.7cm 3 gray matter volume ('MD758' parcellation). We compare 758 'spatial clusters' of similar size ('S758'). 'Functional clusters' are spatially contiguous and cluster quality (integration and segregation of temporal variance) is far superior to 'spatial clusters', comparable to multi-modal parcellations of half the resolution (Craddock et al., 2012; Glasser et al., 2016). Moreover, 'functional clusters' capture many long-range functional correlations, with O(10 5 ) reproducibly correlated cluster pairs in different anatomical regions. The pattern of functional correlations closely mirrors long-range anatomical connectivity established by fibre tracking. MD758 is comparable to coarser parcellations (Craddock et al., 2012; Glasser et al., 2016) in terms of cluster quality, correlational structure (54% relative mutual entropy vs 60% and 61%), and sparseness (35% significant pairwise correlations vs 36% and 44%). We describe and evaluate a simple path to finer functional parcellations of the human brain. Detailed correlational structure is surprisingly consistent between individuals, opening new possibilities for comparing functional correlations between cognitive conditions, states of health, or pharmacological interventions. Copyright © 2017 The Author(s). Published by Elsevier B.V. All rights reserved.

Resemblance profiles as clustering decision criteria: Estimating statistical power, error, and correspondence for a hypothesis test for multivariate structure.

PubMed

Kilborn, Joshua P; Jones, David L; Peebles, Ernst B; Naar, David F

2017-04-01

Clustering data continues to be a highly active area of data analysis, and resemblance profiles are being incorporated into ecological methodologies as a hypothesis testing-based approach to clustering multivariate data. However, these new clustering techniques have not been rigorously tested to determine the performance variability based on the algorithm's assumptions or any underlying data structures. Here, we use simulation studies to estimate the statistical error rates for the hypothesis test for multivariate structure based on dissimilarity profiles (DISPROF). We concurrently tested a widely used algorithm that employs the unweighted pair group method with arithmetic mean (UPGMA) to estimate the proficiency of clustering with DISPROF as a decision criterion. We simulated unstructured multivariate data from different probability distributions with increasing numbers of objects and descriptors, and grouped data with increasing overlap, overdispersion for ecological data, and correlation among descriptors within groups. Using simulated data, we measured the resolution and correspondence of clustering solutions achieved by DISPROF with UPGMA against the reference grouping partitions used to simulate the structured test datasets. Our results highlight the dynamic interactions between dataset dimensionality, group overlap, and the properties of the descriptors within a group (i.e., overdispersion or correlation structure) that are relevant to resemblance profiles as a clustering criterion for multivariate data. These methods are particularly useful for multivariate ecological datasets that benefit from distance-based statistical analyses. We propose guidelines for using DISPROF as a clustering decision tool that will help future users avoid potential pitfalls during the application of methods and the interpretation of results.

LARGE-SCALE FILAMENTARY STRUCTURES AROUND THE VIRGO CLUSTER REVISITED

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kim, Suk; Rey, Soo-Chang; Lee, Youngdae

2016-12-20

We revisit the filamentary structures of galaxies around the Virgo cluster, exploiting a larger data set, based on the HyperLeda database, than previous studies. In particular, this includes a large number of low-luminosity galaxies, resulting in better sampled individual structures. We confirm seven known structures in the distance range 4  h {sup −1} Mpc < SGY < 16  h {sup −1} Mpc, now identified as filaments, where SGY is the axis of the supergalactic coordinate system roughly along the line of sight. The Hubble diagram of the filament galaxies suggests they are infalling toward the main body of the Virgo cluster. We proposemore » that the collinear distribution of giant elliptical galaxies along the fundamental axis of the Virgo cluster is smoothly connected to two of these filaments (Leo II A and B). Behind the Virgo cluster (16  h {sup −1} Mpc < SGY < 27  h {sup −1} Mpc), we also identify a new filament elongated toward the NGC 5353/4 group (“NGC 5353/4 filament”) and confirm a sheet that includes galaxies from the W and M clouds of the Virgo cluster (“W–M sheet”). In the Hubble diagram, the NGC 5353/4 filament galaxies show infall toward the NGC 5353/4 group, whereas the W–M sheet galaxies do not show hints of gravitational influence from the Virgo cluster. The filamentary structures identified can now be used to better understand the generic role of filaments in the build-up of galaxy clusters at z  ≈ 0.« less

Tetrahedral 4 α and 12C+α cluster structures in 16O

NASA Astrophysics Data System (ADS)

Kanada-En'yo, Yoshiko

2017-09-01

I have investigated structures of the ground and excited states of 16O with the method of variation after spin-parity projection in the antisymmetrized molecular dynamics model combined with the generator coordinate method of 12C+α cluster. The calculation reasonably reproduces the experimental energy spectra; E 2 , E 3 , E 4 , and I S 1 transitions; and α -decay properties. The formation of 4 α clusters has been confirmed from nucleon degrees of freedom in the AMD model without assuming the existence of any clusters. They form "tetrahedral" 4 α - and 12C+α cluster structures. The 12C+α structure constructs the Kπ=0+ band consisting of the 02+, 21+, and 41+ states and the Kπ=0- band of the 12-, 32-, and 51- states. The 01+, 31-, and 42+ states are assigned to the ground band constructed from the tetrahedral 4 α structure. The 01+ and 31- are approximately interpreted as Td band members with the ideal tetrahedral configuration. The ground-state 4 α correlation plays an important role in the enhancement of the E 3 transition strength to the 31-. The 42+ state is not the ideal Td member but constructed from a distorted tetrahedral 4 α structure. Moreover, significant state mixing of the tetrahedral 4 α and 12C+α cluster structures occurs between 41+ and 42+ states, indicating that the Td configuration of 4 α is rather fragile at Jπ=4+ .

Implications of hydrogen/halogen-bond in the stabilization of confined water and anion-water clusters by a cationic receptor

NASA Astrophysics Data System (ADS)

Hoque, Md. Najbul; Das, Gopal

2016-03-01

Anion complexation of benzene capped flexible tripodal receptor and solid state stabilization of discrete hybrid anion-water or infinite water clusters by various supramolecular interactions are reported here. The crystal structure of the receptor in protonated states shows all the three arms projected in one direction. We structurally demonstrate discrete fluoride-water cluster [F2-H2O]2- and square shaped chloride-water cluster [Cl2-(H2O)2]2- inside the cationic channel of the receptor. Structural analysis also reveals that these clusters are stabilized inside the channel through active participation of N/C/Ow‧H⋯Ow, N/C/Ow‧H⋯X- (X- = F-, Cl- and I-) H-bonds and electrostatic interactions. Moreover, C-H⋯π and π⋯π types weak intermolecular interactions appear to play crucial role in supramolecular assembly of receptor. Additionally, on treatment with hydroiodic acid (HI) L resulted zwitterionic iodide complex. Crystal structure reveals the presence of S···I halogen bonded dimer, I2···I halogen bond, 1D infinite water chain and neutral iodine molecules. It is comprehensible that ligand basal structure (benzene capped and N-bridge head in two tripodal) play crucial roles in the formation of diverse halide-water cluster. All structures were well examined by different techniques such as NMR, IR, TGA, DSC, PXRD and XRD.

Characterising large-scale structure with the REFLEX II cluster survey

NASA Astrophysics Data System (ADS)

Chon, Gayoung

2016-10-01

We study the large-scale structure with superclusters from the REFLEX X-ray cluster survey together with cosmological N-body simulations. It is important to construct superclusters with criteria such that they are homogeneous in their properties. We lay out our theoretical concept considering future evolution of superclusters in their definition, and show that the X-ray luminosity and halo mass functions of clusters in superclusters are found to be top-heavy, different from those of clusters in the field. We also show a promising aspect of using superclusters to study the local cluster bias and mass scaling relation with simulations.

Structure, reactivity and electronic properties of Mn doped Ni13 clusters

NASA Astrophysics Data System (ADS)

Banerjee, Radhashyam; Datta, Soumendu; Mookerjee, Abhijit

2013-06-01

In this work we have studied the structural and magnetic properties of Ni13 cluster mono- and bi-doped with Mn atoms. We have noted their tendency of being reactive toward the H2 molecule. We have found unusually enhanced stability in the mono-doped cluster (i.e. of the Ni12Mn) and the diminished stability of the corresponding chemisorbed cluster, Ni12MnH2. Our analysis of the stability and HOMO-LUMO gap explains this unusual behavior. Interestingly, we have also seen the quenching in the net magnetic moment upon H2 absorption in the doped NiMnm alloy clusters. This has been reported earlier for smaller Nin clusters [1].

Multifractal Approach to Time Clustering of Earthquakes. Application to Mt. Vesuvio Seismicity

NASA Astrophysics Data System (ADS)

Codano, C.; Alonzo, M. L.; Vilardo, G.

The clustering structure of the Vesuvian earthquakes occurring is investigated by means of statistical tools: the inter-event time distribution, the running mean and the multifractal analysis. The first cannot clearly distinguish between a Poissonian process and a clustered one due to the difficulties of clearly distinguishing between an exponential distribution and a power law one. The running mean test reveals the clustering of the earthquakes, but looses information about the structure of the distribution at global scales. The multifractal approach can enlighten the clustering at small scales, while the global behaviour remains Poissonian. Subsequently the clustering of the events is interpreted in terms of diffusive processes of the stress in the earth crust.

First principles study of neutral and anionic (medium-size) aluminum nitride clusters: AlnNn, n=7-16.

PubMed

Costales, Aurora; Blanco, M A; Francisco, E; Pendas, A Martín; Pandey, Ravindra

2006-03-09

We report the results of a theoretical study of AlnNn (n=7-16) clusters that is based on density functional theory. We will focus on the evolution of structural and electronic properties with the cluster size in the stoichiometric AlN clusters considered. The results reveal that the structural and electronic properties tend to evolve toward their respective bulk limits. The rate of evolution is, however, slow due to the hollow globular shape exhibited by the clusters, which introduces large surface effects that dominate the properties studied. We will also discuss the changes induced upon addition of an extra electron to the respective neutral clusters.

Dispersed metal cluster catalysts by design. Synthesis, characterization, structure, and performance

DOE Office of Scientific and Technical Information (OSTI.GOV)

Arslan, Ilke; Dixon, David A.; Gates, Bruce C.

2015-09-30

To understand the class of metal cluster catalysts better and to lay a foundation for the prediction of properties leading to improved catalysts, we have synthesized metal catalysts with well-defined structures and varied the cluster structures and compositions systematically—including the ligands bonded to the metals. These ligands include supports and bulky organics that are being tuned to control both the electron transfer to or from the metal and the accessibility of reactants to influence catalytic properties. We have developed novel syntheses to prepare these well-defined catalysts with atomic-scale control the environment by choice and placement of ligands and applied state-of-themore » art spectroscopic, microscopic, and computational methods to determine their structures, reactivities, and catalytic properties. The ligands range from nearly flat MgO surfaces to enveloping zeolites to bulky calixarenes to provide controlled coverages of the metal clusters, while also enforcing unprecedented degrees of coordinative unsaturation at the metal site—thereby facilitating bonding and catalysis events at exposed metal atoms. With this wide range of ligand properties and our arsenal of characterization tools, we worked to achieve a deep, fundamental understanding of how to synthesize robust supported and ligand-modified metal clusters with controlled catalytic properties, thereby bridging the gap between active site structure and function in unsupported and supported metal catalysts. We used methods of organometallic and inorganic chemistry combined with surface chemistry for the precise synthesis of metal clusters and nanoparticles, characterizing them at various stages of preparation and under various conditions (including catalytic reaction conditions) and determining their structures and reactivities and how their catalytic properties depend on their compositions and structures. Key characterization methods included IR, NMR, and EXAFS spectroscopies to identify ligands on the metals and their reactions; EXAFS spectroscopy and high-resolution STEM to determine cluster framework structures and changes resulting from reactant treatment and locations of metal atoms on support surfaces; X-ray diffraction crystallography to determine full structures of cluster-ligand combinations in the absence of a support, and TEM with tomographic methods to observe individual metal atoms and determine three-dimensional structures of catalysts. Electronic structure calculations were used to verify and interpret spectra and extend the understanding of reactivity beyond what is measurable experimentally.« less

Coulomb double helical structure

NASA Astrophysics Data System (ADS)

Kamimura, Tetsuo; Ishihara, Osamu

2012-01-01

Structures of Coulomb clusters formed by dust particles in a plasma are studied by numerical simulation. Our study reveals the presence of various types of self-organized structures of a cluster confined in a prolate spheroidal electrostatic potential. The stable configurations depend on a prolateness parameter for the confining potential as well as on the number of dust particles in a cluster. One-dimensional string, two-dimensional zigzag structure and three-dimensional double helical structure are found as a result of the transition controlled by the prolateness parameter. The formation of stable double helical structures resulted from the transition associated with the instability of angular perturbations on double strings. Analytical perturbation study supports the findings of numerical simulations.

The stabilization mechanism of titanium cluster

NASA Astrophysics Data System (ADS)

Sun, Houqian; Ren, Yun; Hao, Yuhua; Wu, Zhaofeng; Xu, Ning

2015-05-01

A systematic and comparative theoretical study on the stabilization mechanism of titanium cluster has been performed by selecting the clusters Tin (n=3, 4, 5, 7, 13, 15 and 19) as representatives in the framework of density-functional theory. For small clusters Tin (n=3, 4 and 5), the binding energy gain due to spin polarization is substantially larger than that due to structural distortion. For medium clusters Ti13 and Ti15, both have about the same contribution. For Tin (n=4, 5, 13 and 15), when the undistorted high symmetric structure with spin-polarization is changed into the lowest energy structure, the energy level spelling due to distortion fails to reverse the level order of occupied and unoccupied molecular orbital (MO) of two type spin states, the spin configuration remains unchanged. In spin restricted and undistorted high symmetric structure, d orbitals participate in the hybridization in MOs, usually by way of a less distorted manner, and weak bonds are formed. In contrast, d orbitals take part in the formation of MOs in the ground state structure, usually in a distorted manner, and strong covalent metallic bonds are formed.

A Preliminary Study of the Effects of Within-Group Covariance Structure on Recovery in Cluster Analysis. Research Report RR-94-46.

ERIC Educational Resources Information Center

Donoghue, John R.

Monte Carlo studies investigated effects of within-group covariance structure on subgroup recovery by several widely used hierarchical clustering methods. In Study 1, subgroup size, within-group correlation, within-group variance, and distance between subgroup centroids were manipulated. All clustering methods were strongly affected by…