Effect of the size-selective silver clusters on lithium peroxide morphology in lithium–oxygen batteries

DOE PAGES

Lu, Jun; Cheng, Lei; Lau, Kah Chun; ...

2014-09-12

Lithium–oxygen batteries have the potential needed for long-range electric vehicles, but the charge and discharge chemistries are complex and not well understood. The active sites on cathode surfaces and their role in electrochemical reactions in aprotic lithium–oxygen cells are difficult to ascertain because the exact nature of the sites is unknown. In this paper, we report the deposition of subnanometre silver clusters of exact size and number of atoms on passivated carbon to study the discharge process in lithium–oxygen cells. The results reveal dramatically different morphologies of the electrochemically grown lithium peroxide dependent on the size of the clusters. Thismore » dependence is found to be due to the influence of the cluster size on the formation mechanism, which also affects the charge process. Finally, the results of this study suggest that precise control of subnanometre surface structure on cathodes can be used as a means to improve the performance of lithium–oxygen cells.« less

Molecular-orbital models for the catalytic activity and selectivity of coordinatively unsaturated platinum surfaces and complexes

NASA Astrophysics Data System (ADS)

Balazs, A. C.; Johnson, K. H.

1982-01-01

Electronic structures have been calculated for 5-, 6-, and 10-atom Pt clusters, as well as for a Pt(PH 3) 4 coordination complex, using the self-consistent-field X-alpha scattered-wave (SCF-Xα-SW) molecular-orbital technique. The 10-atom cluster models the local geometry of a flat, unreconstructed Pt(100) surface, while the 5- and 6-atom clusters show features of a stepped Pt surface. Pt(PH 3) 4 resembles the chemically similar homogeneous catalyst Pt(PPh 3) 4. Common to all these coordinatively unsaturated complexes are orbitals lying near or coinciding with the highest occupied molecular orbital ("Fermi level") which show pronounced d lobes pointing directly into the vacuum. Under the hypothesis that these molecular orbitals are mainly responsible for the chemical activities of the above species, one can account for the relative similarities and differences in catalytic activity and selectivity displayed by unreconstructed Pt(100) surfaces, stepped Pt surfaces or particles, and isolated Pt(PPh 3) 4 coordination complexes. The relevance of these findings to catalyst-support interactions is also discussed. Finally, relativistic corrections to the electronic structures are calculated and their implications on catalytic properties discussed.

DFT Studies of Adsorption of Cu7-atom Nanoclusters on TiO2 Surfaces and Application to Methanol Steam Reforming Reactions

NASA Astrophysics Data System (ADS)

Taft, Michael J., Sr.

Alcohol conversion to hydrogen, via steam reforming, is an alternative energy process that is promising for the future of clean energy economies. With advancements in fuel cell technologies, on-board hydrogen reforming could leverage already existing automotive designs and fuel infrastructure. The design of catalytic materials with tunable properties requires a level of insight that has yet to be achieved experimentally. The central objective of this project is to develop a working model of metal-oxide surface mediated copper clusters, since such catalytic beds have a wide-range of applications. More specifically, we investigate the catalytic framework of this process with theoretical models of the active metal (Cu) and metal­oxide support (TiO2). We employ a Density Functional Theory (DFT)-Generalized Gradient Approximation (GGA) approach for the quantum level electronic structure calculations of Cu, TiO2 and CH3OH. Additionally, we have generated anatase (A(001), A(101)) and rutile (R(100), R(110)) surface morphologies and 7­atom copper cluster complexes with those planes. To examine the possible influence of TiO2 on the adsorption properties of our active metal, Cu7, we have carried out adsorption studies with CH3OH. Our final data and observations predict that the Cu7 cluster adopts a symmetric pentagonal bipyramidal geometry with D5h symmetry. We find that the anatase morphology has a greater overall stability than rutile. The adsorption strength of the Cu7 cluster has been predicted in this study to be according to the following order: A(001) > A(101)> R(110). Indeed, the R(100) surface appears to be an unfavorable surface for metal cluster binding. Our data indicates that copper cluster stabilization on the metal-oxide surface depends on the nature of the crystal face. Again, we studied the adsorption properties of methanol on nascent Cu7 cluster, Cu7-TiO 2 complex and on pure TiO2-surface in A(001) polymorphic form. The calculations revealed that methanol adsorbs more efficiently on TiO2-bound copper clusters than either the copper cluster alone or the surface of TiO2. Additionally, we find that the metal-oxide support plays a significant role in stabilizing the catalytic reactions of CH3OH adsorption. Here, we have shown that TiO2 clearly enhances the catalytic properties of copper clusters.

Automated detection of very Low Surface Brightness galaxies in the Virgo Cluster

NASA Astrophysics Data System (ADS)

Prole, D. J.; Davies, J. I.; Keenan, O. C.; Davies, L. J. M.

2018-04-01

We report the automatic detection of a new sample of very low surface brightness (LSB) galaxies, likely members of the Virgo cluster. We introduce our new software, DeepScan, that has been designed specifically to detect extended LSB features automatically using the DBSCAN algorithm. We demonstrate the technique by applying it over a 5 degree2 portion of the Next-Generation Virgo Survey (NGVS) data to reveal 53 low surface brightness galaxies that are candidate cluster members based on their sizes and colours. 30 of these sources are new detections despite the region being searched specifically for LSB galaxies previously. Our final sample contains galaxies with 26.0 ≤ ⟨μe⟩ ≤ 28.5 and 19 ≤ mg ≤ 21, making them some of the faintest known in Virgo. The majority of them have colours consistent with the red sequence, and have a mean stellar mass of 106.3 ± 0.5M⊙ assuming cluster membership. After using ProFit to fit Sérsic profiles to our detections, none of the new sources have effective radii larger than 1.5 Kpc and do not meet the criteria for ultra-diffuse galaxy (UDG) classification, so we classify them as ultra-faint dwarfs.

Size-selective reactivity of subnanometer Ag 4 and Ag 16 clusters on a TiO 2 surface

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

Chen, Po-Tuan; Tyo, Eric C.; Hayashi, Michitoshi

Size-selected Ag 4 and Ag 16 clusters on a titania surface have been studied for their potential in CO oxidation using theoretical calculations and X-ray absorption near edge spectroscopy. The first peak at the measured Ag K-edge of Ag 16@TiO 2 is more prominent in air than in carbon monoxide environment, but no variation was found between the spectra of Ag 4@TiO 2 in air and in carbon monoxide environments. Density functional theory calculations show a preference for molecular oxygen adsorption for Ag 4@TiO 2 and that for a dissociative one on Ag 16@TiO 2, while carbon monoxide reactions withmore » adsorbed oxygen reduced the Ag 16@TiO 2 cluster. The dissociated oxygen atoms increased the oxidation state of Ag 16 cluster and resulted in the prominent first peak in Ag K-edge spectrum in quasi-particle theory calculations, with the subsequent carbon monoxide oxidation reversing the character of Ag K-edge spectrum associated with the reduction of the cluster. Finally, the results provide insight into the size selectivity of supported subnanometer silver clusters in their interactions with oxygen and carbon monoxide, with implications on the cluster catalytic properties in oxidative reactions.« less

Size-selective reactivity of subnanometer Ag 4 and Ag 16 clusters on a TiO 2 surface

DOE PAGES

Chen, Po-Tuan; Tyo, Eric C.; Hayashi, Michitoshi; ...

2017-03-08

Size-selected Ag 4 and Ag 16 clusters on a titania surface have been studied for their potential in CO oxidation using theoretical calculations and X-ray absorption near edge spectroscopy. The first peak at the measured Ag K-edge of Ag 16@TiO 2 is more prominent in air than in carbon monoxide environment, but no variation was found between the spectra of Ag 4@TiO 2 in air and in carbon monoxide environments. Density functional theory calculations show a preference for molecular oxygen adsorption for Ag 4@TiO 2 and that for a dissociative one on Ag 16@TiO 2, while carbon monoxide reactions withmore » adsorbed oxygen reduced the Ag 16@TiO 2 cluster. The dissociated oxygen atoms increased the oxidation state of Ag 16 cluster and resulted in the prominent first peak in Ag K-edge spectrum in quasi-particle theory calculations, with the subsequent carbon monoxide oxidation reversing the character of Ag K-edge spectrum associated with the reduction of the cluster. Finally, the results provide insight into the size selectivity of supported subnanometer silver clusters in their interactions with oxygen and carbon monoxide, with implications on the cluster catalytic properties in oxidative reactions.« less

Geomorphological analysis of boulders and polygons on Martian periglacial patterned ground terrains

NASA Astrophysics Data System (ADS)

Orloff, Travis C.

Images from the High Resolution Imaging Science Experiment Camera onboard the Mars Reconnaisance Orbiter show the surface in higher detail than previously capable. I look at a landscape on Mars called permafrost patterned ground which covers ˜10 million square kilometers of the surface at high latitudes (>50°). Using the new high resolution images available we objectively characterize permafrost patterned ground terrains as an alternative to observational surveys which while detailed suffer from subjective bias. I take two dimensional Fourier transforms of individual images of Martian permafrost patterned ground to find the scale most representative of the terrain. This scale acts as a proxy for the size of the polygons themselves. Then I look at the distribution of spectral scales in the northern hemisphere between 50-70° and find correlations to previous studies and with the extent of ground ice in the surface. The high resolution images also show boulders clustering with respect to the underlying pattern. I make the first detailed observations of these clustered boulders and use crater counting to place constraints on the time it takes for boulders to cluster. Finally, I present a potential mechanism for the process that clusters the boulders that takes the specifics of the Martian environment to account. Boulders lying on the surface get trapped in seasonal CO2 frost while ice in the near surface contracts in the winter. The CO2 frost sublimates in spring/summer allowing the boulders to move when the near surface ice expands in summer. Repeated iterations lead to boulders that cluster in the polygon edges. Using a thermal model of the subsurface with Mars conditions and an elastic model of a polygon I show boulders could move as much as ˜0.1mm per year in the present day.

Surface Raman Spectroscopy for Evaluation of Conformal Wafer Level Union Architectures

DTIC Science & Technology

1990-05-01

require that it be returned. Final Report for Expert Science-Task-A-9-1911 Order #18 by J. Chaiken One goal was to produce ultrafine particles which could...that we have synthesized thin films of nonstoichiometric tungsten oxides by a unique photochemical/physical mechanism involving ultrafine particles /clusters...appropriate data base is underway. In this Final Report we first present a section dealing with the fabrication of the metal-metal oxide ultrafine

Exhaustive comparison and classification of ligand-binding surfaces in proteins

PubMed Central

Murakami, Yoichi; Kinoshita, Kengo; Kinjo, Akira R; Nakamura, Haruki

2013-01-01

Many proteins function by interacting with other small molecules (ligands). Identification of ligand-binding sites (LBS) in proteins can therefore help to infer their molecular functions. A comprehensive comparison among local structures of LBSs was previously performed, in order to understand their relationships and to classify their structural motifs. However, similar exhaustive comparison among local surfaces of LBSs (patches) has never been performed, due to computational complexity. To enhance our understanding of LBSs, it is worth performing such comparisons among patches and classifying them based on similarities of their surface configurations and electrostatic potentials. In this study, we first developed a rapid method to compare two patches. We then clustered patches corresponding to the same PDB chemical component identifier for a ligand, and selected a representative patch from each cluster. We subsequently exhaustively as compared the representative patches and clustered them using similarity score, PatSim. Finally, the resultant PatSim scores were compared with similarities of atomic structures of the LBSs and those of the ligand-binding protein sequences and functions. Consequently, we classified the patches into ∼2000 well-characterized clusters. We found that about 63% of these clusters are used in identical protein folds, although about 25% of the clusters are conserved in distantly related proteins and even in proteins with cross-fold similarity. Furthermore, we showed that patches with higher PatSim score have potential to be involved in similar biological processes. PMID:23934772

Thiol surface complexation on growing CdS clusters

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

Swayambunathan, V.; Hayes, D.; Schmidt, K.H.

1990-05-09

The growth of small CdS colloidal particles has been initiated by pulse radiolytic release of sulfide from thiol (3-mercapto-1,2-propanediol, RSH) in the presence of Cd{sup 2+} ions. The kinetics and stoichiometry of the ensuring reactions were followed by conductivity, absorption spectroscopy, and light-scattering techniques. The final CdS product has been identified by electron diffraction. The formation of Cd-thiolate complexes at the surface of the particles is indicated by conductivity and by energy dispersive analysis of X-ray (EDAX) results. The rate of formation of CdS clusters is strongly pH dependent due to the pH effect on the stability of Dd{sup 2+}/HS{supmore » {minus}} complexes. At low pHs (4.0-5.3) the growth mechanism is proposed to be primarily a cluster-molecule process. At this pH range Cd{sup 2+} ions at the CdS particle surface complex with thiolate ions stronger than in the bulk of the solution. The size control of the particles by thiols is proposed to result from a competition of thiolate ions with HS{sup {minus}} ions for cadmium ions at the surface of the growing particles.« less

Elucidating the Role of Many-Body Forces in Liquid Water. I. Simulations of Water Clusters on the VRT (ASP-W) Potential Surfaces

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

Goldman, N; Saykally, R J

We test the new VRT(ASP-W)II and VRT(ASP-W)III potentials by employing Diffusion Quantum Monte Carlo simulations to calculate the vibrational ground-state properties of water clusters. These potentials are fits of the highly detailed ASP-W ab initio potential to (D{sub 2}O){sub 2} microwave and far-IR data, and along with the SAPT5s potentials, are the most accurate water dimer potential surfaces in the literature. The results from VRT(ASP-W)II and III are compare to those from the original ASP-W potential, the SAPT5s family of potentials, and several bulk water potentials. Only VRT(ASP-W)II and the spectroscopically ''tuned'' SAPT5st (with N-body induction included) accurately reproduce themore » vibrational ground-state structures of water clusters up to the hexamer. Finally, the importance of many-body induction and three-body dispension are examined, and it is shown that the latter can have significant effects on water cluster properties despite its small magnitude.« less

Clustering and propulsion of isotropic catalytic swimmers

NASA Astrophysics Data System (ADS)

Varma, Akhil; Montenegro-Johnson, Thomas D.; Michelin, Sebastien

2017-11-01

Catalytic micro-swimmers such as phoretic particles use local gradients in solute concentration for propulsion. An isolated isotropic phoretic particle generates a uniform concentration field on its surface and hence cannot propel on its own. Symmetry of this field is broken by the presence of at least another similar particle in the system, which leads to phoretic attraction or repulsion. Phoretic attraction drives the clustering of identical homogeneous particles into stable clusters of various configurations which may self-propel or rotate due to their geometric asymmetry. Using full numerical simulations and analytic approximations based on pairwise interactions of the particles, we study the cluster formation and its impact on the statistics of the propulsion properties. We finally analyze the effect of background noise on the results. European Research Council (Grant Agreement 714027).

Recombination-enhanced surface expansion of clusters in intense soft x-ray laser pulses

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

Rupp, Daniela; Flückiger, Leonie; Adolph, Marcus

Here, we studied the nanoplasma formation and explosion dynamics of single large xenon clusters in ultrashort, intense x-ray free-electron laser pulses via ion spectroscopy. The simultaneous measurement of single-shot diffraction images enabled a single-cluster analysis that is free from any averaging over the cluster size and laser intensity distributions. The measured charge state-resolved ion energy spectra show narrow distributions with peak positions that scale linearly with final ion charge state. These two distinct signatures are attributed to highly efficient recombination that eventually leads to the dominant formation of neutral atoms in the cluster. The measured mean ion energies exceed themore » value expected without recombination by more than an order of magnitude, indicating that the energy release resulting from electron-ion recombination constitutes a previously unnoticed nanoplasma heating process. This conclusion is supported by results from semiclassical molecular dynamics simulations.« less

Recombination-enhanced surface expansion of clusters in intense soft x-ray laser pulses

DOE PAGES

Rupp, Daniela; Flückiger, Leonie; Adolph, Marcus; ...

2016-10-07

Here, we studied the nanoplasma formation and explosion dynamics of single large xenon clusters in ultrashort, intense x-ray free-electron laser pulses via ion spectroscopy. The simultaneous measurement of single-shot diffraction images enabled a single-cluster analysis that is free from any averaging over the cluster size and laser intensity distributions. The measured charge state-resolved ion energy spectra show narrow distributions with peak positions that scale linearly with final ion charge state. These two distinct signatures are attributed to highly efficient recombination that eventually leads to the dominant formation of neutral atoms in the cluster. The measured mean ion energies exceed themore » value expected without recombination by more than an order of magnitude, indicating that the energy release resulting from electron-ion recombination constitutes a previously unnoticed nanoplasma heating process. This conclusion is supported by results from semiclassical molecular dynamics simulations.« less

THE SPITZER SPACE TELESCOPE SURVEY OF THE ORION A AND B MOLECULAR CLOUDS. II. THE SPATIAL DISTRIBUTION AND DEMOGRAPHICS OF DUSTY YOUNG STELLAR OBJECTS

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

Megeath, S. T.; Kryukova, E.; Gutermuth, R.

2016-01-15

We analyze the spatial distribution of dusty young stellar objects (YSOs) identified in the Spitzer Survey of the Orion Molecular clouds, augmenting these data with Chandra X-ray observations to correct for incompleteness in dense clustered regions. We also devise a scheme to correct for spatially varying incompleteness when X-ray data are not available. The local surface densities of the YSOs range from 1 pc{sup −2} to over 10,000 pc{sup −2}, with protostars tending to be in higher density regions. This range of densities is similar to other surveyed molecular clouds with clusters, but broader than clouds without clusters. By identifyingmore » clusters and groups as continuous regions with surface densities ≥10 pc{sup −2}, we find that 59% of the YSOs are in the largest cluster, the Orion Nebula Cluster (ONC), while 13% of the YSOs are found in a distributed population. A lower fraction of protostars in the distributed population is evidence that it is somewhat older than the groups and clusters. An examination of the structural properties of the clusters and groups shows that the peak surface densities of the clusters increase approximately linearly with the number of members. Furthermore, all clusters with more than 70 members exhibit asymmetric and/or highly elongated structures. The ONC becomes azimuthally symmetric in the inner 0.1 pc, suggesting that the cluster is only ∼2 Myr in age. We find that the star formation efficiency (SFE) of the Orion B cloud is unusually low, and that the SFEs of individual groups and clusters are an order of magnitude higher than those of the clouds. Finally, we discuss the relationship between the young low mass stars in the Orion clouds and the Orion OB 1 association, and we determine upper limits to the fraction of disks that may be affected by UV radiation from OB stars or dynamical interactions in dense, clustered regions.« less

NANO-SCALE METAL OXIDE PARTICLES/CLUSTERS AS CHEMICAL REAGENTS: SYNTHESIS AND PROPERTIES OF ULTRA-HIGH SURFACE AREA MAGNESIUM OXIDE. (R825549C015)

EPA Science Inventory

The perspectives, information and conclusions conveyed in research project abstracts, progress reports, final reports, journal abstracts and journal publications convey the viewpoints of the principal investigator and may not represent the views and policies of ORD and EPA. Concl...

A theoretical study of the reaction of Ti+ with ethane

NASA Astrophysics Data System (ADS)

Moc, Jerzy; Fedorov, Dmitri G.; Gordon, Mark S.

2000-06-01

The doublet and quartet potential energy surfaces for the Ti++C2H6→TiC2H4++H2 and Ti++C2H6→TiCH2++CH4 reactions are studied using density functional theory (DFT) with the B3LYP functional and ab initio coupled cluster CCSD(T) methods with high quality basis sets. Structures have been optimized at the DFT level and the minima connected to each transition state (TS) by following the intrinsic reaction coordinate (IRC). Relative energies are calculated both at the DFT and coupled-cluster levels of theory. The relevant parts of the potential energy surface, especially key transition states, are also studied using multireference wave functions with the final energetics obtained with multireference second-order perturbation theory.

Flow-driven Assembly of Microcapsule Towers

NASA Astrophysics Data System (ADS)

Shum, Henry; Balazs, Anna

2016-11-01

Large populations of the slime mold, Dictyostelium discoideum, are able to aggregate over a surface and collectively form a long, vertical stalk. Inspired by this biological behavior, we develop a synthetic mechanism for assembling tower-like structures using microcapsules as the building blocks. We accomplish this in simulations by generating a fluid flow field that draws microcapsules together along a surface and lifts them up at a central point. We considered a fluid flow generated by the local release of a chemical species from a patch on the surface. The concentration gradient of the diffusing chemical species causes radial diffusioosmotic flow along the solid surface toward the patch. Adhesive interactions keep the microcapsules attached to the surface as they are drawn together above the patch. To build a tower-like structure, some of the microcapsules must detach from the surface but remain attached to the rest of the cluster. The upward directed fluid flow above the patch then draws out the cluster into a tower shape. The final morphology of the aggregate structure depends on the flow field, the adhesive capsule-capsule and capsule-surface interaction strengths, and the sedimentation force on the capsules. Tuning these factors changes the structures that are produced.

EarthShape: A Strategy for Investigating the Role of Biota on Surface Processes

NASA Astrophysics Data System (ADS)

Übernickel, Kirstin; Ehlers, Todd Alan; von Blanckenburg, Friedhelm; Paulino, Leandro

2017-04-01

EarthShape - "Earth surface shaping by biota" is a 6-year priority research program funded by the German science foundation (DFG-SPP 1803) that performs soil- and landscape-scale critical zone research at 4 locations along a climate gradient in Chile, South America. The program is in its first year and involves an interdisciplinary collaboration between geologists, geomorphologists, ecologists, soil scientists, microbiologists, geophysicists, geochemists, hydrogeologists and climatologists including 18 German and 8 Chilean institutions. EarthShape is composed of 4 research clusters representing the process chain from weathering of substrate to deposition of eroded material. Cluster 1 explores micro-biota as the "weathering engine". Investigations in this cluster quantify different mechanisms of biogenic weathering whereby plants, fungi, and bacteria interact with rock in the production of soil. Cluster 2 explores bio-mediated redistribution of material within the weathering zone. Studies in this cluster focus on soil catenas along hill slope profiles to investigate the modification of matter along its transport path. Cluster 3 explores biotic modulation of erosion and sediment routing at the catchment scale. Investigations in this cluster explore the effects of vegetation cover on solute and sediment transport from hill slopes to the channel network. Cluster 4 explores the depositional legacy of coupled biogenic and Earth surface systems. This cluster investigates records of vegetation-land surface interactions in different depositional settings. A final component of EarthShape lies in the integration of results from these 4 clusters using numerical models to bridging between the diverse times scales used by different disciplines. The Chilean Coastal Cordillera between 25° and 40°S was selected to carry out this research because its north-south orientation captures a large ecological and climate gradient. This gradient ranges from hyper-arid (Atacama desert) to temperate to humid conditions without a dry season and pristine temperate Araucaria forest. All study sites comprise granitic, previously unglaciated mountain ranges. It is one of the very few regions on Earth with uniquely rich conditions for quantifying biotic interactions with topography. Here, we benefit from (1) similar rock type, (2) tectonic uplift providing a topographic gradient for erosion on geological time-scales, (3) glaciation free catchments, and (4) well-documented records of climate change (marine, and lacustrine sediment records available). The presentation provides an introduction to the EarthShape project and an overview of activities over the first year.

Comparative investigation of pure and mixed rare gas atoms on coronene molecules.

PubMed

Rodríguez-Cantano, Rocío; Bartolomei, Massimiliano; Hernández, Marta I; Campos-Martínez, José; González-Lezana, Tomás; Villarreal, Pablo; Pérez de Tudela, Ricardo; Pirani, Fernando; Hernández-Rojas, Javier; Bretón, José

2017-01-21

Clusters formed by the combination of rare gas (RG) atoms of He, Ne, Ar, and Kr on coronene have been investigated by means of a basin-hopping algorithm and path integral Monte Carlo calculations at T = 2 K. Energies and geometries have been obtained and the role played by the specific RG-RG and RG-coronene interactions on the final results is analysed in detail. Signatures of diffuse behavior of the He atoms on the surface of the coronene are in contrast with the localization of the heavier species, Ar and Kr. The observed coexistence of various geometries for Ne suggests the motion of the RG atoms on the multi-well potential energy surface landscape offered by the coronene. Therefore, the investigation of different clusters enables a comparative analysis of localized versus non-localized features. Mixed Ar-He-coronene clusters have also been considered and the competition of the RG atoms to occupy the docking sites on the molecule is discussed. All the obtained information is crucial to assess the behavior of coronene, a prototypical polycyclic aromatic hydrocarbon clustering with RG atoms at a temperature close to that of interstellar medium, which arises from the critical balance of the interactions involved.

Automated detectionof very low surface brightness galaxiesin the Virgo cluster

NASA Astrophysics Data System (ADS)

Prole, D. J.; Davies, J. I.; Keenan, O. C.; Davies, L. J. M.

2018-07-01

We report the automatic detection of a new sample of very low surface brightness (LSB) galaxies, likely members of the Virgo cluster. We introduce our new software, DeepScan, that has been designed specifically to detect extended LSB features automatically using the DBSCAN algorithm. We demonstrate the technique by applying it over a 5 deg2 portion of the Next Generation Virgo Survey (NGVS) data to reveal 53 LSB galaxies that are candidate cluster members based on their sizes and colours. 30 of these sources are new detections despite the region being searched specifically for LSB galaxies previously. Our final sample contains galaxies with 26.0 ≤ ⟨μe⟩ ≤ 28.5 and 19 ≤ mg ≤ 21, making them some of the faintest known in Virgo. The majority of them have colours consistent with the red sequence, and have a mean stellar mass of 106.3 ± 0.5 M⊙ assuming cluster membership. After using ProFit to fit Sérsic profiles to our detections, none of the new sources have effective radii larger than 1.5 Kpc and do not meet the criteria for ultra-diffuse galaxy (UDG) classification, so we classify them as ultra-faint dwarfs.

Elucidating the role of many-body forces in liquid water. I. Simulations of water clusters on the VRT(ASP-W) potential surfaces.

PubMed

Goldman, Nir; Saykally, R J

2004-03-08

We test two new potentials for water, fit to vibration-rotation tunneling (VRT) data by employing diffusion quantum Monte Carlo simulations to calculate the vibrational ground-state properties of water clusters. These potentials, VRT(ASP-W)II and VRT(ASP-W)III, are fits of the highly detailed ASP-W (anisotropic site potential with Woermer dispersion) ab initio potential to (D(2)O)(2) microwave and far-infrared data, and along with the SAPT5s (five-site symmetry adapted perturbation theory) potentials, are the most accurate water dimer potential surfaces in the literature. The results from VRT(ASP-W)II and III are compared to those from the original ASP-W potential, the SAPT5s family of potentials, and several bulk water potentials. Only VRT(ASP-W)III and the spectroscopically "tuned" SAPT5st (with N-body induction included) accurately reproduce the vibrational ground-state structures of water clusters up to the hexamer. Finally, the importance of many-body induction and three-body dispersion are examined, and it is shown that the latter can have significant effects on water cluster properties despite its small magnitude.

Elucidating the role of many-body forces in liquid water. I. Simulations of water clusters on the VRT(ASP-W) potential surfaces

NASA Astrophysics Data System (ADS)

Goldman, Nir; Saykally, R. J.

2004-03-01

We test two new potentials for water, fit to vibration-rotation tunneling (VRT) data by employing diffusion quantum Monte Carlo simulations to calculate the vibrational ground-state properties of water clusters. These potentials, VRT(ASP-W)II and VRT(ASP-W)III, are fits of the highly detailed ASP-W (anisotropic site potential with Woermer dispersion) ab initio potential to (D2O)2 microwave and far-infrared data, and along with the SAPT5s (five-site symmetry adapted perturbation theory) potentials, are the most accurate water dimer potential surfaces in the literature. The results from VRT(ASP-W)II and III are compared to those from the original ASP-W potential, the SAPT5s family of potentials, and several bulk water potentials. Only VRT(ASP-W)III and the spectroscopically "tuned" SAPT5st (with N-body induction included) accurately reproduce the vibrational ground-state structures of water clusters up to the hexamer. Finally, the importance of many-body induction and three-body dispersion are examined, and it is shown that the latter can have significant effects on water cluster properties despite its small magnitude.

Simulating the formation of carbon-rich molecules on an idealized graphitic surface

NASA Astrophysics Data System (ADS)

Marshall, David W.; Sadeghpour, H. R.

2016-01-01

There is accumulating evidence for the presence of complex molecules, including carbon-bearing and organic molecules, in the interstellar medium. Much of this evidence comes to us from studies of chemical composition, photo- and mass spectroscopy in cometary, meteoritic and asteroid samples, indicating a need to better understand the surface chemistry of astrophysical objects. There is also considerable interest in the origins of life-forming and life-sustaining molecules on the Earth. Here, we perform reactive molecular dynamics simulations to probe the formation of carbon-rich molecules and clusters on carbonaceous surfaces resembling dust grains and meteoroids. Our results show that large chains form on graphitic surfaces at low temperatures (100-500 K) and smaller fullerene-like molecules form at higher temperatures (2000-3000 K). The formation is faster on the surface than in the gas at low temperatures but slower at high temperatures as surface interactions prevent small clusters from coagulation. We find that for efficient formation of molecular complexity, mobility about the surface is important and helps to build larger carbon chains on the surface than in the gas phase at low temperatures. Finally, we show that the temperature of the surface strongly determines what kind of structures forms and that low turbulent environments are needed for efficient formation.

Low energy isomers of (H{sub 2}O){sub 25} from a hierarchical method based on Monte Carlo temperature basin paving and molecular tailoring approaches benchmarked by MP2 calculations

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

Sahu, Nityananda; Gadre, Shridhar R., E-mail: gadre@iitk.ac.in, E-mail: sotiris.xantheas@pnnl.gov; Rakshit, Avijit

2014-10-28

We report new global minimum candidate structures for the (H{sub 2}O){sub 25} cluster that are lower in energy than the ones reported previously and correspond to hydrogen bonded networks with 42 hydrogen bonds and an interior, fully coordinated water molecule. These were obtained as a result of a hierarchical approach based on initial Monte Carlo Temperature Basin Paving sampling of the cluster's Potential Energy Surface with the Effective Fragment Potential, subsequent geometry optimization using the Molecular Tailoring Approach with the fragments treated at the second order Møller-Plesset (MP2) perturbation (MTA-MP2) and final refinement of the entire cluster at the MP2more » level of theory. The MTA-MP2 optimized cluster geometries, constructed from the fragments, were found to be within <0.5 kcal/mol from the minimum geometries obtained from the MP2 optimization of the entire (H{sub 2}O){sub 25} cluster. In addition, the grafting of the MTA-MP2 energies yields electronic energies that are within <0.3 kcal/mol from the MP2 energies of the entire cluster while preserving their energy rank order. Finally, the MTA-MP2 approach was found to reproduce the MP2 harmonic vibrational frequencies, constructed from the fragments, quite accurately when compared to the MP2 ones of the entire cluster in both the HOH bending and the OH stretching regions of the spectra.« less

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.

Molecular-dynamics simulations of energetic C{sub 60} impacts on (2x1)-(100) silicon

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

Hu, Xiaoyuan; Albe, Karsten; Averback, Robert S.

2000-07-01

Single impacts of energetic C{sub 60} clusters on (2x1)-(100) silicon substrates are studied by molecular-dynamics simulations. The role of impact energies and internal cluster energy are investigated in detail. Six different energy regimes can be identified at the end of the ballistic phase: At thermal energies below 20 eV the fullerene cages undergo elastic deformation, while impinging on the surface, and are mostly chemisorpted on top of the (2x1)-dimer rows. Between 20 and 100 eV the cage structure is preserved after the collision, but the cluster comes to rest within a few monolayers of the silicon surface. At energies ofmore » 100-500 eV the cluster partially decomposes and small coherent carbon caps are embedded in the surface. At higher energies up to 1.5 keV complete decomposition of the fullerene cluster occurs and an amorphous zone is formed in the subsurface area. At energies greater than approximately 1.5 keV craters form and above 6 keV sputtering becomes significant. In all cases the substrate temperature is of minor influence on the final result, but the projectile temperature is important for impacts at lower energies (<1.5 keV). For high energy impacts the ballistics resemble that of single atom impacts. Nearly 1:1 stoichiometry is obtained for impact energies around 1 keV. These results reveal an interesting possibility for controlled implantation of C in Si at high local concentrations, which might allow the formation of silicon carbide. (c) 2000 American Institute of Physics.« less

Simulation studies for surfaces and materials strength

NASA Technical Reports Server (NTRS)

Halicioglu, T.

1986-01-01

During this reporting period three investigations were carried out. The first area of research concerned the analysis of the structure-energy relationship in small clusters. This study is very closely related to the improvement of the potential energy functions which are suitable and simple enough to be used in atomistic simulation studies. Parameters obtained from ab initio calculations for dimers and trimers of Al were used to estimate energetics and global minimum energy structures of clusters continuing up to 15 Al atoms. The second research topic addressed modeling of the collision process for atoms impinging on surfaces. In this simulation study qualitative aspects of the O atom collision with a graphite surface were analyzed. Four different O/graphite systems were considered and the aftermath of the impact was analyzed. The final area of investigation was related to the simulation of thin amorphous Si films on crystalline Si substrates. Parameters obtained in an earlier study were used to model an exposed amorphous Si surface and an a-Si/c-Si interface. Structural details for various film thicknesses were investigated at an atomistic level.

Role of distortion in the hcp vs fcc competition in rare-gas solids

NASA Astrophysics Data System (ADS)

Krainyukova, N. V.

2011-05-01

As a prototype of an initial or intermediate structure between hcp and fcc lattices we consider a distorted bcc crystal. We calculate the temperature and pressure dependences of the lattice parameters for the heavier rare gas solids Ar, Kr, Xe in a quasiharmonic approximation with Aziz potentials, and confirm earlier predictions that the hcp structure predominates over fcc in the bulk within wide ranges of P and T. The situation is different for confined clusters with up to 105 atoms, where, owing to the specific surface energetics and terminations, structures with five-fold symmetry made up of fcc fragments are dominant. As a next step we consider the free relaxation of differently distorted bcc clusters, and show that two types (monoclinic and orthorhombic) of initial distortion are a driving force for the final hcp vs fcc configurations. Possible energy relationships between the initial and final structures are obtained and analyzed.

The High and Low Molecular Weight Forms of Hyaluronan Have Distinct Effects on CD44 Clustering*

PubMed Central

Yang, Cuixia; Cao, Manlin; Liu, Hua; He, Yiqing; Xu, Jing; Du, Yan; Liu, Yiwen; Wang, Wenjuan; Cui, Lian; Hu, Jiajie; Gao, Feng

2012-01-01

CD44 is a major cell surface receptor for the glycosaminoglycan hyaluronan (HA). Native high molecular weight hyaluronan (nHA) and oligosaccharides of hyaluronan (oHA) provoke distinct biological effects upon binding to CD44. Despite the importance of such interactions, however, the feature of binding with CD44 at the cell surface and the molecular basis for functional distinction between different sizes of HA is still unclear. In this study we investigated the effects of high and low molecular weight hyaluronan on CD44 clustering. For the first time, we provided direct evidence for a strong relationship between HA size and CD44 clustering in vivo. In CD44-transfected COS-7 cells, we showed that exogenous nHA stimulated CD44 clustering, which was disrupted by oHA. Moreover, naturally expressed CD44 was distributed into clusters due to abundantly expressed nHA in HK-2 cells (human renal proximal tubule cells) and BT549 cells (human breast cancer cell line) without exogenous stimulation. Our results suggest that native HA binding to CD44 selectively induces CD44 clustering, which could be inhibited by oHA. Finally, we demonstrated that HA regulates cell adhesion in a manner specifically dependent on its size. oHA promoted cell adhesion while nHA showed no effects. Our results might elucidate a molecular- and/or cellular-based mechanism for the diverse biological activities of nHA and oHA. PMID:23118219

Novel SERS materials for multiplex biomolecular detection via controlled nanoparticle linking and polymer encapsulation

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

Braun, G B; Lee, S J; Laurence, T

2008-07-21

Over the past decade the emphasis on single-molecule sensitivity of surface-enhanced Raman spectroscopy (SERS) has brought to prominence the special role played by so-called SERS 'hot spots', oftentimes nanometer-scale junctions between nanostructures. In this report, optimally SERS enhancing silver clusters were synthesized using bifunctional linkers and polymer and/or protein encapsulation. The synthesis, which results in stable clusters even when stored for months or dried and re-dissolved, is scalable to large quantities. Using a sacrificial linker approach we also employ a permeable polymer/protein shell for general small molecule sensing. Finally, we utilize these nanomaterials by tagging specific epitopes on cancer cellsmore » and show that SERS signals from single clusters can be measured routinely.« less

Three-dimensional visualization of cultural clusters in the 1878 yellow fever epidemic of New Orleans

PubMed Central

Curtis, Andrew J

2008-01-01

Background An epidemic may exhibit different spatial patterns with a change in geographic scale, with each scale having different conduits and impediments to disease spread. Mapping disease at each of these scales often reveals different cluster patterns. This paper will consider this change of geographic scale in an analysis of yellow fever deaths for New Orleans in 1878. Global clustering for the whole city, will be followed by a focus on the French Quarter, then clusters of that area, and finally street-level patterns of a single cluster. The three-dimensional visualization capabilities of a GIS will be used as part of a cluster creation process that incorporates physical buildings in calculating mortality-to-mortality distance. Including nativity of the deceased will also capture cultural connection. Results Twenty-two yellow fever clusters were identified for the French Quarter. These generally mirror the results of other global cluster and density surfaces created for the entire epidemic in New Orleans. However, the addition of building-distance, and disease specific time frame between deaths reveal that disease spread contains a cultural component. Same nativity mortality clusters emerge in a similar time frame irrespective of proximity. Italian nativity mortalities were far more densely grouped than any of the other cohorts. A final examination of mortalities for one of the nativity clusters reveals that further sub-division is present, and that this pattern would only be revealed at this scale (street level) of investigation. Conclusion Disease spread in an epidemic is complex resulting from a combination of geographic distance, geographic distance with specific connection to the built environment, disease-specific time frame between deaths, impediments such as herd immunity, and social or cultural connection. This research has shown that the importance of cultural connection may be more important than simple proximity, which in turn might mean traditional quarantine measures should be re-evaluated. PMID:18721469

Three-dimensional visualization of cultural clusters in the 1878 yellow fever epidemic of New Orleans.

PubMed

Curtis, Andrew J

2008-08-22

An epidemic may exhibit different spatial patterns with a change in geographic scale, with each scale having different conduits and impediments to disease spread. Mapping disease at each of these scales often reveals different cluster patterns. This paper will consider this change of geographic scale in an analysis of yellow fever deaths for New Orleans in 1878. Global clustering for the whole city, will be followed by a focus on the French Quarter, then clusters of that area, and finally street-level patterns of a single cluster. The three-dimensional visualization capabilities of a GIS will be used as part of a cluster creation process that incorporates physical buildings in calculating mortality-to-mortality distance. Including nativity of the deceased will also capture cultural connection. Twenty-two yellow fever clusters were identified for the French Quarter. These generally mirror the results of other global cluster and density surfaces created for the entire epidemic in New Orleans. However, the addition of building-distance, and disease specific time frame between deaths reveal that disease spread contains a cultural component. Same nativity mortality clusters emerge in a similar time frame irrespective of proximity. Italian nativity mortalities were far more densely grouped than any of the other cohorts. A final examination of mortalities for one of the nativity clusters reveals that further sub-division is present, and that this pattern would only be revealed at this scale (street level) of investigation. Disease spread in an epidemic is complex resulting from a combination of geographic distance, geographic distance with specific connection to the built environment, disease-specific time frame between deaths, impediments such as herd immunity, and social or cultural connection. This research has shown that the importance of cultural connection may be more important than simple proximity, which in turn might mean traditional quarantine measures should be re-evaluated.

NMDA Receptor Autoantibodies in Autoimmune Encephalitis Cause a Subunit-Specific Nanoscale Redistribution of NMDA Receptors.

PubMed

Ladépêche, Laurent; Planagumà, Jesús; Thakur, Shreyasi; Suárez, Irina; Hara, Makoto; Borbely, Joseph Steven; Sandoval, Angel; Laparra-Cuervo, Lara; Dalmau, Josep; Lakadamyali, Melike

2018-06-26

Anti-N-methyl-D-aspartate receptor (NMDAR) encephalitis is a severe neuropsychiatric disorder mediated by autoantibodies against the GluN1 subunit of the NMDAR. Patients' antibodies cause cross-linking and internalization of NMDAR, but the synaptic events leading to depletion of NMDAR are poorly understood. Using super-resolution microscopy, we studied the effects of the autoantibodies on the nanoscale distribution of NMDAR in cultured neurons. Our findings show that, under control conditions, NMDARs form nanosized objects and patients' antibodies increase the clustering of synaptic and extrasynaptic receptors inside the nano-objects. This clustering is subunit specific and predominantly affects GluN2B-NMDARs. Following internalization, the remaining surface NMDARs return to control clustering levels but are preferentially retained at the synapse. Monte Carlo simulations using a model in which antibodies induce NMDAR cross-linking and disruption of interactions with other proteins recapitulated these results. Finally, activation of EphB2 receptor partially antagonized the antibody-mediated disorganization of the nanoscale surface distribution of NMDARs. Copyright © 2018 The Authors. Published by Elsevier Inc. All rights reserved.

Structure-Reactivity Relationships in Multi-Component Transition Metal Oxide Catalysts FINAL Report

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

Altman, Eric I.

2015-10-06

The focus of the project was on developing an atomic-level understanding of how transition metal oxide catalysts function. Over the course of several renewals the specific emphases shifted from understanding how local structure and oxidation state affect how molecules adsorb and react on the surfaces of binary oxide crystals to more complex systems where interactions between different transition metal oxide cations in an oxide catalyst can affect reactivity, and finally to the impact of cluster size on oxide stability and reactivity. Hallmarks of the work were the use of epitaxial growth methods to create surfaces relevant to catalysis yet tractablemore » for fundamental surface science approaches, and the use of scanning tunneling microscopy to follow structural changes induced by reactions and to pinpoint adsorption sites. Key early findings included the identification of oxidation and reduction mechanisms on a tungsten oxide catalyst surface that determine the sites available for reaction, identification of C-O bond cleavage as the rate limiting step in alcohol dehydration reactions on the tungsten oxide surface, and demonstration that reduction does not change the favored reaction pathway but rather eases C-O bond cleavage and thus reduces the reaction barrier. Subsequently, a new reconstruction on the anatase phase of TiO 2 relevant to catalysis was discovered and shown to create sites with distinct reactivity compared to other TiO 2 surfaces. Building on this work on anatase, the mechanism by which TiO 2 enhances the reactivity of vanadium oxide layers was characterized and it was found that the TiO 2 substrate can force thin vanadia layers to adopt structures they would not ordinarily form in the bulk which in turn creates differences in reactivity between supported layers and bulk samples. From there, the work progressed to studying well-defined ternary oxides where synergistic effects between the two cations can induce catalytic properties not seen for the individual binary oxides and to the structure and properties of transition metal oxide clusters. For the latter, surprising results were found including the observation that small clusters can actually be orders of magnitude more difficult than bulk materials to oxidize and that even weak substrate interactions can dictate the structure and reactivity of the oxide clusters. It was shown that these results could be explained in terms of simple thermodynamic arguments that extend to materials beyond the Co oxide system studied.« less

Structural, electronic, and magnetic properties of Y(n)O (n=2-14) clusters: Density functional study.

PubMed

Yang, Zhi; Xiong, Shi-Jie

2008-09-28

The geometries stability, electronic properties, and magnetism of Y(n)O clusters up to n=14 are systematically studied with density functional theory. In the lowest-energy structures of Y(n)O clusters, the equilibrium site of the oxygen atom gradually moves from an outer site of the cluster, via a surface site, and finally, to an interior site as the number of the Y atoms increases from 2 to 14. Starting from n=12, the O atom falls into the center of the cluster with the Y atoms forming the outer frame. The results show that clusters with n=2, 4, 8, and 12 are more stable than their respective neighbors, and that the total magnetic moments of Y(n)O clusters are all quite small except Y(12)O cluster. The lowest-energy structure of Y(12)O cluster is a perfect icosahedron with a large magnetic moment 6mu(B). In addition, we find that the total magnetic moments are quenched for n=2, 6, and 8 due to the closed-shell electronic configuration. The calculated ionization potentials and electron affinities are in good agreement with the experimental results, which imply that the present theoretical treatments are satisfactory.

Reconstruction of sediment transport pathways in modern microtidal sand flat by multiple classification analysis

NASA Astrophysics Data System (ADS)

Yamashita, S.; Nakajo, T.; Naruse, H.

2009-12-01

In this study, we statistically classified the grain size distribution of the bottom surface sediment on a microtidal sand flat to analyze the depositional processes of the sediment. Multiple classification analysis revealed that two types of sediment populations exist in the bottom surface sediment. Then, we employed the sediment trend model developed by Gao and Collins (1992) for the estimation of sediment transport pathways. As a result, we found that statistical discrimination of the bottom surface sediment provides useful information for the sediment trend model while dealing with various types of sediment transport processes. The microtidal sand flat along the Kushida River estuary, Ise Bay, central Japan, was investigated, and 102 bottom surface sediment samples were obtained. Then, their grain size distribution patterns were measured by the settling tube method, and each grain size distribution parameter (mud and gravel contents, mean grain size, coefficient of variance (CV), skewness, kurtosis, 5, 25, 50, 75, and 95 percentile) was calculated. Here, CV is the normalized sorting value divided by the mean grain size. Two classical statistical methods—principal component analysis (PCA) and fuzzy cluster analysis—were applied. The results of PCA showed that the bottom surface sediment of the study area is mainly characterized by grain size (mean grain size and 5-95 percentile) and the CV value, indicating predominantly large absolute values of factor loadings in primal component (PC) 1. PC1 is interpreted as being indicative of the grain-size trend, in which a finer grain-size distribution indicates better size sorting. The frequency distribution of PC1 has a bimodal shape and suggests the existence of two types of sediment populations. Therefore, we applied fuzzy cluster analysis, the results of which revealed two groupings of the sediment (Cluster 1 and Cluster 2). Cluster 1 shows a lower value of PC1, indicating coarse and poorly sorted sediments. Cluster 1 sediments are distributed around the branched channel from Kushida River and show an expanding distribution from the river mouth toward the northeast direction. Cluster 2 shows a higher value of PC1, indicating fine and well-sorted sediments; this cluster is distributed in a distant area from the river mouth, including the offshore region. Therefore, Cluster 1 and Cluster 2 are interpreted as being deposited by fluvial and wave processes, respectively. Finally, on the basis of this distribution pattern, the sediment trend model was applied in areas dominated separately by fluvial and wave processes. Resultant sediment transport patterns showed good agreement with those obtained by field observations. The results of this study provide an important insight into the numerical models of sediment transport.

A near ambient pressure XPS study of subnanometer silver clusters on Al 2O 3 and TiO 2 ultrathin film supports

DOE PAGES

Mao, Bao -Hua; Chang, Rui; Shi, Lei; ...

2014-10-29

Here, we have investigated model systems of silver clusters with different sizes (3 and 15 atoms) deposited on alumina and titania supports using ambient pressure X-ray photoelectron spectroscopy. The electronic structures of silver clusters and support materials are studied upon exposure to various atmospheres (ultrahigh vacuum, O 2 and CO) at different temperatures. Compared to bulk silver, the binding energies of silver clusters are about 0.55 eV higher on TiO 2 and 0.95 eV higher on Al 2O 3 due to the final state effect and the interaction with supports. No clear size effect of the silver XPS peak ismore » observed on different silver clusters among these samples. Silver clusters on titania show better stability against sintering. Al 2p and Ti 2p core level peak positions of the alumina and titania support surfaces change upon exposure to oxygen while the Ag 3d core level position remains unchanged. We discuss the origin of these core level shifts and their implications for catalytic properties of Ag clusters.« less

Turnip Yellow Mosaic Virus

NASA Technical Reports Server (NTRS)

2000-01-01

The bumpy exterior of the turnip yellow mosaic virus (TYMV) protein coat, or capsid, was defined in detail by Dr. Alexander McPherson of the University of California, Irvin using proteins crystallized in space for analysis on Earth. TYMV is an icosahedral virus constructed from 180 copies of the same protein arranged into 12 clusters of five proteins (pentamers), and 20 clusters of six proteins (hexamers). The final TYMV structure led to the unexpected hypothesis that the virus releases its RNA by essentially chemical-mechanical means. Most viruses have fairly flat coats, but in TYNV, the fold in each protein, called the jellyroll, is clustered at the points where the protein pentamers and hexamers join. The jellyrolls are almost standing on end, producing a bumpy surface with knobs at all of the pentamers and hexamers. At the inside surface of the pentamers is a void that is not present at the hexamers. The coating had been seen in early stuties of TYMV, but McPherson's atomic structure shows much more detail. The inside surface is strikingly, and unexpectedly, different than the outside. While the pentamers contain a central void on the inside, the hexameric units contain peptides linked to each other, forming a ring or, more accurately, rings to fill the void. Credit: Dr. Alexander McPherson, University of California, Irvine

Microgravity

NASA Image and Video Library

2000-05-01

The bumpy exterior of the turnip yellow mosaic virus (TYMV) protein coat, or capsid, was defined in detail by Dr. Alexander McPherson of the University of California, Irvin using protein crystallized in space for analysis on Earth. TYMV is an icosahedral virus constructed from 180 copies of the same protein arranged into 12 clusters of five proteins (pentamers), and 20 clusters of six proteins (hexamers). The final TYMV structure led to the enexpected hypothesis that the virus release its RNA by essentially chemical-mechanical means. Most viruses have farly flat coats, but in TYMV, the fold in each protein, called the jellyroll, is clustered at the points where the protein pentamers and hexamers join. The jellyrolls are almost standing on end, producing a bumpy surface with knobs at all of the pentamers and hexamers. At the inside surface of the pentamers is a void that is not present at the hexamers. The coating had been seen in early studies of TYMV, but McPhereson's atomic structure shows much more detail. The inside surface is strikingly, and unexpectedly, different than the outside. While the pentamers contain a central viod on the inside, the hexameric units contain peptides liked to each other, forming a ring or, more accurately, rings to fill the voild. Credit: Dr. Alexander McPherson, University of California, Irvine.

Turnip Yellow Mosaic Virus Structure

NASA Technical Reports Server (NTRS)

2000-01-01

The bumpy exterior of the turnip yellow mosaic virus (TYMV) protein coat, or capsid, was defined in detail by Dr. Alexander McPherson of the University of California, Irvin using protein crystallized in space for analysis on Earth. TYMV is an icosahedral virus constructed from 180 copies of the same protein arranged into 12 clusters of five proteins (pentamers), and 20 clusters of six proteins (hexamers). The final TYMV structure led to the enexpected hypothesis that the virus release its RNA by essentially chemical-mechanical means. Most viruses have farly flat coats, but in TYMV, the fold in each protein, called the jellyroll, is clustered at the points where the protein pentamers and hexamers join. The jellyrolls are almost standing on end, producing a bumpy surface with knobs at all of the pentamers and hexamers. At the inside surface of the pentamers is a void that is not present at the hexamers. The coating had been seen in early studies of TYMV, but McPhereson's atomic structure shows much more detail. The inside surface is strikingly, and unexpectedly, different than the outside. While the pentamers contain a central viod on the inside, the hexameric units contain peptides liked to each other, forming a ring or, more accurately, rings to fill the voild. Credit: Dr. Alexander McPherson, University of California, Irvine.

Microgravity

NASA Image and Video Library

2000-05-01

The bumpy exterior of the turnip yellow mosaic virus (TYMV) protein coat, or capsid, was defined in detail by Dr. Alexander McPherson of the University of California, Irvin using proteins crystallized in space for analysis on Earth. TYMV is an icosahedral virus constructed from 180 copies of the same protein arranged into 12 clusters of five proteins (pentamers), and 20 clusters of six proteins (hexamers). The final TYMV structure led to the unexpected hypothesis that the virus releases its RNA by essentially chemical-mechanical means. Most viruses have fairly flat coats, but in TYNV, the fold in each protein, called the jellyroll, is clustered at the points where the protein pentamers and hexamers join. The jellyrolls are almost standing on end, producing a bumpy surface with knobs at all of the pentamers and hexamers. At the inside surface of the pentamers is a void that is not present at the hexamers. The coating had been seen in early stuties of TYMV, but McPherson's atomic structure shows much more detail. The inside surface is strikingly, and unexpectedly, different than the outside. While the pentamers contain a central void on the inside, the hexameric units contain peptides linked to each other, forming a ring or, more accurately, rings to fill the void. Credit: Dr. Alexander McPherson, University of California, Irvine

Molecular-dynamics analysis of mobile helium cluster reactions near surfaces of plasma-exposed tungsten

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

Hu, Lin; Maroudas, Dimitrios, E-mail: maroudas@ecs.umass.edu; Hammond, Karl D.

We report the results of a systematic atomic-scale analysis of the reactions of small mobile helium clusters (He{sub n}, 4 ≤ n ≤ 7) near low-Miller-index tungsten (W) surfaces, aiming at a fundamental understanding of the near-surface dynamics of helium-carrying species in plasma-exposed tungsten. These small mobile helium clusters are attracted to the surface and migrate to the surface by Fickian diffusion and drift due to the thermodynamic driving force for surface segregation. As the clusters migrate toward the surface, trap mutation (TM) and cluster dissociation reactions are activated at rates higher than in the bulk. TM produces W adatoms and immobile complexes ofmore » helium clusters surrounding W vacancies located within the lattice planes at a short distance from the surface. These reactions are identified and characterized in detail based on the analysis of a large number of molecular-dynamics trajectories for each such mobile cluster near W(100), W(110), and W(111) surfaces. TM is found to be the dominant cluster reaction for all cluster and surface combinations, except for the He{sub 4} and He{sub 5} clusters near W(100) where cluster partial dissociation following TM dominates. We find that there exists a critical cluster size, n = 4 near W(100) and W(111) and n = 5 near W(110), beyond which the formation of multiple W adatoms and vacancies in the TM reactions is observed. The identified cluster reactions are responsible for important structural, morphological, and compositional features in the plasma-exposed tungsten, including surface adatom populations, near-surface immobile helium-vacancy complexes, and retained helium content, which are expected to influence the amount of hydrogen re-cycling and tritium retention in fusion tokamaks.« less

Mapping disease-related missense mutations in the immunoglobulin-like fold domain of lamin A/C reveals novel genotype-phenotype associations for laminopathies.

PubMed

Scharner, Juergen; Lu, Hui-Chun; Fraternali, Franca; Ellis, Juliet A; Zammit, Peter S

2014-06-01

Mutations in A-type nuclear lamins cause laminopathies. However, genotype-phenotype correlations using the 340 missense mutations within the LMNA gene are unclear: partially due to the limited availability of three-dimensional structure. The immunoglobulin (Ig)-like fold domain has been solved, and using bioinformatics tools (including Polyphen-2, Fold X, Parameter OPtimized Surfaces, and PocketPicker) we characterized 56 missense mutations for position, surface exposure, change in charge and effect on Ig-like fold stability. We find that 21 of the 27 mutations associated with a skeletal muscle phenotype are distributed throughout the Ig-like fold, are nonsurface exposed and predicted to disrupt overall stability of the Ig-like fold domain. Intriguingly, the remaining 6 mutations clustered, had higher surface exposure, and did not affect stability. The majority of 9 lipodystrophy or 10 premature aging syndrome mutations also did not disrupt Ig-like fold domain stability and were surface exposed and clustered in distinct regions that overlap predicted binding pockets. Although buried, the 10 cardiac mutations had no other consistent properties. Finally, most lipodystrophy and premature aging mutations resulted in a -1 net charge change, whereas skeletal muscle mutations caused no consistent net charge changes. Since premature aging, lipodystrophy and the subset of 6 skeletal muscle mutations cluster tightly in distinct, charged regions, they likely affect lamin A/C -protein/DNA/RNA interactions: providing a consistent genotype-phenotype relationship for mutations in this domain. Thus, this subgroup of skeletal muscle laminopathies that we term the 'Skeletal muscle cluster', may have a distinct pathological mechanism. These novel associations refine the ability to predict clinical features caused by certain LMNA missense mutations. © 2013 Wiley Periodicals, Inc.

Study on the structural transition of CoNi nanoclusters using molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Xia, J. H.; Gao, Xue-Mei

2018-04-01

In this work, the segregation and structural transitions of CoNi clusters, between 1500 and 300 K, have been investigated using molecular dynamics simulations with the embedded atom method potential. The radial distribution function was used to analyze the segregation during the cooling processes. It is found that Co atoms segregate to the inside and Ni atoms preferably to the surface during the cooling processes, the Co147Ni414 cluster becomes a core-shell structure. We discuss the structural transition according to the pair-correction function and pair-analysis technique, and finally the liquid Co147Ni414 crystallizes into the coexistence of hcp and fcc structure at 300 K. At the same time, it is found that the frozen structure of CoNi cluster is strongly related to the Co concentration.

Subnanometer and nanometer catalysts, method for preparing size-selected catalysts

DOEpatents

Vajda, Stefan , Pellin, Michael J.; Elam, Jeffrey W [Elmhurst, IL; Marshall, Christopher L [Naperville, IL; Winans, Randall A [Downers Grove, IL; Meiwes-Broer, Karl-Heinz [Roggentin, GR

2012-04-03

Highly uniform cluster based nanocatalysts supported on technologically relevant supports were synthesized for reactions of top industrial relevance. The Pt-cluster based catalysts outperformed the very best reported ODHP catalyst in both activity (by up to two orders of magnitude higher turn-over frequencies) and in selectivity. The results clearly demonstrate that highly dispersed ultra-small Pt clusters precisely localized on high-surface area supports can lead to affordable new catalysts for highly efficient and economic propene production, including considerably simplified separation of the final product. The combined GISAXS-mass spectrometry provides an excellent tool to monitor the evolution of size and shape of nanocatalyst at action under realistic conditions. Also provided are sub-nanometer gold and sub-nanometer to few nm size-selected silver catalysts which possess size dependent tunable catalytic properties in the epoxidation of alkenes. Invented size-selected cluster deposition provides a unique tool to tune material properties by atom-by-atom fashion, which can be stabilized by protective overcoats.

Subnanometer and nanometer catalysts, method for preparing size-selected catalysts

DOEpatents

Vajda, Stefan [Lisle, IL; Pellin, Michael J [Naperville, IL; Elam, Jeffrey W [Elmhurst, IL; Marshall, Christopher L [Naperville, IL; Winans, Randall A [Downers Grove, IL; Meiwes-Broer, Karl-Heinz [Roggentin, GR

2012-03-27

Highly uniform cluster based nanocatalysts supported on technologically relevant supports were synthesized for reactions of top industrial relevance. The Pt-cluster based catalysts outperformed the very best reported ODHP catalyst in both activity (by up to two orders of magnitude higher turn-over frequencies) and in selectivity. The results clearly demonstrate that highly dispersed ultra-small Pt clusters precisely localized on high-surface area supports can lead to affordable new catalysts for highly efficient and economic propene production, including considerably simplified separation of the final product. The combined GISAXS-mass spectrometry provides an excellent tool to monitor the evolution of size and shape of nanocatalyst at action under realistic conditions. Also provided are sub-nanometer gold and sub-nanometer to few nm size-selected silver catalysts which possess size dependent tunable catalytic properties in the epoxidation of alkenes. Invented size-selected cluster deposition provides a unique tool to tune material properties by atom-by-atom fashion, which can be stabilized by protective overcoats.

Uniform deposition of size-selected clusters using Lissajous scanning

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

Beniya, Atsushi; Watanabe, Yoshihide, E-mail: e0827@mosk.tytlabs.co.jp; Hirata, Hirohito

2016-05-15

Size-selected clusters can be deposited on the surface using size-selected cluster ion beams. However, because of the cross-sectional intensity distribution of the ion beam, it is difficult to define the coverage of the deposited clusters. The aggregation probability of the cluster depends on coverage, whereas cluster size on the surface depends on the position, despite the size-selected clusters are deposited. It is crucial, therefore, to deposit clusters uniformly on the surface. In this study, size-selected clusters were deposited uniformly on surfaces by scanning the cluster ions in the form of Lissajous pattern. Two sets of deflector electrodes set in orthogonalmore » directions were placed in front of the sample surface. Triangular waves were applied to the electrodes with an irrational frequency ratio to ensure that the ion trajectory filled the sample surface. The advantages of this method are simplicity and low cost of setup compared with raster scanning method. The authors further investigated CO adsorption on size-selected Pt{sub n} (n = 7, 15, 20) clusters uniformly deposited on the Al{sub 2}O{sub 3}/NiAl(110) surface and demonstrated the importance of uniform deposition.« less

Helium segregation on surfaces of plasma-exposed tungsten

DOE PAGES

Maroudas, Dimitrios; Blondel, Sophie; Hu, Lin; ...

2016-01-21

Here we report a hierarchical multi-scale modeling study of implanted helium segregation on surfaces of tungsten, considered as a plasma facing component in nuclear fusion reactors. We employ a hierarchy of atomic-scale simulations based on a reliable interatomic interaction potential, including molecular-statics simulations to understand the origin of helium surface segregation, targeted molecular-dynamics (MD) simulations of near-surface cluster reactions, and large-scale MD simulations of implanted helium evolution in plasma-exposed tungsten. We find that small, mobile He-n (1 <= n <= 7) clusters in the near-surface region are attracted to the surface due to an elastic interaction force that provides themore » thermodynamic driving force for surface segregation. Elastic interaction force induces drift fluxes of these mobile Hen clusters, which increase substantially as the migrating clusters approach the surface, facilitating helium segregation on the surface. Moreover, the clusters' drift toward the surface enables cluster reactions, most importantly trap mutation, in the near-surface region at rates much higher than in the bulk material. Moreover, these near-surface cluster dynamics have significant effects on the surface morphology, near-surface defect structures, and the amount of helium retained in the material upon plasma exposure. We integrate the findings of such atomic-scale simulations into a properly parameterized and validated spatially dependent, continuum-scale reaction-diffusion cluster dynamics model, capable of predicting implanted helium evolution, surface segregation, and its near-surface effects in tungsten. This cluster-dynamics model sets the stage for development of fully atomistically informed coarse-grained models for computationally efficient simulation predictions of helium surface segregation, as well as helium retention and surface morphological evolution, toward optimal design of plasma facing components.« less

Spacetime topology change and black hole information

NASA Astrophysics Data System (ADS)

Hsu, Stephen D. H.

2007-01-01

Topology change-the creation of a disconnected baby universe-due to black hole collapse may resolve the information loss paradox. Evolution from an early time Cauchy surface to a final surface which includes a slice of the disconnected region can be unitary and consistent with conventional quantum mechanics. We discuss the issue of cluster decomposition, showing that any violations thereof are likely to be unobservably small. Topology change is similar to the black hole remnant scenario and only requires assumptions about the behavior of quantum gravity in Planckian regimes. It does not require non-locality or any modification of low-energy physics.

Whistlers observed outside the plasmasphere: Correlation to plasmaspheric/plasmapause features

NASA Astrophysics Data System (ADS)

Adrian, M. L.; Fung, S. F.; Gallagher, D. L.; Green, J. L.

2015-09-01

Whistlers observed outside the plasmasphere by Cluster have been correlated with the global plasmasphere using Imager for Magnetopause-to-Aurora Global Exploration-Extreme Ultraviolet Imager (IMAGE-EUV) observations. Of the 12 Cluster-observed whistler events reported, EUV is able to provide global imaging of the plasmasphere for every event and demonstrates a direct correlation between the detection of lightning-generated whistlers beyond the plasmapause and the presence of a global perturbation of the local plasmapause. Of these 12 correlated events, seven of the Cluster-observed whistlers (or 58%) are associated with the Cluster spacecraft lying radially outward from a plasmaspheric notch. Two of the Cluster-observed whistlers (17%) are associated with the low-density region between the late afternoon plasmapause and the western wall of a plasmaspheric drainage plume. The final three Cluster-observed whistler events (25%) are associated with a nonradial, nonazimuthal depletion in plasmaspheric He+ emission that are termed "notch-like" crenulations. In one of these cases, the notch-like crenulations appear to be manifestations entrained within the plasmasphere boundary layer of a standing wave on the surface of the plasmasphere. The correlated Cluster/IMAGE-EUV observations suggest that the depleted flux tubes that connect the ionosphere to the low-density regions of plasmaspheric trough and inner magnetosphere facilitate the escape of whistler waves from the plasmasphere.

DISENTANGLING THE ICL WITH THE CHEFs: ABELL 2744 AS A CASE STUDY

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

Jiménez-Teja, Y.; Dupke, R., E-mail: yojite@iaa.es

Measurements of the intracluster light (ICL) are still prone to methodological ambiguities, and there are multiple techniques in the literature to address them, mostly based on the binding energy, the local density distribution, or the surface brightness. A common issue with these methods is the a priori assumption of a number of hypotheses on either the ICL morphology, its surface brightness level, or some properties of the brightest cluster galaxy (BCG). The discrepancy in the results is high, and numerical simulations just place a boundary on the ICL fraction in present-day galaxy clusters in the range 10%–50%. We developed amore » new algorithm based on the Chebyshev–Fourier functions to estimate the ICL fraction without relying on any a priori assumption about the physical or geometrical characteristics of the ICL. We are able to not only disentangle the ICL from the galactic luminosity but mark out the limits of the BCG from the ICL in a natural way. We test our technique with the recently released data of the cluster Abell 2744, observed by the Frontier Fields program. The complexity of this multiple merging cluster system and the formidable depth of these images make it a challenging test case to prove the efficiency of our algorithm. We found a final ICL fraction of 19.17 ± 2.87%, which is very consistent with numerical simulations.« less

Analysis of Helium Segregation on Surfaces of Plasma-Exposed Tungsten

NASA Astrophysics Data System (ADS)

Maroudas, Dimitrios; Hu, Lin; Hammond, Karl; Wirth, Brian

2015-11-01

We report a systematic theoretical and atomic-scale computational study of implanted helium segregation on surfaces of tungsten, which is considered as a plasma facing component in nuclear fusion reactors. We employ a hierarchy of atomic-scale simulations, including molecular statics to understand the origin of helium surface segregation, targeted molecular-dynamics (MD) simulations of near-surface cluster reactions, and large-scale MD simulations of implanted helium evolution in plasma-exposed tungsten. We find that small, mobile helium clusters (of 1-7 He atoms) in the near-surface region are attracted to the surface due to an elastic interaction force. This thermodynamic driving force induces drift fluxes of these mobile clusters toward the surface, facilitating helium segregation. Moreover, the clusters' drift toward the surface enables cluster reactions, most importantly trap mutation, at rates much higher than in the bulk material. This cluster dynamics has significant effects on the surface morphology, near-surface defect structures, and the amount of helium retained in the material upon plasma exposure.

The quantitative analysis of silicon carbide surface smoothing by Ar and Xe cluster ions

NASA Astrophysics Data System (ADS)

Ieshkin, A. E.; Kireev, D. S.; Ermakov, Yu. A.; Trifonov, A. S.; Presnov, D. E.; Garshev, A. V.; Anufriev, Yu. V.; Prokhorova, I. G.; Krupenin, V. A.; Chernysh, V. S.

2018-04-01

The gas cluster ion beam technique was used for the silicon carbide crystal surface smoothing. The effect of processing by two inert cluster ions, argon and xenon, was quantitatively compared. While argon is a standard element for GCIB, results for xenon clusters were not reported yet. Scanning probe microscopy and high resolution transmission electron microscopy techniques were used for the analysis of the surface roughness and surface crystal layer quality. The gas cluster ion beam processing results in surface relief smoothing down to average roughness about 1 nm for both elements. It was shown that xenon as the working gas is more effective: sputtering rate for xenon clusters is 2.5 times higher than for argon at the same beam energy. High resolution transmission electron microscopy analysis of the surface defect layer gives values of 7 ± 2 nm and 8 ± 2 nm for treatment with argon and xenon clusters.

Helium segregation on surfaces of plasma-exposed tungsten

NASA Astrophysics Data System (ADS)

Maroudas, Dimitrios; Blondel, Sophie; Hu, Lin; Hammond, Karl D.; Wirth, Brian D.

2016-02-01

We report a hierarchical multi-scale modeling study of implanted helium segregation on surfaces of tungsten, considered as a plasma facing component in nuclear fusion reactors. We employ a hierarchy of atomic-scale simulations based on a reliable interatomic interaction potential, including molecular-statics simulations to understand the origin of helium surface segregation, targeted molecular-dynamics (MD) simulations of near-surface cluster reactions, and large-scale MD simulations of implanted helium evolution in plasma-exposed tungsten. We find that small, mobile He n (1  ⩽  n  ⩽  7) clusters in the near-surface region are attracted to the surface due to an elastic interaction force that provides the thermodynamic driving force for surface segregation. This elastic interaction force induces drift fluxes of these mobile He n clusters, which increase substantially as the migrating clusters approach the surface, facilitating helium segregation on the surface. Moreover, the clusters’ drift toward the surface enables cluster reactions, most importantly trap mutation, in the near-surface region at rates much higher than in the bulk material. These near-surface cluster dynamics have significant effects on the surface morphology, near-surface defect structures, and the amount of helium retained in the material upon plasma exposure. We integrate the findings of such atomic-scale simulations into a properly parameterized and validated spatially dependent, continuum-scale reaction-diffusion cluster dynamics model, capable of predicting implanted helium evolution, surface segregation, and its near-surface effects in tungsten. This cluster-dynamics model sets the stage for development of fully atomistically informed coarse-grained models for computationally efficient simulation predictions of helium surface segregation, as well as helium retention and surface morphological evolution, toward optimal design of plasma facing components.

Intra-amoeba multiplication induces chemotaxis and biofilm colonization and formation for Legionella.

PubMed

Bigot, Renaud; Bertaux, Joanne; Frere, Jacques; Berjeaud, Jean-Marc

2013-01-01

Legionella pneumophila, a facultative intracellular bacterium, is the causative agent of legionellosis. In the environment this pathogenic bacterium colonizes the biofilms as well as amoebae, which provide a rich environment for the replication of Legionella. When seeded on pre-formed biofilms, L. pneumophila was able to establish and survive and was only found at the surface of the biofilms. Different phenotypes were observed when the L. pneumophila, used to implement pre-formed biofilms or to form mono-species biofilms, were cultivated in a laboratory culture broth or had grown intracellulary within the amoeba. Indeed, the bacteria, which developed within the amoeba, formed clusters when deposited on a solid surface. Moreover, our results demonstrate that multiplication inside the amoeba increased the capacity of L. pneumophila to produce polysaccharides and therefore enhanced its capacity to establish biofilms. Finally, it was shown that the clusters formed by L. pneumophila were probably related to the secretion of a chemotaxis molecular agent.

Intra-Amoeba Multiplication Induces Chemotaxis and Biofilm Colonization and Formation for Legionella

PubMed Central

Bigot, Renaud; Bertaux, Joanne; Frere, Jacques; Berjeaud, Jean-Marc

2013-01-01

Legionella pneumophila, a facultative intracellular bacterium, is the causative agent of legionellosis. In the environment this pathogenic bacterium colonizes the biofilms as well as amoebae, which provide a rich environment for the replication of Legionella. When seeded on pre-formed biofilms, L. pneumophila was able to establish and survive and was only found at the surface of the biofilms. Different phenotypes were observed when the L. pneumophila, used to implement pre-formed biofilms or to form mono-species biofilms, were cultivated in a laboratory culture broth or had grown intracellulary within the amoeba. Indeed, the bacteria, which developed within the amoeba, formed clusters when deposited on a solid surface. Moreover, our results demonstrate that multiplication inside the amoeba increased the capacity of L. pneumophila to produce polysaccharides and therefore enhanced its capacity to establish biofilms. Finally, it was shown that the clusters formed by L. pneumophila were probably related to the secretion of a chemotaxis molecular agent. PMID:24205008

The Fundamental Plane and the Surface Brightness Test for the Expansion of the Universe

NASA Astrophysics Data System (ADS)

Kjaergaard, Per; Jorgensen, Inger; Moles, Mariano

1993-12-01

We have determined the Petrosian radius, rη , and the enclosed mean surface brightness within the Petrosian radius, <μ>η, for 33 elliptical and S0 galaxies in the Coma cluster from new accurate CCD surface photometry. For the Petrosian parameter η = 1.39, rη and <μ>η are compared with the effective radius, re, and the effective mean surface brightness, <μ>e derived from fitting a de Vaucouleurs law. The fundamental plane (FP) expressed using rη and <μ>η is the same as the FP found by Jørgensen, Franx, & Kjaergaard (1993) using re and <μ>e. The FP can be used to predict the mean surface brightness within the effective radius or the corresponding Petrosian radius (η = 1.39) with an uncertainty of ±0.14 mag for Coma cluster ellipticals. Thus the FP, applied to clusters, appears to be a suitable tool for performing the surface brightness test (SBT) for the expansion of the universe. We suggest that instead of correcting individual galaxies to some standard conditions, e.g., the same metric radius, the fundamental plane itself should be considered the standard. It is argued that the metric size enclosing around 75% of the total light represents a reasonable compromise between resolution and faint level detection when performing the SBT. This radius could be derived as the Petrosian radius corresponding to η = 2.0 or from a global fit to that part of the observed profile which encompasses 75% of the total light. In case both small and large galaxies are well described by a de Vaucouleurs law the global fit can be performed on a smaller central part of the brightness profile. The use of the FP involves the time consuming determinations of velocity dispersions. We find that <μ>η (η = 1.39) can be predicted from the log rη alone with an accuracy of 0.3 mag for the Coma cluster ellipticals. Our discussion of the various error contributions to the predicted mean surface brightness for faint cluster ellipticals at redshifts z < 0.5 shows that the final error is probably dominated by extra scatter due to, e.g., environmental and evolutionary effects. Thus it might be possible that the use of velocity dispersions are not necessary. To get significant results for the SBT, clusters out to a redshift of approximately z = 0.3 have to be observed. For the most distant galaxies light levels down to about 25-26 mag arcsec-2 in the red and sizes as small as approximately 2" have to be accurately measured. We outline an observational program which will allow the control of the different sources of scatter, including cosmic evolution, producing conclusive results about the expansion of the universe.

Runoff initiation from falling raindrops - comparison of smooth impervious surface and asphalt pavements. Effects of surface inclination and texture.

NASA Astrophysics Data System (ADS)

Nezlobin, David; Pariente, Sarah; Lavee, Hanoch; Sachs, Eyal; Levenberg, Eyal

2017-04-01

The processes of runoff initiation on smooth impervious surfaces and various asphalt pavements are investigated in laboratory rain simulator experiments and outdoor sprinkling tests. Visual and FLIR observations indicate that runoff initiation is associated with coalescence of drop clusters on the surface and complex changes in micro-connectivity. Depending on surface inclination, several morphological regimes of flow initiation have been observed. In the case of very small inclination the runoff initiation is governed by critical merging of drop clusters on the surface and develops in broad flows (very abrupt, but delayed). For larger inclinations, the runoff occurs in rivulets or strongly directed flow threads. On asphalt pavements the runoff initiation is also strongly affected by pavement SVF (Surface Void Fraction), texture and even by the asphalt hydrophobicity. A simplified bi-level model of the pavement surface may explain principal differences in the runoff initiation on asphalts with small, intermediate and large SVF values. For small SVF (standard fresh asphalts) the runoff develops on the upper surface level, and filling of the surface voids is not always required (especially for the large inclinations). For intermediate SVF (considerably deteriorated asphalts) the runoff develops as well on the upper surface level, but only after considerable filling of the surface voids. Finally, on severely deteriorated asphalts (very large SVFs) the runoff develops on the "bottom" level of asphalt surface, after only partial filling of the surface voids. Other factors, such as drops splash and splitting, also affect the process of runoff initiation and explain rather considerable differences (sometimes of 2-3 mm rain depth) in the runoff thresholds on various non-porous asphalt pavements. Similar phenomena can be probably observed on certain types of rock outcrops.

Morphology of size-selected Ptn clusters on CeO2(111)

NASA Astrophysics Data System (ADS)

Shahed, Syed Mohammad Fakruddin; Beniya, Atsushi; Hirata, Hirohito; Watanabe, Yoshihide

2018-03-01

Supported Pt catalysts and ceria are well known for their application in automotive exhaust catalysts. Size-selected Pt clusters supported on a CeO2(111) surface exhibit distinct physical and chemical properties. We investigated the morphology of the size-selected Ptn (n = 5-13) clusters on a CeO2(111) surface using scanning tunneling microscopy at room temperature. Ptn clusters prefer a two-dimensional morphology for n = 5 and a three-dimensional (3D) morphology for n ≥ 6. We further observed the preference for a 3D tri-layer structure when n ≥ 10. For each cluster size, we quantitatively estimated the relative fraction of the clusters for each type of morphology. Size-dependent morphology of the Ptn clusters on the CeO2(111) surface was attributed to the Pt-Pt interaction in the cluster and the Pt-O interaction between the cluster and CeO2(111) surface. The results obtained herein provide a clear understanding of the size-dependent morphology of the Ptn clusters on a CeO2(111) surface.

Morphology of size-selected Ptn clusters on CeO2(111).

PubMed

Shahed, Syed Mohammad Fakruddin; Beniya, Atsushi; Hirata, Hirohito; Watanabe, Yoshihide

2018-03-21

Supported Pt catalysts and ceria are well known for their application in automotive exhaust catalysts. Size-selected Pt clusters supported on a CeO 2 (111) surface exhibit distinct physical and chemical properties. We investigated the morphology of the size-selected Pt n (n = 5-13) clusters on a CeO 2 (111) surface using scanning tunneling microscopy at room temperature. Pt n clusters prefer a two-dimensional morphology for n = 5 and a three-dimensional (3D) morphology for n ≥ 6. We further observed the preference for a 3D tri-layer structure when n ≥ 10. For each cluster size, we quantitatively estimated the relative fraction of the clusters for each type of morphology. Size-dependent morphology of the Pt n clusters on the CeO 2 (111) surface was attributed to the Pt-Pt interaction in the cluster and the Pt-O interaction between the cluster and CeO 2 (111) surface. The results obtained herein provide a clear understanding of the size-dependent morphology of the Pt n clusters on a CeO 2 (111) surface.

Simulation studies of glassy nanoclusters

NASA Astrophysics Data System (ADS)

Bowles, Richard

2015-03-01

Glassy materials are amorphous solids usually formed by rapidly cooling a liquid below its equilibrium freezing temperature, trapping the particles in a liquid-like structure at the glass transition temperature. While appearing throughout nature and industry, these systems continue to challenge the way we think about the dynamics and thermodynamics of condensed matter and a fundamental understanding of the glass state remains elusive. This talk describes molecular simulation studies of glassy behaviour in binary Lennard-Jones nanoclusters. We show that the relaxation dynamics of the clusters is nonuniform and the core of the cluster goes through a glass transition at higher temperatures than at the surface. As the nanoclusters are cooled, they also exhibit a fragile-strong crossover in their dynamics and we explore how this phenomena is linked to the potential energy landscape of the clusters. Finally, we compare the properties of nanoclusters formed through vapour condensation, directly to the glassy state, with those of glassy clusters formed through traditional supercooling. The condensation clusters are shown to form ultra-stable glassy states analogous to the ultra-stable glasses formed by thin film vapour deposition onto a cold substrate. In all, our work suggests that nanoscale clusters exhibit some unique glassy features, while also offering potential insights into the fundamental nature of the glass transition.

Ion-Ice Astrochemistry: Barrierless Low-Energy Deposition Pathways to HCOOH, CH3OH, and CO2 on Icy Grain Mantles from Precursor Cations

NASA Technical Reports Server (NTRS)

Woon, David E.

2011-01-01

A new family of very favorable reaction pathways is explored involving the deposition of ions on icy grain mantles with very low energies. Quantum chemical cluster calculations at the MP2/6-31+G** level in 4H2O clusters and at the B3LYP/6-31+G** level in 17H2O clusters indicate that HCO+ and CH3 + are able to react spontaneously with one of the water molecules in the cluster to form protonated formic acid (HCOOH2 +) and protonated methanol (CH3OH2 +), respectively. It is furthermore found that these initial adducts spontaneously transfer their excess protons to the cluster to form neutral formic acid and methanol, plus solvated hydronium, H3O+. In the final case, if a CO molecule is bound to the surface of the cluster, OH+ may react with it to form protonated carbon dioxide (HCO2 +), which then loses its proton to yield CO2 and H3O+. In the present model, all of these processes were found to occur with no barriers. Discussion includes the analogous gas phase processes, which have been considered in previous studies, as well as the competitive abstraction pathway for HCO(+) + H2O.

Coupling of Acoustic Cavitation with Dem-Based Particle Solvers for Modeling De-agglomeration of Particle Clusters in Liquid Metals

NASA Astrophysics Data System (ADS)

Manoylov, Anton; Lebon, Bruno; Djambazov, Georgi; Pericleous, Koulis

2017-11-01

The aerospace and automotive industries are seeking advanced materials with low weight yet high strength and durability. Aluminum and magnesium-based metal matrix composites with ceramic micro- and nano-reinforcements promise the desirable properties. However, larger surface-area-to-volume ratio in micro- and especially nanoparticles gives rise to van der Waals and adhesion forces that cause the particles to agglomerate in clusters. Such clusters lead to adverse effects on final properties, no longer acting as dislocation anchors but instead becoming defects. Also, agglomeration causes the particle distribution to become uneven, leading to inconsistent properties. To break up clusters, ultrasonic processing may be used via an immersed sonotrode, or alternatively via electromagnetic vibration. This paper combines a fundamental study of acoustic cavitation in liquid aluminum with a study of the interaction forces causing particles to agglomerate, as well as mechanisms of cluster breakup. A non-linear acoustic cavitation model utilizing pressure waves produced by an immersed horn is presented, and then applied to cavitation in liquid aluminum. Physical quantities related to fluid flow and quantities specific to the cavitation solver are passed to a discrete element method particles model. The coupled system is then used for a detailed study of clusters' breakup by cavitation.

An efficient approach for computing the geometrical optics field reflected from a numerically specified surface

NASA Technical Reports Server (NTRS)

Mittra, R.; Rushdi, A.

1979-01-01

An approach for computing the geometrical optic fields reflected from a numerically specified surface is presented. The approach includes the step of deriving a specular point and begins with computing the reflected rays off the surface at the points where their coordinates, as well as the partial derivatives (or equivalently, the direction of the normal), are numerically specified. Then, a cluster of three adjacent rays are chosen to define a 'mean ray' and the divergence factor associated with this mean ray. Finally, the ampilitude, phase, and vector direction of the reflected field at a given observation point are derived by associating this point with the nearest mean ray and determining its position relative to such a ray.

The behavior of small helium clusters near free surfaces in tungsten

NASA Astrophysics Data System (ADS)

Barashev, A. V.; Xu, H.; Stoller, R. E.

2014-11-01

The results of a computational study of helium-vacancy clusters in tungsten are reported. A recently developed atomistic kinetic Monte Carlo method employing empirical interatomic potentials was used to investigate the behavior of clusters composed of three interstitial-helium atoms near {1 1 1}, {1 1 0} and {1 0 0} free surfaces. Multiple configurations were examined and the local energy landscape was characterized to determine cluster mobility and the potential for interactions with the surface. The clusters were found to be highly mobile if far from the surface, but were attracted and bound to the surface when within a distance of a few lattice parameters. When near the surface, the clusters were transformed into an immobile configuration due to the creation of a Frenkel pair; the vacancy was incorporated into what became a He3-vacancy complex. The corresponding interstitial migrated to and became an adatom on the free surface. This process can contribute to He retention, and may be responsible for the observed deterioration of the plasma-exposed tungsten surfaces.

LiDAR observations of an Earth magmatic plumbing system as an analog for Venus and Mars distributed volcanism

NASA Astrophysics Data System (ADS)

Richardson, Jacob; Connor, Charles; Malservisi, Rocco; Bleacher, Jacob; Connor, Laura

2014-05-01

Clusters of tens to thousands of small volcanoes (diameters generally <30 km) are common features on the surface of Mars, Venus, and the Earth. These clusters may be described as distributed-style volcanism. Better characterizing the magmatic plumbing system of these clusters can constrain magma ascent processes as well as the regional magma production budget and heat flux beneath each cluster. Unfortunately, directly observing the plumbing systems of volcano clusters on Mars and Venus eludes our current geologic abilities. Because erosion exposes such systems at the Earth's surface, a better understanding of magmatic processes and migration can be achieved via field analysis. The terrestrial plumbing system of an eroded volcanic field may be a valuable planetary analog for Venus and Mars clusters. The magmatic plumbing system of a Pliocene-aged monogenetic volcanic field, emplaced at 0.8 km depth, is currently exposed as a sill and dike swarm in the San Rafael Desert of Central Utah, USA. The mafic bodies in this region intruded into Mesozoic sedimentary units and now make up the most erosion resistant units as sills, dikes, and plug-like conduits. Light Detection and Ranging (LiDAR) can identify volcanic units (sills, dikes, and conduits) at high resolution, both geomorphologically and with near infrared return intensity values. Two Terrestrial LiDAR Surveys and an Airborne LiDAR Survey have been carried out over the San Rafael volcanic swarm, producing a three dimensional point cloud over approximately 36 sq. km. From the point clouds of these surveys, 1-meter DEMs are produced and volcanic intrusions have been mapped. Here we present reconstructions of the volcanic instrusions of the San Rafael Swarm. We create this reconstruction by extrapolating mapped intrustions from the LiDAR surveys into a 3D space around the current surface. We compare the estimated intrusive volume to the estimated conduit density and estimates of extrusive volume at volcano clusters of similar density. The extrapolated reconstruction and conduit mapping provide a first-order estimate of the final intrustive/extrusive volume ratio for the now eroded volcanic field. Earth, Venus and Mars clusters are compared using Kernel Density Estimation (KDE) , which objectively compares cluster area, complexity, and vent density per sq. km. We show that Martian clusters are less dense than Venus clusters, which in turn are less dense than those on Earth. KDE and previous models of intrusive morphology for Mars and Venus are here used to calibrate the San Rafael plumbing system model to clusters on the two planets. The results from the calibrated Mars and Venus plumbing system models can be compared to previous estimates of magma budget and intrusive/extrusive ratios on Venus and Mars.

Significant Transient Mobility of Platinum Clusters via a Hot Precursor State on the Alumina Surface.

PubMed

Beniya, Atsushi; Hirata, Hirohito; Watanabe, Yoshihide

2016-11-17

Relaxation dynamics of hot metal clusters on oxide surfaces play a crucial role in a variety of physical and chemical processes. However, their transient mobility has not been investigated as much as other systems such as atoms and molecules on metal surfaces due to experimental difficulties. To study the role of the transient mobility of clusters on the oxide surface, we investigated the initial adsorption process of size-selected Pt clusters on a thin Al 2 O 3 film. Soft-landing the size-selected clusters while suppressing the thermal migration resulted in the transient migration controlling the initial adsorption states as an isolated and aggregated cluster, as revealed using scanning tunneling microscopy. We demonstrate that transient migration significantly contributes to the initial cluster adsorption process; the cross section for aggregation is seven times larger than the expected value from geometrical considerations, indicating that metal clusters are highly mobile during a energy dissipation process on the oxide surface.

Condensation and dissociation rates for gas phase metal clusters from molecular dynamics trajectory calculations

DOE PAGES

Yang, Huan; Goudeli, Eirini; Hogan, Christopher J.

2018-04-24

In gas phase synthesis systems, clusters form and grow via condensation, in which a monomer binds to an existing cluster. While a hard sphere equation is frequently used to predict the condensation rate coefficient, this equation neglects the influences of potential interactions and cluster internal energy on the condensation process. Here, we present a collision rate theory-Molecular Dynamics simulation approach to calculate condensation probabilities and condensation rate coefficients; we use this approach to examine atomic condensation onto 6-56 atom Au and Mg clusters. The probability of condensation depends upon the initial relative velocity ( v) between atom and cluster andmore » the initial impact parameter ( b). In all cases there is a well-defined region of b-v space where condensation is highly probable, and outside of which the condensation probability drops to zero. For Au clusters with more than 10 atoms, we find that at gas temperatures in the 300-1200 K range, the condensation rate coefficient exceeds the hard sphere rate coefficient by a factor of 1.5-2.0. Conversely, for Au clusters with 10 or fewer atoms, and for 14 atom and 28 atom Mg clusters, as cluster equilibration temperature increases the condensation rate coefficient drops to values below the hard sphere rate coefficient. Calculations also yield the self-dissociation rate coefficient, which is found to vary considerably with gas temperature. Finally, calculations results reveal that grazing (high b) atom-cluster collisions at elevated velocity (> 1000 m s -1) can result in the colliding atom rebounding (bounce) from the cluster surface or binding while another atom dissociates (replacement). In conclusion, the presented method can be applied in developing rate equations to predict material formation and growth rates in vapor phase systems.« less

Condensation and dissociation rates for gas phase metal clusters from molecular dynamics trajectory calculations.

PubMed

Yang, Huan; Goudeli, Eirini; Hogan, Christopher J

2018-04-28

In gas phase synthesis systems, clusters form and grow via condensation, in which a monomer binds to an existing cluster. While a hard-sphere equation is frequently used to predict the condensation rate coefficient, this equation neglects the influences of potential interactions and cluster internal energy on the condensation process. Here, we present a collision rate theory-molecular dynamics simulation approach to calculate condensation probabilities and condensation rate coefficients. We use this approach to examine atomic condensation onto 6-56-atom Au and Mg clusters. The probability of condensation depends upon the initial relative velocity (v) between atom and cluster and the initial impact parameter (b). In all cases, there is a well-defined region of b-v space where condensation is highly probable, and outside of which the condensation probability drops to zero. For Au clusters with more than 10 atoms, we find that at gas temperatures in the 300-1200 K range, the condensation rate coefficient exceeds the hard-sphere rate coefficient by a factor of 1.5-2.0. Conversely, for Au clusters with 10 or fewer atoms and for 14- and 28-atom Mg clusters, as cluster equilibration temperature increases, the condensation rate coefficient drops to values below the hard-sphere rate coefficient. Calculations also yield the self-dissociation rate coefficient, which is found to vary considerably with gas temperature. Finally, calculations results reveal that grazing (high b) atom-cluster collisions at elevated velocity (>1000 m s -1 ) can result in the colliding atom rebounding (bounce) from the cluster surface or binding while another atom dissociates (replacement). The presented method can be applied in developing rate equations to predict material formation and growth rates in vapor phase systems.

Condensation and dissociation rates for gas phase metal clusters from molecular dynamics trajectory calculations

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

Yang, Huan; Goudeli, Eirini; Hogan, Christopher J.

In gas phase synthesis systems, clusters form and grow via condensation, in which a monomer binds to an existing cluster. While a hard sphere equation is frequently used to predict the condensation rate coefficient, this equation neglects the influences of potential interactions and cluster internal energy on the condensation process. Here, we present a collision rate theory-Molecular Dynamics simulation approach to calculate condensation probabilities and condensation rate coefficients; we use this approach to examine atomic condensation onto 6-56 atom Au and Mg clusters. The probability of condensation depends upon the initial relative velocity ( v) between atom and cluster andmore » the initial impact parameter ( b). In all cases there is a well-defined region of b-v space where condensation is highly probable, and outside of which the condensation probability drops to zero. For Au clusters with more than 10 atoms, we find that at gas temperatures in the 300-1200 K range, the condensation rate coefficient exceeds the hard sphere rate coefficient by a factor of 1.5-2.0. Conversely, for Au clusters with 10 or fewer atoms, and for 14 atom and 28 atom Mg clusters, as cluster equilibration temperature increases the condensation rate coefficient drops to values below the hard sphere rate coefficient. Calculations also yield the self-dissociation rate coefficient, which is found to vary considerably with gas temperature. Finally, calculations results reveal that grazing (high b) atom-cluster collisions at elevated velocity (> 1000 m s -1) can result in the colliding atom rebounding (bounce) from the cluster surface or binding while another atom dissociates (replacement). In conclusion, the presented method can be applied in developing rate equations to predict material formation and growth rates in vapor phase systems.« less

Condensation and dissociation rates for gas phase metal clusters from molecular dynamics trajectory calculations

NASA Astrophysics Data System (ADS)

Yang, Huan; Goudeli, Eirini; Hogan, Christopher J.

2018-04-01

In gas phase synthesis systems, clusters form and grow via condensation, in which a monomer binds to an existing cluster. While a hard-sphere equation is frequently used to predict the condensation rate coefficient, this equation neglects the influences of potential interactions and cluster internal energy on the condensation process. Here, we present a collision rate theory-molecular dynamics simulation approach to calculate condensation probabilities and condensation rate coefficients. We use this approach to examine atomic condensation onto 6-56-atom Au and Mg clusters. The probability of condensation depends upon the initial relative velocity (v) between atom and cluster and the initial impact parameter (b). In all cases, there is a well-defined region of b-v space where condensation is highly probable, and outside of which the condensation probability drops to zero. For Au clusters with more than 10 atoms, we find that at gas temperatures in the 300-1200 K range, the condensation rate coefficient exceeds the hard-sphere rate coefficient by a factor of 1.5-2.0. Conversely, for Au clusters with 10 or fewer atoms and for 14- and 28-atom Mg clusters, as cluster equilibration temperature increases, the condensation rate coefficient drops to values below the hard-sphere rate coefficient. Calculations also yield the self-dissociation rate coefficient, which is found to vary considerably with gas temperature. Finally, calculations results reveal that grazing (high b) atom-cluster collisions at elevated velocity (>1000 m s-1) can result in the colliding atom rebounding (bounce) from the cluster surface or binding while another atom dissociates (replacement). The presented method can be applied in developing rate equations to predict material formation and growth rates in vapor phase systems.

Automated discovery and construction of surface phase diagrams using machine learning

DOE PAGES

Ulissi, Zachary W.; Singh, Aayush R.; Tsai, Charlie; ...

2016-08-24

Surface phase diagrams are necessary for understanding surface chemistry in electrochemical catalysis, where a range of adsorbates and coverages exist at varying applied potentials. These diagrams are typically constructed using intuition, which risks missing complex coverages and configurations at potentials of interest. More accurate cluster expansion methods are often difficult to implement quickly for new surfaces. We adopt a machine learning approach to rectify both issues. Using a Gaussian process regression model, the free energy of all possible adsorbate coverages for surfaces is predicted for a finite number of adsorption sites. Our result demonstrates a rational, simple, and systematic approachmore » for generating accurate free-energy diagrams with reduced computational resources. Finally, the Pourbaix diagram for the IrO 2(110) surface (with nine coverages from fully hydrogenated to fully oxygenated surfaces) is reconstructed using just 20 electronic structure relaxations, compared to approximately 90 using typical search methods. Similar efficiency is demonstrated for the MoS 2 surface.« less

Bridging Zirconia Nodes within a Metal–Organic Framework via Catalytic Ni-Hydroxo Clusters to Form Heterobimetallic Nanowires

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

Platero-Prats, Ana E.; League, Aaron B.; Bernales, Varinia

Metal-organic frameworks (MOFs), with their well-ordered pore networks and tunable surface chemistries, offer a versatile platform for preparing well-defined nanostructures wherein functionality such as catalysis can be incorporated. Notably, atomic layer deposition (ALD) in MOFs has recently emerged as a versatile approach to functionalize MOF surfaces with a wide variety of catalytic metal-oxo species. Understanding the structure of newly deposited species and how they are tethered within the MOF is critical to understanding how these components couple to govern the active material properties. By combining local and long-range structure probes, including X-ray absorption spectroscopy, pair distribution function analysis and differencemore » envelope density analysis, with electron microscopy imag-ing and computational modeling, we resolve the precise atomic structure of metal-oxo species deposited in the MOF NU-1000 through ALD. These analyses demonstrate that deposition of NiO xH y clusters occurs selectively within the smallest pores of NU-1000, between the zirconia nodes, serving to connect these nodes along the c-direction to yield hetero-bimetallic metal-oxo nanowires. Finally, this bridging motif perturbs the NU-1000 framework structure, drawing the zirconia nodes closer together, and also underlies the sintering-resistance of these clusters during the hydrogenation of light olefins.« less

Bridging Zirconia Nodes within a Metal–Organic Framework via Catalytic Ni-Hydroxo Clusters to Form Heterobimetallic Nanowires

DOE PAGES

Platero-Prats, Ana E.; League, Aaron B.; Bernales, Varinia; ...

2017-07-11

Metal-organic frameworks (MOFs), with their well-ordered pore networks and tunable surface chemistries, offer a versatile platform for preparing well-defined nanostructures wherein functionality such as catalysis can be incorporated. Notably, atomic layer deposition (ALD) in MOFs has recently emerged as a versatile approach to functionalize MOF surfaces with a wide variety of catalytic metal-oxo species. Understanding the structure of newly deposited species and how they are tethered within the MOF is critical to understanding how these components couple to govern the active material properties. By combining local and long-range structure probes, including X-ray absorption spectroscopy, pair distribution function analysis and differencemore » envelope density analysis, with electron microscopy imag-ing and computational modeling, we resolve the precise atomic structure of metal-oxo species deposited in the MOF NU-1000 through ALD. These analyses demonstrate that deposition of NiO xH y clusters occurs selectively within the smallest pores of NU-1000, between the zirconia nodes, serving to connect these nodes along the c-direction to yield hetero-bimetallic metal-oxo nanowires. Finally, this bridging motif perturbs the NU-1000 framework structure, drawing the zirconia nodes closer together, and also underlies the sintering-resistance of these clusters during the hydrogenation of light olefins.« less

Magnetic phase diagram and critical behavior of electron-doped LaxCa1-xMnO3(0⩽x⩽0.25) nanoparticles

NASA Astrophysics Data System (ADS)

Wang, Yang; Fan, Hong Jin

2011-06-01

A comparative study of electron-doped perovskite manganites LaxCa1-xMnO3 (0 ⩽ x ⩽ 0.25) in nanoparticle and bulk form is reported. The bulks and nanoparticles exhibit different magnetic evolutions. Overall with increasing x, the bulks have a phase-separated ground state with ferromagnetic (FM) clusters and antiferromagnetic (AFM) matrix coexisting. The FM clusters gradually grow, and the magnetization M peaks at x= 0.1. Subsequently, charge-ordering (CO) or local CO occurs, which suppresses the increase in FM clusters but favors the development of antiferromagnetism so M starts to decrease. Finally the system becomes a homogeneous AFM state at x > 0.18. For the nanoparticles in the range of 0 ⩽ x ⩽ 0.1, the ground state is similar to that of the bulks, but M is slightly increased because of a surface ferromagnetism. Nevertheless because of the structure distortion induced by surface pressure and the size effect, CO does not occur in the nanoparticles. Consequently, the ferromagnetism still gradually develops at x > 0.1 and thus M monotonously rises. M reaches a maximum at x= 0.18, after which the competition between ferromagnetism and antiferromagnetism induces a cluster-glass (CG) state. On the basis of these observations the phase diagrams for both bulks and nanoparticles are established. For the nanoparticles that display enhanced ferromagnetism the critical behavior analysis indicates that they fall into a three-dimensional (3D) Heisenberg ferromagnet class.

Charge Retention by Monodisperse Gold Clusters on Surfaces Prepared Using Soft Landing of Mass Selected Ions

NASA Astrophysics Data System (ADS)

Johnson, Grant; Priest, Thomas; Laskin, Julia

2012-02-01

Monodisperse gold clusters have been prepared on surfaces in different charge states through soft landing of mass-selected ions. Gold clusters were synthesized in methanol solution by reduction of a gold precursor with a weak reducing agent in the presence of a diphosphine capping ligand. Electrospray ionization was used to introduce the clusters into the gas-phase and mass-selection was employed to isolate a single ionic cluster species which was delivered to surfaces at well controlled kinetic energies. Using in-situ time of flight secondary ion mass spectrometry (SIMS) it is demonstrated that the cluster retains its 3+ charge state when soft landed onto the surface of a fluorinated self assembled monolayer on gold. In contrast, when deposited onto carboxylic acid terminated and conventional alkyl thiol surfaces on gold the clusters exhibit larger relative abundances of the 2+ and 1+ charge states, respectively. The kinetics of charge reduction on the surface have been investigated using in-situ Fourier Transform Ion Cyclotron Resonance SIMS. It is shown that an extremely slow interfacial charge reduction occurs on the fluorinated monolayer surface while an almost instantaneous neutralization takes place on the surface of the alkyl thiol monolayer. Our results demonstrate that the size and charge state of small gold clusters on surfaces, both of which exert a dramatic influence on their chemical and physical properties, may be tuned through soft landing of mass-selected ions onto selected substrates.

Density functional theory study on the metal-support interaction between a Au9 cluster and an anatase TiO2(001) surface.

PubMed

Jiang, Zong-You; Zhao, Zong-Yan

2017-08-23

Noble metals supported on TiO 2 surfaces have shown extraordinary photocatalytic properties in many important processes such as hydrogenation, water splitting, degradation of hazards, and so on. Using density functional theory calculations, this work has systematically investigated the microstructure and electronic structure of three different Au 9 isomers loaded on anatase TiO 2 (001) surface. The calculated results show that the interaction between the Au 9 cluster and the TiO 2 support is closely related to the adsorption site and the stability of the Au 9 cluster in the gas phase. The adsorption energy of the 2D configuration is larger than that of the 3D configuration of the Au 9 cluster, owing to the stronger interactions between more adsorption sites. The stable adsorption site for Au 9 clusters deposited on the anatase TiO 2 (001) surface tends to be the O 2c -O 2c hollow site. The presentation of the MIGS of the Au 9 cluster, the disappearance of surface states of the TiO 2 (001) surface, and the shifting of the Fermi level from the top of the valence band to the bottom of the conduction band suggest strong interactions between the Au 9 clusters and the TiO 2 (001) surface. Importantly, the electron transfer from the Au 9 clusters to the TiO 2 support occurs mainly through Au-O 2c interactions, which are mainly localized at the contact layer of the Au 9 clusters. These conclusions are useful to understand various physical and chemical properties of noble metal clusters loaded onto an oxide surface, and helpful to design novel metal/semiconductor functional composite materials and devices.

A Constraint-Based Approach to Acquisition of Word-Final Consonant Clusters in Turkish Children

ERIC Educational Resources Information Center

Gokgoz-Kurt, Burcu

2017-01-01

The current study provides a constraint-based analysis of L1 word-final consonant cluster acquisition in Turkish child language, based on the data originally presented by Topbas and Kopkalli-Yavuz (2008). The present analysis was done using [?]+obstruent consonant cluster acquisition. A comparison of Gradual Learning Algorithm (GLA) under…

Nanoparticle Clusters: Assembly and Control Over Internal Order, Current Capabilities, and Future Potential.

PubMed

Stolarczyk, Jacek K; Deak, Andras; Brougham, Dermot F

2016-07-01

The current state of the art in the use of colloidal methods to form nanoparticle assemblies, or clusters (NPCs) is reviewed. The focus is on the two-step approach, which exploits the advantages of bottom-up wet chemical NP synthesis procedures, with subsequent colloidal destabilization to trigger assembly in a controlled manner. Recent successes in the application of functional NPCs with enhanced emergent collective properties for a wide range of applications, including in biomedical detection, surface enhanced Raman scattering (SERS) enhancement, photocatalysis, and light harvesting, are highlighted. The role of the NP-NP interactions in the formation of monodisperse ordered clusters is described and the different assembly processes from a wide range of literature sources are classified according to the nature of the perturbation from the initial equilibrium state (dispersed NPs). Finally, the future for the field and the anticipated role of computational approaches in developing next-generation functional NPCs are briefly discussed. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Bohman-Frieze-Wormald model on the lattice, yielding a discontinuous percolation transition

NASA Astrophysics Data System (ADS)

Schrenk, K. J.; Felder, A.; Deflorin, S.; Araújo, N. A. M.; D'Souza, R. M.; Herrmann, H. J.

2012-03-01

The BFW model introduced by Bohman, Frieze, and Wormald [Random Struct. Algorithms1042-983210.1002/rsa.20038, 25, 432 (2004)], and recently investigated in the framework of discontinuous percolation by Chen and D'Souza [Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.106.115701 106, 115701 (2011)], is studied on the square and simple-cubic lattices. In two and three dimensions, we find numerical evidence for a strongly discontinuous transition. In two dimensions, the clusters at the threshold are compact with a fractal surface of fractal dimension df=1.49±0.02. On the simple-cubic lattice, distinct jumps in the size of the largest cluster are observed. We proceed to analyze the tree-like version of the model, where only merging bonds are sampled, for dimension two to seven. The transition is again discontinuous in any considered dimension. Finally, the dependence of the cluster-size distribution at the threshold on the spatial dimension is also investigated.

Laser-induced selective metallization of polypropylene doped with multiwall carbon nanotubes

NASA Astrophysics Data System (ADS)

Ratautas, Karolis; Gedvilas, Mindaugas; Stankevičiene, Ina; Jagminienė, Aldona; Norkus, Eugenijus; Pira, Nello Li; Sinopoli, Stefano; Račiukaitis, Gediminas

2017-08-01

Moulded interconnect devices (MID) offer the material, weight and cost saving by integration electronic circuits directly into polymeric components used in automotive and other consumer products. Lasers are used to write circuits directly by modifying the surface of polymers followed by an electroless metal plating. A new composite material - the polypropylene doped with multiwall carbon nanotubes was developed for the laser-induced selective metallization. Mechanism of surface activation by laser irradiation was investigated in details utilising pico- and nanoseconds lasers. Deposition of copper was performed in the autocatalytic electroless plating bath. The laser-activated polymer surfaces have been studied using the Raman spectroscopy and scanning electron microscope (SEM). Microscopic images revealed that surface becomes active only after its melting by a laser. Alterations in the Raman spectra of the D and G bands indicated the clustering of carbon additives in the composite material. Optimal laser parameters for the surface activation were found by measuring a sheet resistance of the finally metal-plated samples. A spatially selective copper plating was achieved with the smallest conductor line width of 22 μm at the laser scanning speed of 3 m/s and the pulse repetition rate of 100 kHz. Finally, the technique was validated by making functional electronic circuits by this MID approach.

Self-Assembled Gold Nano-Ripple Formation by Gas Cluster Ion Beam Bombardment.

PubMed

Tilakaratne, Buddhi P; Chen, Quark Y; Chu, Wei-Kan

2017-09-08

In this study, we used a 30 keV argon cluster ion beam bombardment to investigate the dynamic processes during nano-ripple formation on gold surfaces. Atomic force microscope analysis shows that the gold surface has maximum roughness at an incident angle of 60° from the surface normal; moreover, at this angle, and for an applied fluence of 3 × 10 16 clusters/cm², the aspect ratio of the nano-ripple pattern is in the range of ~50%. Rutherford backscattering spectrometry analysis reveals a formation of a surface gradient due to prolonged gas cluster ion bombardment, although the surface roughness remains consistent throughout the bombarded surface area. As a result, significant mass redistribution is triggered by gas cluster ion beam bombardment at room temperature. Where mass redistribution is responsible for nano-ripple formation, the surface erosion process refines the formed nano-ripple structures.

Structural parameters from ground-based observations of newly discovered globular clusters in NGC 5128

NASA Astrophysics Data System (ADS)

Gómez, M.; Geisler, D.; Harris, W. E.; Richtler, T.; Harris, G. L. H.; Woodley, K. A.

2006-03-01

We have investigated a number of globular cluster candidates from a recent wide-field study by Harris et al. (2004a, AJ, 128, 712) of the giant elliptical galaxy NGC 5128. We used the Magellan I telescope + MagIC camera under excellent seeing conditions (0.3 arcsec-0.6 arcsec) and obtained very high resolution images for a sample of 44 candidates. Of these, 15 appear to be bonafide globular clusters in NGC 5128 while the rest are either foreground stars or background galaxies. We also serendipitously discovered 18 new cluster candidates in the same fields. Our images allow us to study the light profiles of the likely clusters, all of which are well resolved. This is the first ground-based study of structural parameters for globular clusters outside the Local Group. We compare the psf-deconvolved profiles with King models and derive structural parameters, ellipticities and surface brightnesses. We compare the derived structural properties with those of other well-studied globular cluster systems. In general, our clusters are similar in size, ellipticity, core radius and central surface brightness to their counterparts in other galaxies, in particular those in NGC 5128 observed with HST by Harris et al. (2002, AJ, 124, 1435). However, our clusters extend to higher ellipticities and larger half-light radii than their Galactic counterparts, as do the Harris et al. sample. Combining our results with those of Harris et al. fills in the gaps previously existing in rh - MV parameter space and indicates that any substantial difference between presumed distinct cluster types in this diagram, including for example the Faint Fuzzies of Larsen & Brodie (2000, AJ, 120, 2938) and the "extended, luminous" M 31 clusters of Huxor et al. (2005, MNRAS, 360, 1007) is now removed and that clusters form a continuum in this diagram. Indeed, this continuum now extends to the realm of the Ultra Compact Dwarfs. The metal-rich clusters in our sample have half-light radii that are almost twice as large in the mean as their metal-poor counterparts, at odds with the generally accepted trend. The possibility exists that this result could be due in part to contamination by background galaxies. We have carried out additional analysis to quantify this contamination. This shows that, although galaxies cannot be easily told apart from clusters in some of the structural diagrams, the combination of excellent image quality and Washington photometry should limit the contamination to roughly 10% of the population of cluster candidates. Finally, our discovery of a substantial number of new cluster candidates in the relatively distant regions of the NGC 5128 halo suggests that current values of the total number of globular clusters may be underestimates.

FAST TRACK COMMUNICATION: Poly(methyl methacrylate)-palladium clusters nanocomposite formation by supersonic cluster beam deposition: a method for microstructured metallization of polymer surfaces

NASA Astrophysics Data System (ADS)

Ravagnan, Luca; Divitini, Giorgio; Rebasti, Sara; Marelli, Mattia; Piseri, Paolo; Milani, Paolo

2009-04-01

Nanocomposite films were fabricated by supersonic cluster beam deposition (SCBD) of palladium clusters on poly(methyl methacrylate) (PMMA) surfaces. The evolution of the electrical conductance with cluster coverage and microscopy analysis show that Pd clusters are implanted in the polymer and form a continuous layer extending for several tens of nanometres beneath the polymer surface. This allows the deposition, using stencil masks, of cluster-assembled Pd microstructures on PMMA showing a remarkably high adhesion compared with metallic films obtained by thermal evaporation. These results suggest that SCBD is a promising tool for the fabrication of metallic microstructures on flexible polymeric substrates.

Energetics and magnetic properties of V-doped MgO bulk and (001) surface: A GGA, GGA+U , and hybrid density functional study

NASA Astrophysics Data System (ADS)

Århammar, C.; Moyses Araujo, C.; Rao, K. V.; Norgren, Susanne; Johansson, Börje; Ahuja, Rajeev

2010-10-01

In this work, a first-principles study of the energetic and magnetic properties of V-doped MgO is presented, where both the bulk and (001) surface were investigated. It is found that V assumes a high-spin state with a local moment of about 3μB . In the bulk, the interaction between these local moments is very short ranged and the antiferromagnetic (AFM) ordering is energetically more favorable. The formation of V-VMg-V defect clusters is found to weaken the antiferromagnetic coupling in bulk MgO, degenerating the AFM and ferromagnetic state. However, these clusters are high in energy and will not form at equilibrium conditions. By employing the GGA+U approach, with U=5eV , the V3d states on the (001) surface are shifted below the Fermi level, and a reasonable surface geometry was achieved. A calculation with the hybrid HSE03 functional, contradicts the GGA+U results, indicating that the V-MgO surface should be metallic at this concentration. From the energetics it is concluded that, at the modeled concentration, VxOy phases will limit the solubility of V in MgO at equilibrium conditions, which is in agreement with previous experimental findings. In order to achieve higher concentrations of V, an off-equilibrium synthesis method is needed. Finally, we find that the formation energy of V at the surface is considerably higher than in the bulk and V is thus expected to diffuse from the surface into the bulk of MgO.

Spatiotemporal source analysis in scalp EEG vs. intracerebral EEG and SPECT: a case study in a 2-year-old child.

PubMed

Aarabi, A; Grebe, R; Berquin, P; Bourel Ponchel, E; Jalin, C; Fohlen, M; Bulteau, C; Delalande, O; Gondry, C; Héberlé, C; Moullart, V; Wallois, F

2012-06-01

This case study aims to demonstrate that spatiotemporal spike discrimination and source analysis are effective to monitor the development of sources of epileptic activity in time and space. Therefore, they can provide clinically useful information allowing a better understanding of the pathophysiology of individual seizures with time- and space-resolved characteristics of successive epileptic states, including interictal, preictal, postictal, and ictal states. High spatial resolution scalp EEGs (HR-EEG) were acquired from a 2-year-old girl with refractory central epilepsy and single-focus seizures as confirmed by intracerebral EEG recordings and ictal single-photon emission computed tomography (SPECT). Evaluation of HR-EEG consists of the following three global steps: (1) creation of the initial head model, (2) automatic spike and seizure detection, and finally (3) source localization. During the source localization phase, epileptic states are determined to allow state-based spike detection and localization of underlying sources for each spike. In a final cluster analysis, localization results are integrated to determine the possible sources of epileptic activity. The results were compared with the cerebral locations identified by intracerebral EEG recordings and SPECT. The results obtained with this approach were concordant with those of MRI, SPECT and distribution of intracerebral potentials. Dipole cluster centres found for spikes in interictal, preictal, ictal and postictal states were situated an average of 6.3mm from the intracerebral contacts with the highest voltage. Both amplitude and shape of spikes change between states. Dispersion of the dipoles was higher in the preictal state than in the postictal state. Two clusters of spikes were identified. The centres of these clusters changed position periodically during the various epileptic states. High-resolution surface EEG evaluated by an advanced algorithmic approach can be used to investigate the spatiotemporal characteristics of sources located in the epileptic focus. The results were validated by standard methods, ensuring good spatial resolution by MRI and SPECT and optimal temporal resolution by intracerebral EEG. Surface EEG can be used to identify different spike clusters and sources of the successive epileptic states. The method that was used in this study will provide physicians with a better understanding of the pathophysiological characteristics of epileptic activities. In particular, this method may be useful for more effective positioning of implantable intracerebral electrodes. Copyright © 2011 Elsevier Masson SAS. All rights reserved.

Germ cell cluster organization and oogenesis in the tardigrade Dactylobiotus parthenogeneticus Bertolani, 1982 (Eutardigrada, Murrayidae).

PubMed

Poprawa, Izabela; Hyra, Marta; Rost-Roszkowska, Magdalena Maria

2015-07-01

Germ cell cluster organization and the process of oogenesis in Dactylobiotus parthenogeneticus have been described using transmission electron microscopy and light microscopy. The reproductive system of D. parthenogeneticus is composed of a single, sac-like, meroistic ovary and a single oviduct that opens into the cloaca. Two zones can be distinguished in the ovary: a small germarium that is filled with oogonia and a vitellarium that is filled with germ cell clusters. The germ cell cluster, which has the form of a modified rosette, consists of eight cells that are interconnected by stable cytoplasmic bridges. The cell that has the highest number of stable cytoplasmic bridges (four bridges) finally develops into the oocyte, while the remaining cells become trophocytes. Vitellogenesis of a mixed type occurs in D. parthenogeneticus. One part of the yolk material is produced inside the oocyte (autosynthesis), while the second part is synthesized in the trophocytes and transported to the oocyte through the cytoplasmic bridges. The eggs are covered with two envelopes: a thin vitelline envelope and a three-layered chorion. The surface of the chorion forms small conical processes, the shape of which is characteristic for the species that was examined. In our paper, we present the first report on the rosette type of germ cell clusters in Parachela.

Tantalum induced butterfly-like clusters on Si (111)-7 × 7 surface: STM/STS study at low coverage

NASA Astrophysics Data System (ADS)

Shukrynau, Pavel; Mutombo, Pingo; Švec, Martin; Hietschold, Michael; Cháb, Vladimír

2012-02-01

The adsorption of the small amounts of tantalum on Si (111)-7 × 7 reconstructed surface is investigated systematically using scanning tunneling microscopy and tunneling spectroscopy combined with first-principles density functional theory calculations. We find out that the moderate annealing of the Ta covered surface results in the formation of clusters of the butterfly-like shape. The clusters are sporadically distributed over the surface and their density is metal coverage dependent. Filled and empty state STM images of the clusters differ strongly suggesting the existence of covalent bonds within the cluster. Tunneling spectroscopy measurements reveal small energy gap, showing semiconductor-like behavior of the constituent atoms. The cluster model based on experimental images and theoretical calculations has been proposed and discussed. Presented results show that Ta joins the family of adsorbates, that are known to form magic clusters on Si (111)-7 × 7, but its magic cluster has the structural and electronic properties that are different from those reported before.

Real time dynamics of Si magic clusters mediating phase transformation: Si(111)-(1 × 1) to (7 × 7) reconstruction revisited

NASA Astrophysics Data System (ADS)

Ong, Wei Jie; Tok, Eng Soon

2012-07-01

Using Scanning Tunneling Microscope (STM), we show that the surface undergoes phase transformation from disordered "1 × 1" to (7 × 7) reconstruction which is mediated by the formation of Si magic clusters. Mono-disperse Si magic clusters of size ~ 13.5 ± 0.5 Å can be formed by heating the Si(111) surface to 1200 °C and quenching it to room temperature at cooling rates of at least 100 °C/min. The structure consists of 3 tetra-clusters of size ~ 4.5 Ǻ similar to the Si magic clusters that were formed from Si adatoms deposited by Si solid source on Si(111)-(7 × 7) [1]. Using real time STM scanning to probe the surface at ~ 400 °C, we show that Si magic clusters pop up from the (1 × 1) surface and form spontaneously during the phase transformation. This is attributed to the difference in atomic density between "disordered 1 × 1" and (7 × 7) surface structures which lead to the release of excess Si atoms onto the surface as magic clusters.

Mobility of large clusters on a semiconductor surface: Kinetic Monte Carlo simulation results

NASA Astrophysics Data System (ADS)

M, Esen; A, T. Tüzemen; M, Ozdemir

2016-01-01

The mobility of clusters on a semiconductor surface for various values of cluster size is studied as a function of temperature by kinetic Monte Carlo method. The cluster resides on the surface of a square grid. Kinetic processes such as the diffusion of single particles on the surface, their attachment and detachment to/from clusters, diffusion of particles along cluster edges are considered. The clusters considered in this study consist of 150-6000 atoms per cluster on average. A statistical probability of motion to each direction is assigned to each particle where a particle with four nearest neighbors is assumed to be immobile. The mobility of a cluster is found from the root mean square displacement of the center of mass of the cluster as a function of time. It is found that the diffusion coefficient of clusters goes as D = A(T)Nα where N is the average number of particles in the cluster, A(T) is a temperature-dependent constant and α is a parameter with a value of about -0.64 < α < -0.75. The value of α is found to be independent of cluster sizes and temperature values (170-220 K) considered in this study. As the diffusion along the perimeter of the cluster becomes prohibitive, the exponent approaches a value of -0.5. The diffusion coefficient is found to change by one order of magnitude as a function of cluster size.

Nanoparticles in Mesostructured Polymers: Stabilizations and Morphology Selection

NASA Astrophysics Data System (ADS)

Kim, Jaeup; O'Shaughnessy, Ben

2002-03-01

A major challenge in the rapidly developing field of nano-materials is finding ways to create delicate spatial arrangements of nano-sized particles. Nanostructured polymer phases and ultrathin polymer films offer potential templates to spontaneously generate this spatial organization. Here we present theory of such systems. Our conclusions are as follows. (1) Nanoparticles tending to aggregate into clusters under van der Waals attractions may be stabilized in a stretched polymer environment as offered by tethered thin film brushes or lamellar diblock phases. By extending the hydrodynamic analogy of Williams and Pincus to the real case of the end-annealed Semenov brush, we show cluster formation is strongly influenced: disc-shaped clusters are suppressed in favor of extended cylindrical forms. (2) The final morphology of extended nanoparticle aggregates depends on the polymer environment. If the nanoparticle/air/polymer surface tensions and the degree of chain stretching satisfy certain conditions, the polymer media selects the length scale of nanoparticle clusters. This offers the possibility of tuning nanoparticle aggregate morphology by suitable choice of polymeric media. Our predictions are consistent with experiments at Columbia by Levicky, Durning, Cerise and Liu demonstrating nanoparticle stabilization and morphology selection in ultrathin end-tethered polymer films.

The preparation and characterization of novel Pt/C electrocatalysts with controlled porosity and cluster size

DOE PAGES

Coker, Eric N.; Steen, William A.; Miller, Jeffrey T.; ...

2007-05-23

Small platinum clusters have been prepared in zeolite hosts through ion exchange and controlled calcination/reduction processes. In order to enable electrochemical application, the pores of the Pt-zeolite were filled with electrically conductive carbon via infiltration with carbon precursors, polymerization, and pyrolysis. The zeolite host was then removed by acid washing, to leave a Pt/C electrocatalyst possessing quasi-zeolitic porosity and Pt clusters of well-controlled size. The electrocatalysts were characterized by TEM, XRD, EXAFS, nitrogen adsorption and electrochemical techniques. Depending on the synthesis conditions, average Pt cluster sizes in the Pt/C catalysts ranged from 1.3 to 2.0 nm. The presence of orderedmore » porosity/structure in the catalysts was evident in TEM images as lattice fringes, and in XRD as a low-angle diffraction peak with d-spacing similar to the parent zeolite. The catalysts possess micro- and meso-porosity, with pore size distributions that depend upon synthesis variables. Finally, electroactive surface areas as high as 112 m 2 g Pt -1 have been achieved in Pt/C electrocatalysts which show oxygen reduction performance comparable to standard industrial catalysts.« less

Clustering on Magnesium Surfaces - Formation and Diffusion Energies.

PubMed

Chu, Haijian; Huang, Hanchen; Wang, Jian

2017-07-12

The formation and diffusion energies of atomic clusters on Mg surfaces determine the surface roughness and formation of faulted structure, which in turn affect the mechanical deformation of Mg. This paper reports first principles density function theory (DFT) based quantum mechanics calculation results of atomic clustering on the low energy surfaces {0001} and [Formula: see text]. In parallel, molecular statics calculations serve to test the validity of two interatomic potentials and to extend the scope of the DFT studies. On a {0001} surface, a compact cluster consisting of few than three atoms energetically prefers a face-centered-cubic stacking, to serve as a nucleus of stacking fault. On a [Formula: see text], clusters of any size always prefer hexagonal-close-packed stacking. Adatom diffusion on surface [Formula: see text] is high anisotropic while isotropic on surface (0001). Three-dimensional Ehrlich-Schwoebel barriers converge as the step height is three atomic layers or thicker. Adatom diffusion along steps is via hopping mechanism, and that down steps is via exchange mechanism.

Gradual unlocking of plate boundary controlled initiation of the 2014 Iquique earthquake.

PubMed

Schurr, Bernd; Asch, Günter; Hainzl, Sebastian; Bedford, Jonathan; Hoechner, Andreas; Palo, Mauro; Wang, Rongjiang; Moreno, Marcos; Bartsch, Mitja; Zhang, Yong; Oncken, Onno; Tilmann, Frederik; Dahm, Torsten; Victor, Pia; Barrientos, Sergio; Vilotte, Jean-Pierre

2014-08-21

On 1 April 2014, Northern Chile was struck by a magnitude 8.1 earthquake following a protracted series of foreshocks. The Integrated Plate Boundary Observatory Chile monitored the entire sequence of events, providing unprecedented resolution of the build-up to the main event and its rupture evolution. Here we show that the Iquique earthquake broke a central fraction of the so-called northern Chile seismic gap, the last major segment of the South American plate boundary that had not ruptured in the past century. Since July 2013 three seismic clusters, each lasting a few weeks, hit this part of the plate boundary with earthquakes of increasing peak magnitudes. Starting with the second cluster, geodetic observations show surface displacements that can be associated with slip on the plate interface. These seismic clusters and their slip transients occupied a part of the plate interface that was transitional between a fully locked and a creeping portion. Leading up to this earthquake, the b value of the foreshocks gradually decreased during the years before the earthquake, reversing its trend a few days before the Iquique earthquake. The mainshock finally nucleated at the northern end of the foreshock area, which skirted a locked patch, and ruptured mainly downdip towards higher locking. Peak slip was attained immediately downdip of the foreshock region and at the margin of the locked patch. We conclude that gradual weakening of the central part of the seismic gap accentuated by the foreshock activity in a zone of intermediate seismic coupling was instrumental in causing final failure, distinguishing the Iquique earthquake from most great earthquakes. Finally, only one-third of the gap was broken and the remaining locked segments now pose a significant, increased seismic hazard with the potential to host an earthquake with a magnitude of >8.5.

Competing contact processes in the Watts-Strogatz network

NASA Astrophysics Data System (ADS)

Rybak, Marcin; Malarz, Krzysztof; Kułakowski, Krzysztof

2016-06-01

We investigate two competing contact processes on a set of Watts-Strogatz networks with the clustering coefficient tuned by rewiring. The base for network construction is one-dimensional chain of N sites, where each site i is directly linked to nodes labelled as i ± 1 and i ± 2. So initially, each node has the same degree k i = 4. The periodic boundary conditions are assumed as well. For each node i the links to sites i + 1 and i + 2 are rewired to two randomly selected nodes so far not-connected to node i. An increase of the rewiring probability q influences the nodes degree distribution and the network clusterization coefficient 𝓒. For given values of rewiring probability q the set 𝓝(q)={𝓝1,𝓝2,...,𝓝 M } of M networks is generated. The network's nodes are decorated with spin-like variables s i ∈ { S,D }. During simulation each S node having a D-site in its neighbourhood converts this neighbour from D to S state. Conversely, a node in D state having at least one neighbour also in state D-state converts all nearest-neighbours of this pair into D-state. The latter is realized with probability p. We plot the dependence of the nodes S final density n S T on initial nodes S fraction n S 0. Then, we construct the surface of the unstable fixed points in (𝓒, p, n S 0) space. The system evolves more often toward n S T for (𝓒, p, n S 0) points situated above this surface while starting simulation with (𝓒, p, n S 0) parameters situated below this surface leads system to n S T =0. The points on this surface correspond to such value of initial fraction n S * of S nodes (for fixed values 𝓒 and p) for which their final density is n S T=1/2.

Nanoscale Decoration of Electrode Surfaces with an STM

DTIC Science & Technology

1999-05-30

covered gold electrode surfaces at predetermined positions. First, metal is deposited electrochemically onto the STM tip, then the clusters are formed by a...onto the tip, the jump-to-contact occurs in the opposite direction leaving holes in the gold surface. The stability of the metal clusters against anodic...deposition, clusters, a surprisingly high stability of the small Ag Hg/HgSO4 for Ag deposition and a Pt wire for Ni clusters on gold against anodic

Long-Ranged Oppositely Charged Interactions for Designing New Types of Colloidal Clusters

NASA Astrophysics Data System (ADS)

Demirörs, Ahmet Faik; Stiefelhagen, Johan C. P.; Vissers, Teun; Smallenburg, Frank; Dijkstra, Marjolein; Imhof, Arnout; van Blaaderen, Alfons

2015-04-01

Getting control over the valency of colloids is not trivial and has been a long-desired goal for the colloidal domain. Typically, tuning the preferred number of neighbors for colloidal particles requires directional bonding, as in the case of patchy particles, which is difficult to realize experimentally. Here, we demonstrate a general method for creating the colloidal analogs of molecules and other new regular colloidal clusters without using patchiness or complex bonding schemes (e.g., DNA coating) by using a combination of long-ranged attractive and repulsive interactions between oppositely charged particles that also enable regular clusters of particles not all in close contact. We show that, due to the interplay between their attractions and repulsions, oppositely charged particles dispersed in an intermediate dielectric constant (4 <ɛ <10 ) provide a viable approach for the formation of binary colloidal clusters. Tuning the size ratio and interactions of the particles enables control of the type and shape of the resulting regular colloidal clusters. Finally, we present an example of clusters made up of negatively charged large and positively charged small satellite particles, for which the electrostatic properties and interactions can be changed with an electric field. It appears that for sufficiently strong fields the satellite particles can move over the surface of the host particles and polarize the clusters. For even stronger fields, the satellite particles can be completely pulled off, reversing the net charge on the cluster. With computer simulations, we investigate how charged particles distribute on an oppositely charged sphere to minimize their energy and compare the results with the solutions to the well-known Thomson problem. We also use the simulations to explore the dependence of such clusters on Debye screening length κ-1 and the ratio of charges on the particles, showing good agreement with experimental observations.

Galaxy properties in clusters. II. Backsplash galaxies

NASA Astrophysics Data System (ADS)

Muriel, H.; Coenda, V.

2014-04-01

Aims: We explore the properties of galaxies on the outskirts of clusters and their dependence on recent dynamical history in order to understand the real impact that the cluster core has on the evolution of galaxies. Methods: We analyse the properties of more than 1000 galaxies brighter than M0.1r = - 19.6 on the outskirts of 90 clusters (1 < r/rvir < 2) in the redshift range 0.05 < z < 0.10. Using the line of sight velocity of galaxies relative to the cluster's mean, we selected low and high velocity subsamples. Theoretical predictions indicate that a significant fraction of the first subsample should be backsplash galaxies, that is, objects that have already orbited near the cluster centre. A significant proportion of the sample of high relative velocity (HV) galaxies seems to be composed of infalling objects. Results: Our results suggest that, at fixed stellar mass, late-type galaxies in the low-velocity (LV) sample are systematically older, redder, and have formed fewer stars during the last 3 Gyrs than galaxies in the HV sample. This result is consistent with models that assume that the central regions of clusters are effective in quenching the star formation by means of processes such as ram pressure stripping or strangulation. At fixed stellar mass, LV galaxies show some evidence of having higher surface brightness and smaller size than HV galaxies. These results are consistent with the scenario where galaxies that have orbited the central regions of clusters are more likely to suffer tidal effects, producing loss of mass as well as a re-distribution of matter towards more compact configurations. Finally, we found a higher fraction of ET galaxies in the LV sample, supporting the idea that the central region of clusters of galaxies may contribute to the transformation of morphological types towards earlier types.

Characterization of Wind Patterns over Texas Using Self-Organizing Maps: Impact on Dallas-Fort Worth Long Term Ozone Trends

NASA Astrophysics Data System (ADS)

Kotsakis, A.; Choi, Y.; Souri, A.; Jeon, W.; Flynn, J. H., III

2017-12-01

From the years 2000 to 2014, Dallas-Fort Worth (DFW) has seen a decrease in ozone exceedances due to decreased emissions of ozone precursors. In this study, a wind pattern analysis was done to gain a better understanding of the meteorological patterns that have historically contributed to ozone exceedances over the DFW area. Long-term trends in ozone and the seasonal distribution of ozone exceedances were analyzed using surface monitoring data. Using a clustering algorithm called self-organizing maps, characteristic regional wind patterns from 2000-2014 were determined. For each of the wind pattern clusters, the frequency over the last 15 years and average ozone from monitors across DFW was analyzed. Finally, model simulations were performed to determine if pollution transported out of Houston affected incoming background ozone into DFW.

Proceeding of the 18th Intl. Workshop on Inelastic Ion-Surface Collisions (IISC-18)

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

Reinhold, Carlos O; Krstic, Predrag S; Meyer, Fred W

2011-01-01

The main topics of this proceedings were: (1) Energy loss of particles at surfaces; (2) Scattering of atoms, ions, molecules and clusters; (3) Charge exchange between particles and surfaces; (4) Ion induced desorption, electronic and kinetic sputtering; (5) Defect formation, surface modification and nanostructuring; (6) Electron, photon and secondary ion emission due to particle impact on surfaces; (7) Sputtering, fragmentation, cluster and ion formation in SIMS and SNMS; (8) Cluster/molecular and highly charged ion beams; and (9) Laser induced desorption.

Classification via Clustering for Predicting Final Marks Based on Student Participation in Forums

ERIC Educational Resources Information Center

Lopez, M. I.; Luna, J. M.; Romero, C.; Ventura, S.

2012-01-01

This paper proposes a classification via clustering approach to predict the final marks in a university course on the basis of forum data. The objective is twofold: to determine if student participation in the course forum can be a good predictor of the final marks for the course and to examine whether the proposed classification via clustering…

Ultrasonically treated multi-walled carbon nanotubes (MWCNTs) as PtRu catalyst supports for methanol electrooxidation

NASA Astrophysics Data System (ADS)

Yang, Chunwei; Hu, Xinguo; Wang, Dianlong; Dai, Changsong; Zhang, Liang; Jin, Haibo; Agathopoulos, Simeon

In the quest of fabricating supported catalysts, experimental results of transmission electron microscopy, Raman and infrared spectroscopy indicate that ultrasonic treatment effectively functionalizes multi-walled carbon nanotubes (MWCNTs), endowing them with groups that can act as nucleation sites which can favor well-dispersed depositions of PtRu clusters on their surface. Ultrasonic treatment seems to be superior than functionalization via regular refluxing. This is confirmed by the determination of the electrochemistry active surface area (ECA) and the CO-tolerance performance of the PtRu catalysts, measured by adsorbed CO-stripping voltammetry in 0.5 M sulfuric acid solution, and the real surface area of the PtRu catalysts, evaluated by Brunauer-Emmett-Teller (BET) measurements. Finally, the effectiveness for methanol oxidation is assessed by cyclic voltammetry (CV) in a sulfuric acid and methanol electrolyte.

The adsorption of Run (n = 1-4) on γ-Al2O3 Surface: A DFT study

NASA Astrophysics Data System (ADS)

Liu, Zhe; Guo, Yafei; Chen, Yu; Shen, Rong

2018-05-01

The density functional theory (DFT) was adopted to study the adsorption and growth of Run (n = 1-4) clusters on γ-Al2O3 surface, which is of great significances for the design of many important catalysts, especially for carbon dioxide methanation. It is found that both the Rusbnd Ru bond length and adsorption energy Eads of Ru clusters with the surface increase with the Run clusters increasing. The growth ability of the supported Run cluster is weaker than the gas phase Run clusters through comparing their respective growth process, which ascribes to the stabilization of γ-Al2O3 support. An interesting discovery is that the basin structure was supposed to be the most favorable adsorption geometry for Run clusters. Additionally, the distances between Ru atoms in the adsorbed clusters are longer than that in their isolated counterparts. Bader charge analysis was conducted for the most stable configurations of Run (n = 1-4) clusters on γ-Al2O3 surface as well. And the results suggest that Run (n = 1-4) clusters serve as the electron donators. The result of projected density of states (PDOS) shows that strong adsorption of Ru atom on the γ-Al2O3 surface correlates with strong interaction between d orbital of Ru atom and p orbital of Al or O atom of the Al2O3 support.

Methanethiol chemistry on TiO 2-supported Ni clusters

NASA Astrophysics Data System (ADS)

Ozturk, O.; Park, J. B.; Black, T. J.; Rodriguez, J. A.; Hrbek, J.; Chen, D. A.

2008-10-01

The thermal decomposition of methanethiol on Ni clusters grown on TiO 2(1 1 0) was studied by temperature programmed desorption (TPD), X-ray photoelectron spectroscopy (XPS) and low energy ion scattering (LEIS). On all of the Ni surfaces investigated, methane and hydrogen were observed as gaseous products in the TPD experiments, and the only sulfur-containing species that desorbed from the surface was methanethiol itself at low temperatures. The two pathways for methanethiol reaction were hydrodesulfurization to produce methane and nonselective decomposition, which leaves atomic carbon and sulfur on the surface. From high resolution XPS studies, methyl thiolate was identified as the surface intermediate for reaction on TiO 2 and on all of the Ni surfaces investigated, similar to what is observed on single-crystal Ni surfaces. However, the binding sites for methyl thiolate on the 1 ML (monolayer) Ni clusters were different from those on the Ni clusters at coverages of 2.5 ML and higher, based on the S(2p) binding energies for methyl thiolate. No distinct changes in activity or selectivity were observed for the smaller Ni clusters grown at low coverage compared to the more film-like Ni surfaces other than what could be accounted for by changes in total surface area. Interactions between the Ni clusters and the TiO 2 support had two main effects on chemical activity. First, carbon was oxidized by oxygen from the TiO 2 lattice to produce CO at temperatures above 800 K. Second, annealing induced encapsulation of the Ni clusters by reduced TiO x and chemisorbed oxygen. At 800 K, the Ni clusters were totally encapsulated, resulting in a complete loss of methanethiol activity; partial encapsulation at 700 K caused a smaller decrease in activity accompanied by increased oxidation of carbon by lattice oxygen.

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

Laskin, Julia; Johnson, Grant E.; Prabhakaran, Venkateshkumar

Immobilization of complex molecules and clusters on supports plays an important role in a variety of disciplines including materials science, catalysis and biochemistry. In particular, deposition of clusters on surfaces has attracted considerable attention due to their non-scalable, highly size-dependent properties. The ability to precisely control the composition and morphology of clusters and small nanoparticles on surfaces is crucial for the development of next generation materials with rationally tailored properties. Soft- and reactive landing of ions onto solid or liquid surfaces introduces unprecedented selectivity into surface modification by completely eliminating the effect of solvent and sample contamination on the qualitymore » of the film. The ability to select the mass-to-charge ratio of the precursor ion, its kinetic energy and charge state along with precise control of the size, shape and position of the ion beam on the deposition target makes soft-landing an attractive approach for surface modification. High-purity uniform thin films on surfaces generated using mass-selected ion deposition facilitate understanding of critical interfacial phenomena relevant to catalysis, energy generation and storage, and materials science. Our efforts have been directed toward understanding charge retention by soft-landed metal and metal-oxide cluster ions, which may affect both their structure and reactivity. Specifically, we have examined the effect of the surface on charge retention by both positively and negatively charged cluster ions. We found that the electronic properties of the surface play an important role in charge retention by cluster cations. Meanwhile, the electron binding energy is a key factor determining charge retention by cluster anions. These findings provide the scientific foundation for the rational design of interfaces for advanced catalysts and energy storage devices. Further optimization of electrode-electrolyte interfaces for applications in energy storage and electrocatalysis may be achieved by understanding and controlling the properties of soft-landed cluster ions.« less

Study of ice cluster impacts on amorphous silica using the ReaxFF reactive force field molecular dynamics simulation method

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

Rahnamoun, A.; Duin, A. C. T. van

We study the dynamics of the collisions between amorphous silica structures and amorphous and crystal ice clusters with impact velocities of 1 km/s, 4 km/s, and 7 km/s using the ReaxFF reactive molecular dynamics simulation method. The initial ice clusters consist of 150 water molecules for the amorphous ice cluster and 128 water molecules for the crystal ice cluster. The ice clusters are collided on the surface of amorphous fully oxidized and suboxide silica. These simulations show that at 1 km/s impact velocities, all the ice clusters accumulate on the surface and at 4 km/s and 7 km/s impact velocities, some of the ice cluster moleculesmore » bounce back from the surface. At 4 km/s and 7 km/s impact velocities, few of the water molecules dissociations are observed. The effect of the second ice cluster impacts on the surfaces which are fully covered with ice, on the mass loss/accumulation is studied. These studies show that at 1 km/s impacts, the entire ice cluster accumulates on the surface at both first and second ice impacts. At higher impact velocities, some ice molecules which after the first ice impacts have been attached to the surface will separate from the surface after the second ice impacts at 7 km/s impact velocity. For the 4 km/s ice cluster impact, ice accumulation is observed for the crystal ice cluster impacts and ice separation is observed for the amorphous ice impacts. Observing the temperatures of the ice clusters during the collisions indicates that the possibility of electron excitement at impact velocities less than 10 km/s is minimal and ReaxFF reactive molecular dynamics simulation can predict the chemistry of these hypervelocity impacts. However, at impact velocities close to 10 km/s the average temperature of the impacting ice clusters increase to about 2000 K, with individual molecules occasionally reaching temperatures of over 8000 K and thus it will be prudent to consider the concept of electron excitation at these higher impact velocities, which goes beyond the current ReaxFF ability.« less

Vapor deposition of water on graphitic surfaces: formation of amorphous ice, bilayer ice, ice I, and liquid water.

PubMed

Lupi, Laura; Kastelowitz, Noah; Molinero, Valeria

2014-11-14

Carbonaceous surfaces are a major source of atmospheric particles and could play an important role in the formation of ice. Here we investigate through molecular simulations the stability, metastability, and molecular pathways of deposition of amorphous ice, bilayer ice, and ice I from water vapor on graphitic and atomless Lennard-Jones surfaces as a function of temperature. We find that bilayer ice is the most stable ice polymorph for small cluster sizes, nevertheless it can grow metastable well above its region of thermodynamic stability. In agreement with experiments, the simulations predict that on increasing temperature the outcome of water deposition is amorphous ice, bilayer ice, ice I, and liquid water. The deposition nucleation of bilayer ice and ice I is preceded by the formation of small liquid clusters, which have two wetting states: bilayer pancake-like (wetting) at small cluster size and droplet-like (non-wetting) at larger cluster size. The wetting state of liquid clusters determines which ice polymorph is nucleated: bilayer ice nucleates from wetting bilayer liquid clusters and ice I from non-wetting liquid clusters. The maximum temperature for nucleation of bilayer ice on flat surfaces, T(B)(max) is given by the maximum temperature for which liquid water clusters reach the equilibrium melting line of bilayer ice as wetting bilayer clusters. Increasing water-surface attraction stabilizes the pancake-like wetting state of liquid clusters leading to larger T(B)(max) for the flat non-hydrogen bonding surfaces of this study. The findings of this study should be of relevance for the understanding of ice formation by deposition mode on carbonaceous atmospheric particles, including soot.

Low-temperature transonic cooling flows in galaxy clusters

NASA Technical Reports Server (NTRS)

Sulkanen, Martin E.; Burns, Jack O.; Norman, Michael L.

1989-01-01

Calculations are presented which demonstrate that cooling flow models with large sonic radii may be consistent with observed cluster gas properties. It is found that plausible cluster parameters and cooling flow mass accretion rates can produce sonic radii of 10-20 kpc for sonic point temperatures of 1-3 x 10 to the 6th K. The numerical calculations match these cooling flows to hydrostatic atmosphere solutions for the cluster gas beyond the cooling flow region. The cooling flows produce no appreciable 'holes' in the surface brightness toward the cluster center, and the model can be made to match the observed X-ray surface brightness of three clusters in which cooling flows had been believed to be absent. It is suggested that clusters with low velocity dispersion may be the natural location for such 'cool' cooling flows, and fits of these models to the X-ray surface brightness profiles for three clusters are presented.

Degradation of Perfluorinated Ether Lubricants on Pure Aluminum Surfaces: Semiempirical Quantum Chemical Modeling

NASA Technical Reports Server (NTRS)

Slaby, Scott M.; Ewing, David W.; Zehe, Michael J.

1997-01-01

The AM1 semiempirical quantum chemical method was used to model the interaction of perfluoroethers with aluminum surfaces. Perfluorodimethoxymethane and perfluorodimethyl ether were studied interacting with aluminum surfaces, which were modeled by a five-atom cluster and a nine-atom cluster. Interactions were studied for edge (high index) sites and top (low index) sites of the clusters. Both dissociative binding and nondissociative binding were found, with dissociative binding being stronger. The two different ethers bound and dissociated on the clusters in different ways: perfluorodimethoxymethane through its oxygen atoms, but perfluorodimethyl ether through its fluorine atoms. The acetal linkage of perfluorodimeth-oxymethane was the key structural feature of this molecule in its binding and dissociation on the aluminum surface models. The high-index sites of the clusters caused the dissociation of both ethers. These results are consistent with the experimental observation that perfluorinated ethers decompose in contact with sputtered aluminum surfaces.

Ge quantum dot arrays grown by ultrahigh vacuum molecular-beam epitaxy on the Si(001) surface: nucleation, morphology, and CMOS compatibility.

PubMed

Yuryev, Vladimir A; Arapkina, Larisa V

2011-09-05

Issues of morphology, nucleation, and growth of Ge cluster arrays deposited by ultrahigh vacuum molecular beam epitaxy on the Si(001) surface are considered. Difference in nucleation of quantum dots during Ge deposition at low (≲600°C) and high (≳600°C) temperatures is studied by high resolution scanning tunneling microscopy. The atomic models of growth of both species of Ge huts--pyramids and wedges-- are proposed. The growth cycle of Ge QD arrays at low temperatures is explored. A problem of lowering of the array formation temperature is discussed with the focus on CMOS compatibility of the entire process; a special attention is paid upon approaches to reduction of treatment temperature during the Si(001) surface pre-growth cleaning, which is at once a key and the highest-temperature phase of the Ge/Si(001) quantum dot dense array formation process. The temperature of the Si clean surface preparation, the final high-temperature step of which is, as a rule, carried out directly in the MBE chamber just before the structure deposition, determines the compatibility of formation process of Ge-QD-array based devices with the CMOS manufacturing cycle. Silicon surface hydrogenation at the final stage of its wet chemical etching during the preliminary cleaning is proposed as a possible way of efficient reduction of the Si wafer pre-growth annealing temperature.

Note: The performance of new density functionals for a recent blind test of non-covalent interactions

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

Mardirossian, Narbe; Head-Gordon, Martin

Benchmark datasets of non-covalent interactions are essential for assessing the performance of density functionals and other quantum chemistry approaches. In a recent blind test, Taylor et al. benchmarked 14 methods on a new dataset consisting of 10 dimer potential energy curves calculated using coupled cluster with singles, doubles, and perturbative triples (CCSD(T)) at the complete basis set (CBS) limit (80 data points in total). Finally, the dataset is particularly interesting because compressed, near-equilibrium, and stretched regions of the potential energy surface are extensively sampled.

Note: The performance of new density functionals for a recent blind test of non-covalent interactions

DOE PAGES

Mardirossian, Narbe; Head-Gordon, Martin

2016-11-09

Benchmark datasets of non-covalent interactions are essential for assessing the performance of density functionals and other quantum chemistry approaches. In a recent blind test, Taylor et al. benchmarked 14 methods on a new dataset consisting of 10 dimer potential energy curves calculated using coupled cluster with singles, doubles, and perturbative triples (CCSD(T)) at the complete basis set (CBS) limit (80 data points in total). Finally, the dataset is particularly interesting because compressed, near-equilibrium, and stretched regions of the potential energy surface are extensively sampled.

Walks of bubbles on a hot wire in a liquid bath

NASA Astrophysics Data System (ADS)

Duchesne, A.; Caps, H.

2017-05-01

When a horizontal resistive wire is heated up to the boiling point in a subcooled liquid bath, some vapor bubbles nucleate on its surface. The traditional nucleate boiling theory predicts that bubbles generated from active nucleate sites grow up and depart from the heating surface due to buoyancy and inertia. However, we observed here a different behavior: the bubbles slide along the heated wire. In this situation, unexpected regimes are observed; from the simple sliding motion to bubble clustering. We noticed that bubbles could rapidly change their moving direction and may also interact. Finally, we propose an interpretation for both the attraction between the bubbles and the wire and for the motion of the bubbles on the wire in terms of Marangoni effects.

Collisional excitation of interstellar PO(X2Π) by He: new ab initio potential energy surfaces and scattering calculations

NASA Astrophysics Data System (ADS)

Lique, François; Jiménez-Serra, Izaskun; Viti, Serena; Marinakis, Sarantos

2018-01-01

We present the first ab initio potential energy surfaces (PESs) for the PO(X2Π)-He van der Waals system. The PESs were obtained using the open-shell partially spin-restricted coupled cluster approach with single, double and perturbative triple excitations [UCCSD(T)]. The augmented correlation-consistent polarized valence triple-zeta (aug-cc-pVTZ) basis set was employed supplemented by mid-bond functions. Integral and differential cross sections for the rotational excitation in PO-He collisions were calculated using the new PES and compared with results in similar systems. Finally, our work presents the first hyperfine-resolved cross sections for this system that are needed for accurate modelling in astrophysical environments.

Many particle spectroscopy of atoms, molecules, clusters and surfaces: international conference MPS-2016

NASA Astrophysics Data System (ADS)

Grum-Grzhimailo, Alexei N.; Popov, Yuri V.; Gryzlova, Elena V.; Solov'yov, Andrey V.

2017-07-01

The conference on Many Particle Spectroscopy of Atoms, Molecules, Clusters and Surfaces (MPS-2016) brought together near to a hundred scientists in the field of electronic, photonic, atomic and molecular collisions, and spectroscopy from around the world. We deliver an Editorial of a topical issue presenting original research results from some of the participants on both experimental and theoretical studies involving many particle spectroscopy of atoms, molecules, clusters and surfaces. Contribution to the Topical Issue "Many Particle Spectroscopy of Atoms, Molecules, Clusters and Surfaces", edited by A.N. Grum-Grzhimailo, E.V. Gryzlova, Yu.V. Popov, and A.V. Solov'yov.

Pd n Ag (4-n) and Pd n Pt (4-n) clusters on MgO (100): a density functional surface genetic algorithm investigation

DOE PAGES

Heard, Christopher J.; Heiles, Sven; Vajda, Stefan; ...

2014-08-07

We employed the novel surface mode of the Birmingham Cluster Genetic Algorithm (S-BCGA) for the global optimisation of noble metal tetramers upon an MgO(100) substrate at the GGA-DFT level of theory. The effect of element identity and alloying in surface-bound neutral subnanometre clusters is determined by energetic comparison between all compositions of Pd nAg (4-n) and Pd nPt (4-n). And while the binding strengths to the surface increase in the order Pt > Pd > Ag, the excess energy profiles suggest a preference for mixed clusters for both cases. The binding of CO is also modelled, showing that the adsorptionmore » site can be predicted solely by electrophilicity. Comparison to CO binding on a single metal atom shows a reversal of the 5s-d activation process for clusters, weakening the cluster surface interaction on CO adsorption. Charge localisation determines homotop, CO binding and surface site preferences. Furthermore, the electronic behaviour, which is intermediate between molecular and metallic particles allows for tunable features in the subnanometre size range.« less

The faint end of the red sequence galaxy luminosity function: unveiling surface brightness selection effects with the CLASH clusters

NASA Astrophysics Data System (ADS)

Martinet, Nicolas; Durret, Florence; Adami, Christophe; Rudnick, Gregory

2017-08-01

Characterizing the evolution of the faint end of the cluster red sequence (RS) galaxy luminosity function (GLF) with redshift is a milestone in understanding galaxy evolution. However, the community is still divided in that respect, hesitating between an enrichment of the RS due to efficient quenching of blue galaxies from z 1 to present-day or a scenario in which the RS is built at a higher redshift and does not evolve afterwards. Recently, it has been proposed that surface brightness (SB) selection effects could possibly solve the literature disagreement, accounting for the diminishing RS faint population in ground-based observations. We investigate this hypothesis by comparing the RS GLFs of 16 CLASH clusters computed independently from ground-based Subaru/Suprime-Cam V and Ip or Ic images and space-based HST/ACS F606W and F814W images in the redshift range 0.187 ≤ z ≤ 0.686. We stack individual cluster GLFs in two redshift bins (0.187 ≤ z ≤ 0.399 and 0.400 ≤ z ≤ 0.686) and two mass (6 × 1014M⊙ ≤ M200< 1015M⊙ and 1015M⊙ ≤ M200) bins, and also measure the evolution with the enclosing radius from 0.5 Mpc up to the virial radius for the Subaru large field of view data. Finally, we simulate the low-redshift clusters at higher redshift to investigate SB dimming effects. We find similar RS GLFs for space- and ground-based data, with a difference of 0.2σ in the faint end parameter α when stacking all clusters together and a maximum difference of 0.9σ in the case of the high-redshift stack, demonstrating a weak dependence on the type of observation in the probed range of redshift and mass. When considering the full sample, we estimate α = - 0.76 ± 0.07 and α = - 0.78 ± 0.06 with HST and Subaru, respectively. We note a mild variation of the faint end between the high- and low-redshift subsamples at a 1.7σ and 2.6σ significance. We investigate the effect of SB dimming by simulating our low-redshift galaxies at high redshift. We measure an evolution in the faint end slope of less than 1σ in this case, implying that the observed signature is larger than one would expect from SB dimming alone, and indicating a true evolution in the faint end slope. Finally, we find no variation with mass or radius in the probed range of these two parameters. We therefore conclude that quenching is mildly affecting cluster galaxies at z ≲ 0.7 leading to a small enrichment of the RS until today, and that the different faint end slopes observed in the literature are probably due to specific cluster-to-cluster variation. Based on publicly available HST data acquired with ACS through the CLASH and COSMOS surveys. Also based on Subaru Suprime-Cam archive data collected at the Subaru Telescope, which is operated by the National Astronomical Observatory of Japan.

Efficient Agent-Based Cluster Ensembles

NASA Technical Reports Server (NTRS)

Agogino, Adrian; Tumer, Kagan

2006-01-01

Numerous domains ranging from distributed data acquisition to knowledge reuse need to solve the cluster ensemble problem of combining multiple clusterings into a single unified clustering. Unfortunately current non-agent-based cluster combining methods do not work in a distributed environment, are not robust to corrupted clusterings and require centralized access to all original clusterings. Overcoming these issues will allow cluster ensembles to be used in fundamentally distributed and failure-prone domains such as data acquisition from satellite constellations, in addition to domains demanding confidentiality such as combining clusterings of user profiles. This paper proposes an efficient, distributed, agent-based clustering ensemble method that addresses these issues. In this approach each agent is assigned a small subset of the data and votes on which final cluster its data points should belong to. The final clustering is then evaluated by a global utility, computed in a distributed way. This clustering is also evaluated using an agent-specific utility that is shown to be easier for the agents to maximize. Results show that agents using the agent-specific utility can achieve better performance than traditional non-agent based methods and are effective even when up to 50% of the agents fail.

Massive star formation in 100,000 years from turbulent and pressurized molecular clouds.

PubMed

McKee, Christopher F; Tan, Jonathan C

2002-03-07

Massive stars (with mass m* > 8 solar masses Mmiddle dot in circle) are fundamental to the evolution of galaxies, because they produce heavy elements, inject energy into the interstellar medium, and possibly regulate the star formation rate. The individual star formation time, t*f, determines the accretion rate of the star; the value of the former quantity is currently uncertain by many orders of magnitude, leading to other astrophysical questions. For example, the variation of t*f with stellar mass dictates whether massive stars can form simultaneously with low-mass stars in clusters. Here we show that t*f is determined by the conditions in the star's natal cloud, and is typically about 105yr. The corresponding mass accretion rate depends on the pressure within the cloud--which we relate to the gas surface density--and on both the instantaneous and final stellar masses. Characteristic accretion rates are sufficient to overcome radiation pressure from about 100M middle dot in circle protostars, while simultaneously driving intense bipolar gas outflows. The weak dependence of t*f on the final mass of the star allows high- and low-mass star formation to occur nearly simultaneously in clusters.

Probing cluster surface morphology by cryo spectroscopy of N2 on cationic nickel clusters

NASA Astrophysics Data System (ADS)

Dillinger, Sebastian; Mohrbach, Jennifer; Niedner-Schatteburg, Gereon

2017-11-01

We present the cryogenic (26 K) IR spectra of selected [Nin(N2)m]+ (n = 5-20, m = 1 - mmax), which strongly reveal n- and m-dependent features in the N2 stretching region, in conjunction with density functional theory modeling of some of these findings. The observed spectral features allow us to refine the kinetic classification [cf. J. Mohrbach, S. Dillinger, and G. Niedner-Schatteburg, J. Chem. Phys. 147, 184304 (2017)] and to define four classes of structure related surface adsorption behavior: Class (1) of Ni6+, Ni13+, and Ni19+ are highly symmetrical clusters with all smooth surfaces of equally coordinated Ni atoms that entertain stepwise N2 adsorption up to stoichiometric N2:Nisurface saturation. Class (2) of Ni12+ and Ni18+ are highly symmetrical clusters minus one. Their relaxed smooth surfaces reorganize by enhanced N2 uptake toward some low coordinated Ni surface atoms with double N2 occupation. Class (3) of Ni5+ and Ni7+ through Ni11+ are small clusters of rough surfaces with low coordinated Ni surface atoms, and some reveal semi-internal Ni atoms of high next-neighbor coordination. Surface reorganization upon N2 uptake turns rough into rough surface by Ni atom migration and turns octahedral based structures into pentagonal bipyramidal structures. Class (4) of Ni14+ through Ni17+ and Ni20+ are large clusters with rough and smooth surface areas. They possess smooth icosahedral surfaces with some proximate capping atom(s) on one hemisphere of the icosahedron with the other one largely unaffected.

A role for surface hydrophobicity in protein-protein recognition.

PubMed Central

Young, L.; Jernigan, R. L.; Covell, D. G.

1994-01-01

The role of hydrophobicity as a determinant of protein-protein interactions is examined. Surfaces of apo-protein targets comprising 9 classes of enzymes, 7 antibody fragments, hirudin, growth hormone, and retinol-binding protein, and their associated ligands with available X-ray structures for their complexed forms, are scanned to determine clusters of surface-accessible amino acids. Clusters of surface residues are ranked on the basis of the hydrophobicity of their constituent amino acids. The results indicate that the location of the co-crystallized ligand is commonly found to correspond with one of the strongest hydrophobic clusters on the surface of the target molecule. In 25 of 38 cases, the correspondence is exact, with the position of the most hydrophobic cluster coinciding with more than one-third of the surface buried by the bound ligand. The remaining 13 cases demonstrate this correspondence within the top 6 hydrophobic clusters. These results suggest that surface hydrophobicity can be used to identify regions of a protein's surface most likely to interact with a binding ligand. This fast and simple procedure may be useful for identifying small sets of well-defined loci for possible ligand attachment. PMID:8061602

Structure determination in 55-atom Li-Na and Na-K nanoalloys.

PubMed

Aguado, Andrés; López, José M

2010-09-07

The structure of 55-atom Li-Na and Na-K nanoalloys is determined through combined empirical potential (EP) and density functional theory (DFT) calculations. The potential energy surface generated by the EP model is extensively sampled by using the basin hopping technique, and a wide diversity of structural motifs is reoptimized at the DFT level. A composition comparison technique is applied at the DFT level in order to make a final refinement of the global minimum structures. For dilute concentrations of one of the alkali atoms, the structure of the pure metal cluster, namely, a perfect Mackay icosahedron, remains stable, with the minority component atoms entering the host cluster as substitutional impurities. At intermediate concentrations, the nanoalloys adopt instead a core-shell polyicosahedral (p-Ih) packing, where the element with smaller atomic size and larger cohesive energy segregates to the cluster core. The p-Ih structures show a marked prolate deformation, in agreement with the predictions of jelliumlike models. The electronic preference for a prolate cluster shape, which is frustrated in the 55-atom pure clusters due to the icosahedral geometrical shell closing, is therefore realized only in the 55-atom nanoalloys. An analysis of the electronic densities of states suggests that photoelectron spectroscopy would be a sufficiently sensitive technique to assess the structures of nanoalloys with fixed size and varying compositions.

Coarse Point Cloud Registration by Egi Matching of Voxel Clusters

NASA Astrophysics Data System (ADS)

Wang, Jinhu; Lindenbergh, Roderik; Shen, Yueqian; Menenti, Massimo

2016-06-01

Laser scanning samples the surface geometry of objects efficiently and records versatile information as point clouds. However, often more scans are required to fully cover a scene. Therefore, a registration step is required that transforms the different scans into a common coordinate system. The registration of point clouds is usually conducted in two steps, i.e. coarse registration followed by fine registration. In this study an automatic marker-free coarse registration method for pair-wise scans is presented. First the two input point clouds are re-sampled as voxels and dimensionality features of the voxels are determined by principal component analysis (PCA). Then voxel cells with the same dimensionality are clustered. Next, the Extended Gaussian Image (EGI) descriptor of those voxel clusters are constructed using significant eigenvectors of each voxel in the cluster. Correspondences between clusters in source and target data are obtained according to the similarity between their EGI descriptors. The random sampling consensus (RANSAC) algorithm is employed to remove outlying correspondences until a coarse alignment is obtained. If necessary, a fine registration is performed in a final step. This new method is illustrated on scan data sampling two indoor scenarios. The results of the tests are evaluated by computing the point to point distance between the two input point clouds. The presented two tests resulted in mean distances of 7.6 mm and 9.5 mm respectively, which are adequate for fine registration.

Porphyrins as Templates for Site-Selective Atomic Layer Deposition: Vapor Metalation and in Situ Monitoring of Island Growth

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

Avila, Jason R.; Emery, Jonathan D.; Pellin, Michael J.

Examinations of enzymatic catalysts suggest one key to efficient catalytic activity is discrete size metallo clusters. Mimicking enzymatic cluster systems is synthetically challenging because conventional solution methods are prone to aggregation or require capping of the cluster, thereby limiting its catalytic activity. We introduce site-selective atomic layer deposition (ALD) on porphyrins as an alternative approach to grow isolated metal oxide islands that are spatially separated. Surface-bound tetra-acid free base porphyrins (H2TCPP) may be metalated with Mn using conventional ALD precursor exposure to induce homogeneous hydroxide synthetic handles which acts as a nucleation point for subsequent ALD MnO island growth. Analyticalmore » fitting of in situ QCM mass uptake reveals island growth to be hemispherical with a convergence radius of 1.74 nm. This growth mode is confirmed with synchrotron grazing-incidence small-angle X-ray scattering (GISAXS) measurements. Finally, we extend this approach to other ALD chemistries to demonstrate the generality of this route to discrete metallo island materials.« less

Architecture and Channel-Belt Clustering in the Fluvial lower Wasatch Formation, Uinta Basin, Utah

NASA Astrophysics Data System (ADS)

Pisel, J. R.; Pyles, D. R.; Bracken, B.; Rosenbaum, C. D.

2013-12-01

The Eocene lower Wasatch Formation of the Uinta Basin contains exceptional outcrops of low net-sand content (27% sand) fluvial strata. This study quantitatively documents the stratigraphy of a 7 km wide by 300 meter thick strike-oriented outcrop in order to develop a quantitative data base that can be used to improve our knowledge of how some fluvial systems evolve over geologic time scales. Data used to document the outcrop are: (1) 550 meters of decimeter to half meter scale resolution stratigraphic columns that document grain size and physical sedimentary structures; (2) detailed photopanels used to document architectural style and lithofacies types in the outcrop; (3) thickness, width, and spatial position for all channel belts in the outcrop, and (4) directional measurements of paleocurrent indicators. Two channel-belt styles are recognized: lateral and downstream accreting channel belts; both of which occur as either single or multi-story. Floodplain strata are well exposed and consist of overbank fines and sand-rich crevasse splay deposits. Key upward and lateral characteristics of the outcrop documented herein are the following. First, the shapes of 243 channels are documented. The average width, thickness and aspect ratios of the channel belts are 110 m, 7 m, and 16:1, respectively. Importantly, the size and shape of channel belts does not change upward through the 300 meter transect. Second, channels are documented to spatially cluster. 9 clusters are documented using a spatial statistic. Key upward patterns in channel belt clustering are a marked change from non-amalgamated isolated channel-belt clusters to amalgamated channel-belt clusters. Critically, stratal surfaces can be correlated from mudstone units within the clusters to time-equivalent floodplain strata adjacent to the cluster demonstrating that clusters are not confined within fluvial valleys. Finally, proportions of floodplain and channel belt elements underlying clusters and channel belts vary with the style of clusters and channel belts laterally and vertically within the outcrop.

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

Lupi, Laura; Kastelowitz, Noah; Molinero, Valeria, E-mail: Valeria.Molinero@utah.edu

Carbonaceous surfaces are a major source of atmospheric particles and could play an important role in the formation of ice. Here we investigate through molecular simulations the stability, metastability, and molecular pathways of deposition of amorphous ice, bilayer ice, and ice I from water vapor on graphitic and atomless Lennard-Jones surfaces as a function of temperature. We find that bilayer ice is the most stable ice polymorph for small cluster sizes, nevertheless it can grow metastable well above its region of thermodynamic stability. In agreement with experiments, the simulations predict that on increasing temperature the outcome of water deposition ismore » amorphous ice, bilayer ice, ice I, and liquid water. The deposition nucleation of bilayer ice and ice I is preceded by the formation of small liquid clusters, which have two wetting states: bilayer pancake-like (wetting) at small cluster size and droplet-like (non-wetting) at larger cluster size. The wetting state of liquid clusters determines which ice polymorph is nucleated: bilayer ice nucleates from wetting bilayer liquid clusters and ice I from non-wetting liquid clusters. The maximum temperature for nucleation of bilayer ice on flat surfaces, T{sub B}{sup max} is given by the maximum temperature for which liquid water clusters reach the equilibrium melting line of bilayer ice as wetting bilayer clusters. Increasing water-surface attraction stabilizes the pancake-like wetting state of liquid clusters leading to larger T{sub B}{sup max} for the flat non-hydrogen bonding surfaces of this study. The findings of this study should be of relevance for the understanding of ice formation by deposition mode on carbonaceous atmospheric particles, including soot.« less

PREFACE: International Conference on Many Particle Spectroscopy of Atoms, Molecules, Clusters and Surfaces (MPS2014)

NASA Astrophysics Data System (ADS)

Ancarani, Lorenzo Ugo

2015-04-01

This volume contains a collection of contributions from the invited speakers at the 2014 edition of the International Conference on Many Particle Spectroscopy of Atoms, Molecules, Clusters and Surfaces held in Metz, France, from 15th to 18th July 2014. This biennial conference alternates with the ICPEAC satellite International Symposium on (e,2e), Double Photoionization and Related Topics, and is concerned with experimental and theoretical studies of radiation interactions with matter. These include many-body and electron-electron correlation effects in excitation, and in single and multiple ionization of atoms, molecules, clusters and surfaces with various projectiles: electrons, photons and ions. More than 80 scientists, from 19 different countries around the world, came together to discuss the most recent progress on these topics. The scientific programme included 28 invited talks and a poster session extending over the three days of the meeting. Amongst the 51 posters, 11 have been selected and were advertised through short talks. Besides, Professor Nora Berrah gave a talk in memory of Professor Uwe Becker who sadly passed away shortly after co-chairing the previous edition of this conference. Financial support from the Institut Jean Barriol, Laboratoire SRSMC, Groupement de Recherche THEMS (CNRS), Ville de Metz, Metz Métropole, Conseil Général de la Moselle and Région Lorraine is gratefully acknowledged. Finally, I would like to thank the members of the local committee and the staff of the Université de Lorraine for making the conference run smoothly, the International Advisory Board for building up the scientific programme, the sessions chairpersons, those who gave their valuable time in carefully refereeing the articles of this volume and last, but not least, all participants for contributing to lively and fruitful discussions throughout the meeting.

Nucleation and growth of Ag on Sb-terminated Ge( 1 0 0 )

NASA Astrophysics Data System (ADS)

Chan, L. H.; Altman, E. I.

2002-06-01

The effect of Sb on Ag growth on Ge(1 0 0) was characterized using scanning tunneling microscopy, low energy electron diffraction, and Auger electron spectroscopy. Silver was found to immediately form three-dimensional clusters on the Sb-covered surface over the entire temperature range studied (320-570 K), thus the growth was Volmer-Weber. Regardless of the deposition conditions, there was no evidence that Sb segregated to the Ag surface, despite Sb having a lower surface tension than either Ag or Ge. The failure of Sb to segregate to the surface could be understood in terms of the much stronger interaction between Sb and Ge versus Ag and Ge creating a driving force to maintain an Sb-Ge interface. Silver nucleation on Sb/Ge(1 0 0) was characterized by measuring the Ag cluster density as a function of deposition rate. The results revealed that the cluster density was nearly independent of the deposition rate below 420 K, indicating that heterogeneous nucleation at defects in the Sb-terminated surface competed with homogeneous nucleation. At higher temperatures, the defects were less effective in trapping diffusing Ag atoms and the dependence of the cluster density on deposition rate suggested a critical size of at least two. For temperatures above 420 K, the Ag diffusion barrier plus the dissociation energy of the critical cluster was estimated by measuring the cluster density as a function of temperature; the results suggested a value of 0.84±0.1 eV which is significantly higher than values reported for Ag nucleation on Sb-free surfaces. In comparison to the bare Ge surface, Ag formed a higher density of smaller, lower clusters when Sb was present. Below 420 K the higher cluster density could be attributed to nucleation at defects in the Sb layer while at higher temperatures the high diffusion barrier restricted the cluster size and density. Although Sb does not act as a surfactant in this system since it does not continuously float to the surface and the growth is not layer-by-layer, adding Sb was found to be useful in limiting the Ag cluster size and height which led to smoother, more continuous Ag films and in preventing the formation of metastable Ag-Ge surface alloys.

CO 2 Adsorption on Anatase TiO 2 (101) Surfaces in the Presence of Subnanometer Ag/Pt Clusters: Implications for CO 2 Photoreduction

DOE PAGES

Yang, Chi-Ta; Wood, Brandon C.; Bhethanabotla, Venkat R.; ...

2014-10-20

We show how CO 2 adsorption on perfect and reduced anatase TiO 2 (101) surfaces can be substantially modified by the presence of surface Ag and Pt octamer clusters, using density functional theory calculations. Furthermore, we found that adsorption was affected even at sites where the adsorbate was not in direct contact with the octamer, which we attributed to charge donation to CO 2 from the Ag/Pt-modified surface, as well as an electrostatic competition between attractive (Ti–O) and repulsive (Ti–C) interactions. Additionally, TiO 2-supported Pt octamers offer key advantages that could be leveraged for CO 2 photoreduction, including providing additionalmore » stable adsorption sites for bent CO 2 species and facilitating charge transfer to aid in CO 2– anion formation. Electronic structure analysis suggests these factors arise primarily from the hybridization of the bonding molecular orbitals of CO 2 with d orbitals of the Pt atoms. Our results show that, for adsorption on TiO 2-supported Pt octamers, the O–C–O bending and C–O asymmetric stretching frequencies can be used as reliable indicators of the presence of the CO 2– anion intermediate as well as to distinguish unique adsorption geometries or sites. Finally, we suggest a possible pathway for subsequent CO 2 dissociation to CO at the surface of a reduced anatase TiO 2 (101)-supported Pt octamer, which has a computed energy barrier of 1.01 eV.« less

On the Surface Mapping using Individual Cluster Impacts

PubMed Central

Fernandez-Lima, F.A.; Eller, M.J.; DeBord, J.D.; Verkhoturov, S.V.; Della-Negra, S.; Schweikert, E.A.

2011-01-01

This paper describes the advantages of using single impacts of large cluster projectiles (e.g. C60 and Au400) for surface mapping and characterization. The analysis of co-emitted time-resolved photon spectra, electron distributions and characteristic secondary ions shows that they can be used as surface fingerprints for target composition, morphology and structure. Photon, electron and secondary ion emission increases with the projectile cluster size and energy. The observed, high abundant secondary ion emission makes cluster projectiles good candidates for surface mapping of atomic and fragment ions (e.g., yield >1 per nominal mass) and molecular ions (e.g., few tens of percent in the 500 < m/z < 1500 range). PMID:22393269

Approximate cluster analysis method and three-dimensional diagram of optical characteristics of lunar surface

NASA Astrophysics Data System (ADS)

Yevsyukov, N. N.

1985-09-01

An approximate isolation algorithm for the isolation of multidimensional clusters is developed and applied in the construction of a three-dimensional diagram of the optical characteristics of the lunar surface. The method is somewhat analogous to that of Koontz and Fukunaga (1972) and involves isolating two-dimensional clusters, adding a new characteristic, and linearizing, a cycle which is repeated a limited number of times. The lunar-surface parameters analyzed are the 620-nm albedo, the 620/380-nm color index, and the 950/620-nm index. The results are presented graphically; the reliability of the cluster-isolation process is discussed; and some correspondences between known lunar morphology and the cluster maps are indicated.

Coverage Dependent Charge Reduction of Cationic Gold Clusters on Surfaces Prepared Using Soft Landing of Mass-selected Ions

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

Johnson, Grant E.; Priest, Thomas A.; Laskin, Julia

2012-11-29

The ionic charge state of monodisperse cationic gold clusters on surfaces may be controlled by selecting the coverage of mass-selected ions soft landed onto a substrate. Polydisperse diphosphine-capped gold clusters were synthesized in solution by reduction of chloro(triphenylphosphine)gold(I) with borane tert-butylamine in the presence of 1,3-bis(diphenylphosphino)propane. The polydisperse gold clusters were introduced into the gas phase by electrospray ionization and mass selection was employed to select a multiply charged cationic cluster species (Au11L53+, m/z = 1409, L = 1,3-bis(diphenylphosphino)propane) which was delivered to the surfaces of four different self-assembled monolayers on gold (SAMs) at coverages of 1011 and 1012 clusters/mm2.more » Employing the spatial profiling capabilities of in-situ time-of-flight secondary ion mass spectrometry (TOF-SIMS) it is shown that, in addition to the chemical functionality of the monolayer (as demonstrated previously: ACS Nano, 2012, 6, 573) the coverage of cationic gold clusters on the surface may be used to control the distribution of ionic charge states of the soft-landed multiply charged clusters. In the case of a 1H,1H,2H,2H-perfluorodecanethiol SAM (FSAM) almost complete retention of charge by the deposited Au11L53+ clusters was observed at a lower coverage of 1011 clusters/mm2. In contrast, at a higher coverage of 1012 clusters/mm2, pronounced reduction of charge to Au11L52+ and Au11L5+ was observed on the FSAM. When soft landed onto 16- and 11-mercaptohexadecanoic acid surfaces on gold (16,11-COOH-SAMs), the mass-selected Au11L53+ clusters exhibited partial reduction of charge to Au11L52+ at lower coverage and additional reduction of charge to both Au11L52+ and Au11L5+ at higher coverage. The reduction of charge was found to be more pronounced on the surface of the shorter (thinner) C11 than the longer (thicker) C16-COOH-SAM. On the surface of the 1-dodecanethiol (HSAM) monolayer, the most abundant charge state was found to be Au11L52+ at lower coverage and Au11L5+ at higher coverage, respectively. A coverage-dependent electron tunneling mechanism is proposed to account for the observed reduction of charge of mass-selected multiply charged gold clusters soft landed on SAMs. The results demonstrate that one of the critical parameters that influence the chemical and physical properties of supported metal clusters, ionic charge state, may be controlled by selecting the coverage of charged species soft landed onto surfaces.« less

Toward An Understanding of Cluster Evolution: A Deep X-Ray Selected Cluster Catalog from ROSAT

NASA Technical Reports Server (NTRS)

Jones, Christine; Oliversen, Ronald (Technical Monitor)

2002-01-01

In the past year, we have focussed on studying individual clusters found in this sample with Chandra, as well as using Chandra to measure the luminosity-temperature relation for a sample of distant clusters identified through the ROSAT study, and finally we are continuing our study of fossil groups. For the luminosity-temperature study, we compared a sample of nearby clusters with a sample of distant clusters and, for the first time, measured a significant change in the relation as a function of redshift (Vikhlinin et al. in final preparation for submission to Cape). We also used our ROSAT analysis to select and propose for Chandra observations of individual clusters. We are now analyzing the Chandra observations of the distant cluster A520, which appears to have undergone a recent merger. Finally, we have completed the analysis of the fossil groups identified in ROM observations. In the past few months, we have derived X-ray fluxes and luminosities as well as X-ray extents for an initial sample of 89 objects. Based on the X-ray extents and the lack of bright galaxies, we have identified 16 fossil groups. We are comparing their X-ray and optical properties with those of optically rich groups. A paper is being readied for submission (Jones, Forman, and Vikhlinin in preparation).

Theoretical characterization on the size-dependent electron and hole trapping activity of chloride-passivated CdSe nanoclusters

NASA Astrophysics Data System (ADS)

Cui, Yingqi; Cui, Xianhui; Zhang, Li; Xie, Yujuan; Yang, Mingli

2018-04-01

Ligand passivation is often used to suppress the surface trap states of semiconductor quantum dots (QDs) for their continuous photoluminescence output. The suppression process is related to the electrophilic/nucleophilic activity of surface atoms that varies with the structure and size of QD and the electron donating/accepting nature of ligand. Based on first-principles-based descriptors and cluster models, the electrophilic/nucleophilic activities of bare and chloride-coated CdSe clusters were studied to reveal the suppression mechanism of Cl-passivated QDs and compared to experimental observations. The surface atoms of bare clusters have higher activity than inner atoms and their activity decreases with cluster size. In the ligand-coated clusters, the Cd atom remains as the electrophilic site, while the nucleophilic site of Se atoms is replaced by Cl atoms. The activities of Cd and Cl atoms in the coated clusters are, however, remarkably weaker than those in bare clusters. Cluster size, dangling atoms, ligand coverage, electronegativity of ligand atoms, and solvent (water) were found to have considerable influence on the activity of surface atoms. The suppression of surface trap states in Cl-passivated QDs was attributed to the reduction of electrophilic/nucleophilic activity of Cd/Se/Cl atoms. Both saturation to under-coordinated surface atoms and proper selection for the electron donating/accepting strength of ligands are crucial for eliminating the charge carrier traps. Our calculations predicted a similar suppressing effect of chloride ligands with experiments and provided a simple but effective approach to assess the charge carrier trapping behaviors of semiconductor QDs.

Dynamic secondary ion mass spectroscopy of Au nanoparticles on Si wafer using Bi3+ as primary ion coupled with surface etching by Ar cluster ion beam: The effect of etching conditions on surface structure

NASA Astrophysics Data System (ADS)

Park, Eun Ji; Choi, Chang Min; Kim, Il Hee; Kim, Jung-Hwan; Lee, Gaehang; Jin, Jong Sung; Ganteför, Gerd; Kim, Young Dok; Choi, Myoung Choul

2018-01-01

Wet-chemically synthesized Au nanoparticles were deposited on Si wafer surfaces, and the secondary ions mass spectra (SIMS) from these samples were collected using Bi3+ with an energy of 30 keV as the primary ions. In the SIMS, Au cluster cations with a well-known, even-odd alteration pattern in the signal intensity were observed. We also performed depth profile SIMS analyses, i.e., etching the surface using an Ar gas cluster ion beam (GCIB), and a subsequent Bi3+ SIMS analysis was repetitively performed. Here, two different etching conditions (Ar1600 clusters of 10 keV energy or Ar1000 of 2.5 keV denoted as "harsh" or "soft" etching conditions, respectively) were used. Etching under harsh conditions induced emission of the Au-Si binary cluster cations in the SIMS spectra of the Bi3+ primary ions. The formation of binary cluster cations can be induced by either fragmentation of Au nanoparticles or alloying of Au and Si, increasing Au-Si coordination on the sample surface during harsh GCIB etching. Alternatively, use of the soft GCIB etching conditions resulted in exclusive emission of pure Au cluster cations with nearly no Au-Si cluster cation formation. Depth profile analyses of the Bi3+ SIMS combined with soft GCIB etching can be useful for studying the chemical environments of atoms at the surface without altering the original interface structure during etching.

IPC two-color analysis of x ray galaxy clusters

NASA Technical Reports Server (NTRS)

White, Raymond E., III

1990-01-01

The mass distributions were determined of several clusters of galaxies by using X ray surface brightness data from the Einstein Observatory Imaging Proportional Counter (IPC). Determining cluster mass distributions is important for constraining the nature of the dark matter which dominates the mass of galaxies, galaxy clusters, and the Universe. Galaxy clusters are permeated with hot gas in hydrostatic equilibrium with the gravitational potentials of the clusters. Cluster mass distributions can be determined from x ray observations of cluster gas by using the equation of hydrostatic equilibrium and knowledge of the density and temperature structure of the gas. The x ray surface brightness at some distance from the cluster is the result of the volume x ray emissivity being integrated along the line of sight in the cluster.

Comparison of Cluster, Slab, and Analytic Potential Models for the Dimethyl Methylphosphonate (DMMP)/TiO2 (110) Intermolecular Interaction

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

Yang, Li; Tunega, Daniel; Xu, Lai

2013-08-29

In a previous study (J. Phys. Chem. C 2011, 115, 12403) cluster models for the TiO2 rutile (110) surface and MP2 calculations were used to develop an analytic potential energy function for dimethyl methylphosphonate (DMMP) interacting with this surface. In the work presented here, this analytic potential and MP2 cluster models are compared with DFT "slab" calculations for DMMP interacting with the TiO2 (110) surface and with DFT cluster models for the TiO2 (110) surface. The DFT slab calculations were performed with the PW91 and PBE functionals. The analytic potential gives DMMP/ TiO2 (110) potential energy curves in excellent agreementmore » with those obtained from the slab calculations. The cluster models for the TiO2 (110) surface, used for the MP2 calculations, were extended to DFT calculations with the B3LYP, PW91, and PBE functional. These DFT calculations do not give DMMP/TiO2 (110) interaction energies which agree with those from the DFT slab calculations. Analyses of the wave functions for these cluster models show that they do not accurately represent the HOMO and LUMO for the surface, which should be 2p and 3d orbitals, respectively, and the models also do not give an accurate band gap. The MP2 cluster models do not accurately represent the LUMO and that they give accurate DMMP/TiO2 (110) interaction energies is apparently fortuitous, arising from their highly inaccurate band gaps. Accurate cluster models, consisting of 7, 10, and 15 Ti-atoms and which have the correct HOMO and LUMO properties, are proposed. The work presented here illustrates the care that must be taken in "constructing" cluster models which accurately model surfaces.« less

Effect of nanostructure on rapid boiling of water on a hot copper plate: a molecular dynamics study

NASA Astrophysics Data System (ADS)

Fu, Ting; Mao, Yijin; Tang, Yong; Zhang, Yuwen; Yuan, Wei

2016-08-01

Molecular dynamic simulations are performed to study the effects of nanostructure on rapid boiling of water that is suddenly heated by a hot copper plate. The results show that the nanostructure has significant effects on energy transfer from solid copper plate to liquid water and phase change process from liquid water to vapor. The liquid water on the solid surface rapidly boil after contacting with an extremely hot copper plate and consequently a cluster of liquid water moves upward during phase change. The temperature of the water film when it separates from solid surface and its final temperature when the system is at equilibrium strongly depend on the size of the nanostructure. These temperatures increase with increasing size of nanostructure. Furthermore, a non-vaporized molecular layer is formed on the surface of the copper plate even continuous heat flux is passing into water domain through the plate.

Mass analysis of neutral particles and ions released during electrical breakdowns on spacecraft surfaces

NASA Technical Reports Server (NTRS)

Kendall, B. R. F.

1983-01-01

A specialized spectrometer was designed and developed to measure the mass and velocity distributions of neutral particles (molecules and molecular clusters) released from metal-backed Teflon and Kapton films. Promising results were obtained with an insulation breakdown initiation system based on a moveable contact touching the insulated surfaces. A variable energy, high voltage pulse is applied to the contact. The resulting surface damage sites can be made similar in size and shape to those produced by a high voltage electron beam system operating at similar discharge energies. The point discharge apparatus was used for final development of several high speed recording systems and for measurements of the composition of the materials given off by the discharge. Results with this apparatus show evolution of large amounts of fluorocarbon fragments from discharge through Teflon FEP, while discharges through Kapton produce mainly very light hydrocarbon fragments at masses below about 80 a.m.u.

Epidemiological Survey of Listeria monocytogenes in a gravlax salmon processing line

PubMed Central

Cruz, C.D.; Silvestre, F.A.; Kinoshita, E.M.; Landgraf, M.; Franco, B.D.G.M.; Destro, M.T.

2008-01-01

Listeria monocytogenes is a cause of concern to food industries, mainly for those producing ready-to-eat (RTE) products. This microorganism can survive processing steps such as curing and cold smoking and is capable of growing under refrigeration temperatures. Its presence in RTE fish products with extended shelf life may be a risk to the susceptible population. One example of such a product is gravlax salmon; a refrigerated fish product not exposed to listericidal processes and was the subject of this study. In order to evaluate the incidence and dissemination of L. monocytogenes 415 samples were collected at different steps of a gravlax salmon processing line in São Paulo state, Brazil. L. monocytogenes was confirmed in salmon samples (41%), food contact surfaces (32%), non-food contact surfaces (43%) and of food handlers’ samples (34%), but could not be detected in any ingredient. 179 L. monocytogenes isolates randomly selected were serogrouped and typed by PFGE. Most of L. monocytogenes strains belonged to serogroup 1 (73%). 61 combined pulsotypes were found and a dendrogram identified six clusters: most of the strains (120) belonged to cluster A. It was suggested that strains arriving into the plant via raw material could establish themselves in the processing environment contaminating the final product. The wide dissemination of L. monocytogenes in this plant indicates that a great effort has to be taken to eliminate the microorganism from these premises, even though it was not observed multiplication of the microorganism in the final product stored at 4°C up to 90 days. PMID:24031233

Crystalline embryos at ice-vapor interfaces

NASA Technical Reports Server (NTRS)

Bartley, D. L.

1976-01-01

The nucleation of small monolayer ice-like clusters at the basal and prism ice-vapor interfaces is considered. It is found that the basal surfaces prefer triangular embryos with an orientation that reverses from layer to layer, whereas the most stable clusters on the prism surfaces are rectangular in configuration. At any given saturation ratio, the preferred prism clusters are found to have a critical energy of formation significantly lower than that of the basal clusters, basically because of differences in cluster corner free energies.

Reexamining cluster radioactivity in trans-lead nuclei with consideration of specific density distributions in daughter nuclei and clusters

NASA Astrophysics Data System (ADS)

Qian, Yibin; Ren, Zhongzhou; Ni, Dongdong

2016-08-01

We further investigate the cluster emission from heavy nuclei beyond the lead region in the framework of the preformed cluster model. The refined cluster-core potential is constructed by the double-folding integral of the density distributions of the daughter nucleus and the emitted cluster, where the radius or the diffuseness parameter in the Fermi density distribution formula is determined according to the available experimental data on the charge radii and the neutron skin thickness. The Schrödinger equation of the cluster-daughter relative motion is then solved within the outgoing Coulomb wave-function boundary conditions to obtain the decay width. It is found that the present decay width of cluster emitters is clearly enhanced as compared to that in the previous case, which involved the fixed parametrization for the density distributions of daughter nuclei and clusters. Among the whole procedure, the nuclear deformation of clusters is also introduced into the calculations, and the degree of its influence on the final decay half-life is checked to some extent. Moreover, the effect from the bubble density distribution of clusters on the final decay width is carefully discussed by using the central depressed distribution.

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

Globular clusters in high-redshift dwarf galaxies: a case study from the Local Group

NASA Astrophysics Data System (ADS)

Zick, Tom O.; Weisz, Daniel R.; Boylan-Kolchin, Michael

2018-06-01

We present the reconstructed evolution of rest-frame ultraviolet (UV) luminosities of the most massive Milky Way dwarf spheroidal satellite galaxy, Fornax, and its five globular clusters (GCs) across redshift, based on analysis of the stellar fossil record and stellar population synthesis modelling. We find that (1) Fornax's (proto-)GCs can generate 10-100 times more UV flux than the field population, despite comprising <˜{5} per cent of the stellar mass at the relevant redshifts; (2) due to their respective surface brightnesses, it is more likely that faint, compact sources in the Hubble Frontier Fields (HFFs) are GCs hosted by faint galaxies, than faint galaxies themselves. This may significantly complicate the construction of a galaxy UV luminosity function at z > 3. (3) GC formation can introduce order-of-magnitude errors in abundance matching. We also find that some compact HFF objects are consistent with the reconstructed properties of Fornax's GCs at the same redshifts (e.g. surface brightness, star formation rate), suggesting we may have already detected proto-GCs in the early Universe. Finally, we discuss the prospects for improving the connections between local GCs and proto-GCs detected in the early Universe.

Understanding photocatalytic metallization of preadsorbed ionic gold on titania, ceria, and zirconia.

PubMed

Kydd, Richard; Scott, Jason; Teoh, Wey Yang; Chiang, Ken; Amal, Rose

2010-02-02

A nonaqueous photodeposition procedure for forming Au nanoparticles on semiconducting supports (TiO(2), CeO(2), and ZrO(2)) was investigated. Intrinsic excitation of the support was sufficient to induce Au(0) nucleation, without the need for an organic hole-scavenging species. Photoreduction rates were higher over TiO(2) and ZrO(2) than over CeO(2), likely due to a lower rate of photogenerated electron recombination. Illumination resulted in metallization of the adsorbed Au species and formation of crystalline Au nanoparticles dispersed across the oxide surfaces. On the basis of transmission electron microscopy (TEM) evidence of a strong Au particle-metal oxide interaction, it is proposed that Au deposit formation proceeds via the nucleation of highly dispersed clusters which can diffuse and amalgamate at room temperature to form larger surface-defect-immobilized clusters, with the final particle size being significantly smaller than that achieved by conventional aqueous photodeposition. From this work, it is possible to draw several new fundamental insights, with regards to both the nonaqueous photodeposition process and the general mechanism by which dispersed metallic Au nanoparticles are formed from ionic precursors adsorbed upon metal oxide supports.

Dynamic Cluster Size Effects on the Glass Transition of Thin Films

NASA Astrophysics Data System (ADS)

Wool, Richard

2013-03-01

During cooling from the melt of amorphous materials, it has been shown experimentally that dynamic rigid clusters form in equilibrium with the liquid and their relaxation behavior determines the kinetic nature of Tg [Stanzione et al, J. Non Cryst Solids 357(2): 311-319 2011]. The fractal clusters of size R ~ 5-60 nm (polystyrene) have relaxation times τ ~ R1.8 (solid-to-liquid). They are analogous to sub critical size embryos during crystallization as the amorphous material tries to crystallize due to the strong intermolecular forces at T < Tm ; they are not related to density fluctuations or surface capillary waves. In free-standing thin films of thickness h, several important events occur: (a) The large clusters with R > h are excluded and the thin films have an average faster relaxation time compared to the bulk; consequently Tg decreases as h decreases. (b) The segmental dynamics at the 1 nm scale are largely not affected by nanoconfinement since Tg is determined only by the cluster dynamics with R >> 1 nm. (c) The mobile layer on the surface of free standing films is due to the presence of smaller clusters on the surface which will disappear with increasing rate of testing. (d) With adhesion to a solid substrate, the surface mobile layer disappears as the surface clusters size grow and the change in Tg is suppressed. (e) Physical aging is controlled by the relaxation of the rigid fractal clusters and in thin films, physical aging will occur more rapidly compared to the bulk. (f) The large effect of molecular weight M on Tg appears to be related to the effect on the cluster size distribution giving smaller clusters and faster relation times with increasing M. These results are in accord with the Twinkling Fractal theory of the glass transition.

A Comparison of Young Star Properties with Local Galactic Environment for LEGUS/LITTLE THINGS Dwarf Irregular Galaxies

NASA Astrophysics Data System (ADS)

Hunter, Deidre A.; Adamo, Angela; Elmegreen, Bruce G.; Gallardo, Samavarti; Lee, Janice C.; Cook, David O.; Thilker, David; Kayitesi, Bridget; Kim, Hwihyun; Kahre, Lauren; Ubeda, Leonardo; Bright, Stacey N.; Ryon, Jenna E.; Calzetti, Daniela; Tosi, Monica; Grasha, Kathryn; Messa, Matteo; Fumagalli, Michele; Dale, Daniel A.; Sabbi, Elena; Cignoni, Michele; Smith, Linda J.; Gouliermis, Dimitrios M.; Grebel, Eva K.; Aloisi, Alessandra; Whitmore, Bradley C.; Chandar, Rupali; Johnson, Kelsey E.

2018-07-01

We have explored the role environmental factors play in determining characteristics of young stellar objects in nearby dwarf irregular and blue compact dwarf galaxies. Star clusters are characterized by concentrations, masses, and formation rates; OB associations by mass and mass surface density; O stars by their numbers and near-ultraviolet absolute magnitudes; and H II regions by Hα surface brightnesses. These characteristics are compared to surrounding galactic pressure, stellar mass density, H I surface density, and star formation rate (SFR) surface density. We find no trend of cluster characteristics with environmental properties, implying that larger-scale effects are more important in determining cluster characteristics or that rapid dynamical evolution erases any memory of the initial conditions. On the other hand, the most massive OB associations are found at higher pressure and H I surface density, and there is a trend of higher H II region Hα surface brightness with higher pressure, suggesting that a higher concentration of massive stars and gas is found preferentially in regions of higher pressure. At low pressures we find massive stars but not bound clusters and OB associations. We do not find evidence for an increase of cluster formation efficiency as a function of SFR density. However, there is an increase in the ratio of the number of clusters to the number of O stars with increasing pressure, perhaps reflecting an increase in clustering properties with SFR.

The signaling phospholipid PIP 3 creates a new interaction surface on the nuclear receptor SF-1

DOE PAGES

Blind, Raymond D.; Sablin, Elena P.; Kuchenbecker, Kristopher M.; ...

2014-10-06

We previously reported that lipids PI(4,5)P 2 (PIP 2) and PI(3,4,5)P 3 (PIP 3) bind NR5A nuclear receptors to regulate their activity. Here, the crystal structures of PIP 2 and PIP 3 bound to NR5A1 (SF-1) define a new interaction surface that is organized by the solvent-exposed PIPn headgroups. We find that stabilization by the PIP 3 ligand propagates a signal that increases coactivator recruitment to SF-1, consistent with our earlier work showing that PIP 3 increases SF-1 activity. This newly created surface harbors a cluster of human mutations that lead to endocrine disorders, thus explaining how these puzzling mutationsmore » cripple SF-1 activity. Finally, we propose that this new surface acts as a PIP 3-regulated interface between SF-1 and coregulatory proteins, analogous to the function of membrane-bound phosphoinositides.« less

Surface properties for α-cluster nuclear matter

NASA Astrophysics Data System (ADS)

Castro, J. J.; Soto, J. R.; Yépez, E.

2013-03-01

We introduce a new microscopic model for α-cluster matter, which simulates the properties of ordinary nuclear matter and α-clustering in a curved surface of a large but finite nucleus. The model is based on a nested icosahedral fullerene-like multiple-shell structure, where each vertex is occupied by a microscopic α-particle. The novel aspect of this model is that it allows a consistent description of nuclear surface properties from microscopic parameters to be made without using the leptodermous expansion. In particular, we show that the calculated surface energy is in excellent agreement with the corresponding coefficient of the Bethe-Weizäcker semi-empirical mass formula. We discuss the properties of the surface α-cluster state, which resembles an ultra cold bosonic quantum gas trapped in an optical lattice. By comparing the surface and interior states we are able to estimate the α preformation probability. Possible extensions of this model to study nuclear dynamics through surface vibrations and departures from approximate sphericity are mentioned.

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

Jung, Woo-Young; Seol, Jae-Bok, E-mail: jb-seol@postech.ac.kr; Kwak, Chan-Min

The compositional distribution of In atoms in InGaN/GaN multiple quantum wells is considered as one of the candidates for carrier localization center, which enhances the efficiency of the light-emitting diodes. However, two challenging issues exist in this research area. First, an inhomogeneous In distribution is initially formed by spinodal decomposition during device fabrication as revealed by transmission electron microscopy. Second, electron-beam irradiation during microscopy causes the compositional inhomogeneity of In to appear as a damage contrast. Here, a systematic approach was proposed in this study: Electron-beam with current density ranging from 0 to 20.9 A/cm{sup 2} was initially exposed to themore » surface regions during microscopy. Then, the electron-beam irradiated regions at the tip surface were further removed, and finally, atom probe tomography was performed to run the samples without beam-induced damage and to evaluate the existence of local inhomegenity of In atoms. We proved that after eliminating the electron-beam induced damage regions, no evidence of In clustering was observed in the blue-emitting InGaN/GaN devices. In addition, it is concluded that the electron-beam induced localization of In atoms is a surface-related phenomenon, and hence spinodal decomposition, which is typically responsible for such In clustering, is negligible for biaxially strained blue-emitting InGaN/GaN devices.« less

The method of approximate cluster analysis and the three-dimensional diagram of optical characteristics of the lunar surface

NASA Astrophysics Data System (ADS)

Evsyukov, N. N.

1984-12-01

An approximate isolation algorithm for the isolation of multidimensional clusters is developed and applied in the construction of a three-dimensional diagram of the optical characteristics of the lunar surface. The method is somewhat analogous to that of Koontz and Fukunaga (1972) and involves isolating two-dimensional clusters, adding a new characteristic, and linearizing, a cycle which is repeated a limited number of times. The lunar-surface parameters analyzed are the 620-nm albedo, the 620/380-nm color index, and the 950/620-nm index. The results are presented graphically; the reliability of the cluster-isolation process is discussed; and some correspondences between known lunar morphology and the cluster maps are indicated.

Ultraviolet and infrared laser-induced fragmentation of free (CF{sub 3}I){sub n} clusters in a molecular beam and (CF{sub 3}I){sub n} clusters inside or on the surface of large (Xe){sub m} clusters

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

Apatin, V. M.; Lokhman, V. N.; Makarov, G. N., E-mail: gmakarov@isan.troitsk.ru

The fragmentation of free homogeneous (CF{sub 3}I){sub n} clusters in a molecular beam (n ≤ 45 is the average number of molecules in the cluster) and (CF{sub 3}I){sub n} clusters inside or on the surface of large (Xe){sub m} clusters (m ≥ 100 is the average number of atoms in the cluster) by ultraviolet and infrared laser radiations has been studied. These three types of (CF{sub 3}I){sub n} clusters are shown to have different stabilities with respect to fragmentation by both ultraviolet and infrared radiations and completely different dependences of the fragmentation probability on the energy of ultraviolet and infraredmore » radiations. When exposed to ultraviolet radiation, the free (CF{sub 3}I){sub n} clusters fragment at comparatively low fluences (Φ{sub UV} ≤ 0.15 J cm{sup −2}) and the weakest energy dependence of the fragmentation probability is observed for them. A stronger energy dependence of the fragmentation probability is observed for the (CF{sub 3}I){sub n} clusters localized inside (Xe){sub m} clusters, and the strongest dependence is observed for the (CF{sub 3}I){sub n} clusters located on the surface of (Xe){sub m} clusters. When the clusters are exposed to infrared radiation, the homogeneous (CF{sub 3}I){sub n} clusters efficiently fragment at low fluences (Φ{sub IR} ≤ 25 mJ cm{sup −2}), higher fluences (Φ{sub IR} ≈ 75 mJ cm{sup −2}) are needed for the fragmentation of the (CF{sub 3}I){sub n} localized inside (Xe){sub m} clusters, and even higher fluences (Φ{sub IR} ≈ 150 mJ cm{sup −2}) are needed for the fragmentation of the (CF{sub 3}I){sub n} clusters located on the surface of (Xe){sub m} clusters. It has been established that small (CF{sub 3}I){sub n} clusters located on the surface of (Xe){sub m} clusters do not fragment up to fluences Φ{sub IR} ≈ 250 mJ cm{sup −2}. The fragmentation efficiency of (CF{sub 3}I){sub n} clusters is shown to be the same (at the same fluence) when they are excited by both pulsed (τ{sub p} ≈ 150 ns) and continuous-wave infrared laser radiations. Possible causes of such a pattern of ultraviolet and infrared laser-induced fragmentation of these clusters are discussed.« less

Targeted Single-Site MOF Node Modification: Trivalent Metal Loading via Atomic Layer Deposition

DOE PAGES

Kim, In Soo; Borycz, Joshua; Platero-Prats, Ana E.; ...

2015-07-02

Postsynthetic functionalization of metal organic frameworks (MOFs) enables the controlled, high-density incorporation of new atoms on a crystallographically precise framework. Leveraging the broad palette of known atomic layer deposition (ALD) chemistries, ALD in MOFs (AIM) is one such targeted approach to construct diverse, highly functional, few-atom clusters. In this paper, we demonstrate the saturating reaction of trimethylindium (InMe 3) with the node hydroxyls and ligated water of NU-1000, which takes place without significant loss of MOF crystallinity or internal surface area. We computationally identify the elementary steps by which trimethylated trivalent metal compounds (ALD precursors) react with this Zr-based MOFmore » node to generate a uniform and well characterized new surface layer on the node itself, and we predict a final structure that is fully consistent with experimental X-ray pair distribution function (PDF) analysis. Finally, we further demonstrate tunable metal loading through controlled number density of the reactive handles (–OH and –OH 2) achieved through node dehydration at elevated temperatures.« less

Targeted Single-Site MOF Node Modification: Trivalent Metal Loading via Atomic Layer Deposition

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

Kim, In Soo; Borycz, Joshua; Platero-Prats, Ana E.

Postsynthetic functionalization of metal organic frameworks (MOFs) enables the controlled, high-density incorporation of new atoms on a crystallographically precise framework. Leveraging the broad palette of known atomic layer deposition (ALD) chemistries, ALD in MOFs (AIM) is one such targeted approach to construct diverse, highly functional, few-atom clusters. In this paper, we demonstrate the saturating reaction of trimethylindium (InMe 3) with the node hydroxyls and ligated water of NU-1000, which takes place without significant loss of MOF crystallinity or internal surface area. We computationally identify the elementary steps by which trimethylated trivalent metal compounds (ALD precursors) react with this Zr-based MOFmore » node to generate a uniform and well characterized new surface layer on the node itself, and we predict a final structure that is fully consistent with experimental X-ray pair distribution function (PDF) analysis. Finally, we further demonstrate tunable metal loading through controlled number density of the reactive handles (–OH and –OH 2) achieved through node dehydration at elevated temperatures.« less

Semiconductor nanocrystals covalently bound to solid inorganic surfaces using self-assembled monolayers

DOEpatents

Alivisatos, A. Paul; Colvin, Vicki L.

1998-01-01

Methods are described for attaching semiconductor nanocrystals to solid inorganic surfaces, using self-assembled bifunctional organic monolayers as bridge compounds. Two different techniques are presented. One relies on the formation of self-assembled monolayers on these surfaces. When exposed to solutions of nanocrystals, these bridge compounds bind the crystals and anchor them to the surface. The second technique attaches nanocrystals already coated with bridge compounds to the surfaces. Analyses indicate the presence of quantum confined clusters on the surfaces at the nanolayer level. These materials allow electron spectroscopies to be completed on condensed phase clusters, and represent a first step towards synthesis of an organized assembly of clusters. These new products are also disclosed.

Efficient red luminescence from organic-soluble Au25 clusters by ligand structure modification

NASA Astrophysics Data System (ADS)

Mathew, Ammu; Varghese, Elizabeth; Choudhury, Susobhan; Pal, Samir Kumar; Pradeep, T.

2015-08-01

An efficient method to enhance visible luminescence in a visibly non-luminescent organic-soluble 4-(tert butyl)benzyl mercaptan (SBB)-stabilized Au25 cluster has been developed. This method relies mainly on enhancing the surface charge density on the cluster by creating an additional shell of thiolate on the cluster surface, which enhances visible luminescence. The viability of this method has been demonstrated by imparting red luminescence to various ligand-protected quantum clusters (QCs), observable to the naked eye. The bright red luminescent material derived from Au25SBB18 clusters was characterized using UV-vis and luminescence spectroscopy, TEM, SEM/EDS, XPS, TG, ESI and MALDI mass spectrometry, which collectively proposed an uncommon molecular formula of Au29SBB24S, suggested to be due to different stapler motifs protecting the Au25 core. The critical role of temperature on the emergence of luminescence in QCs has been studied. The restoration of the surface ligand shell on the Au25 cluster and subsequent physicochemical modification to the cluster were probed by various mass spectral and spectroscopic techniques. Our results provide fundamental insights into the ligand characteristics determining luminescence in QCs.An efficient method to enhance visible luminescence in a visibly non-luminescent organic-soluble 4-(tert butyl)benzyl mercaptan (SBB)-stabilized Au25 cluster has been developed. This method relies mainly on enhancing the surface charge density on the cluster by creating an additional shell of thiolate on the cluster surface, which enhances visible luminescence. The viability of this method has been demonstrated by imparting red luminescence to various ligand-protected quantum clusters (QCs), observable to the naked eye. The bright red luminescent material derived from Au25SBB18 clusters was characterized using UV-vis and luminescence spectroscopy, TEM, SEM/EDS, XPS, TG, ESI and MALDI mass spectrometry, which collectively proposed an uncommon molecular formula of Au29SBB24S, suggested to be due to different stapler motifs protecting the Au25 core. The critical role of temperature on the emergence of luminescence in QCs has been studied. The restoration of the surface ligand shell on the Au25 cluster and subsequent physicochemical modification to the cluster were probed by various mass spectral and spectroscopic techniques. Our results provide fundamental insights into the ligand characteristics determining luminescence in QCs. Electronic supplementary information (ESI) available: Additional data on characterization of red luminescent Au29 QC and comparison with parent Au25SBB18 are given. See DOI: 10.1039/c5nr03457d

The effect of the morphology of supported subnanometer Pt clusters on the first and key step of CO 2 photoreduction [Morphology effect of supported subnanometer Pt clusters on first and key step of CO 2 photoreduction

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

Yang, Chi -Ta; Wood, Brandon C.; Bhethanabotla, Venkat R.

2015-09-04

In this study, using density functional theory calculations, we investigate the influence of size-dependent cluster morphology on the synergistic catalytic properties of anatase TiO 2(101) surfaces decorated with subnanometer Pt clusters. Focusing on the formation of the key precursor in the CO 2 photoreduction reaction (bent CO 2 –), we find that flatter (2D-like) Pt clusters that “wet” the TiO 2 surface offer significantly less benefit than 3D-like Pt clusters. We attribute the differences to three factors. First, the 3D clusters provide a greater number of accessible Pt–TiO 2 interfacial sites with geometries that can aid CO 2 bond bendingmore » and charge transfer processes. Second, binding competition among each Pt–CO 2 bonding interaction mitigates maximum orbital overlaps, leading to insufficient CO 2 binding. Third and also most interestingly, the 3D clusters tend to possess higher structural fluxionality than the flatter clusters, which is shown to correlate positively with CO2 binding strength. The preferred morphology adopted by the clusters depends on several factors, including the cluster size and the presence of oxygen vacancies on the TiO 2 surface; this suggests a strategy for optimizing the synergistic effect between Pt clusters and TiO 2 surfaces for CO 2 photocatalysis. Clusters of ~6–8 atoms should provide the largest benefit, since they retain the desired 3D morphology, yet are small enough to exhibit high structural fluxionality. Electronic structure analysis provides additional insight into the electronic motivations for the enhanced binding of CO 2 on TiO 2-supported 3D Pt clusters, as well as suppressed binding on flattened, 2D-like clusters.« less

Bootstrap Percolation on Homogeneous Trees Has 2 Phase Transitions

NASA Astrophysics Data System (ADS)

Fontes, L. R. G.; Schonmann, R. H.

2008-09-01

We study the threshold θ bootstrap percolation model on the homogeneous tree with degree b+1, 2≤ θ≤ b, and initial density p. It is known that there exists a nontrivial critical value for p, which we call p f , such that a) for p> p f , the final bootstrapped configuration is fully occupied for almost every initial configuration, and b) if p< p f , then for almost every initial configuration, the final bootstrapped configuration has density of occupied vertices less than 1. In this paper, we establish the existence of a distinct critical value for p, p c , such that 0< p c < p f , with the following properties: 1) if p≤ p c , then for almost every initial configuration there is no infinite cluster of occupied vertices in the final bootstrapped configuration; 2) if p> p c , then for almost every initial configuration there are infinite clusters of occupied vertices in the final bootstrapped configuration. Moreover, we show that 3) for p< p c , the distribution of the occupied cluster size in the final bootstrapped configuration has an exponential tail; 4) at p= p c , the expected occupied cluster size in the final bootstrapped configuration is infinite; 5) the probability of percolation of occupied vertices in the final bootstrapped configuration is continuous on [0, p f ] and analytic on ( p c , p f ), admitting an analytic continuation from the right at p c and, only in the case θ= b, also from the left at p f .

Reaction and Aggregation Dynamics of Cell Surface Receptors

NASA Astrophysics Data System (ADS)

Wang, Michelle Dong

This dissertation is composed of both theoretical and experimental studies of cell surface receptor reaction and aggregation. Project I studies the reaction rate enhancement due to surface diffusion of a bulk dissolved ligand with its membrane embedded target, using numerical calculations. The results show that the reaction rate enhancement is determined by ligand surface adsorption and desorption kinetic rates, surface and bulk diffusion coefficients, and geometry. In particular, we demonstrate that the ligand surface adsorption and desorption kinetic rates, rather than their ratio (the equilibrium constant), are important in rate enhancement. The second and third projects are studies of acetylcholine receptor clusters on cultured rat myotubes using fluorescence techniques after labeling the receptors with tetramethylrhodamine -alpha-bungarotoxin. The second project studies when and where the clusters form by making time-lapse movies. The movies are made from overlay of the pseudocolored total internal reflection fluorescence (TIRF) images of the cluster, and the schlieren images of the cell cultures. These movies are the first movies made using TIRF, and they clearly show the cluster formation from the myoblast fusion, the first appearance of clusters, and the eventual disappearance of clusters. The third project studies the fine structural features of individual clusters observed under TIRF. The features were characterized with six parameters by developing a novel fluorescence technique: spatial fluorescence autocorrelation. These parameters were then used to study the feature variations with age, and with treatments of drugs (oligomycin and carbachol). The results show little variation with age. However, drug treatment induced significant changes in some parameters. These changes were different for oligomycin and carbachol, which indicates that the two drugs may eliminate clusters through different mechanisms.

Classification Order of Surface-Confined Intermixing at Epitaxial Interface

NASA Astrophysics Data System (ADS)

Michailov, M.

The self-organization phenomena at epitaxial interface hold special attention in contemporary material science. Being relevant to the fundamental physical problem of competing, long-range and short-range atomic interactions in systems with reduced dimensionality, these phenomena have found exacting academic interest. They are also of great technological importance for their ability to bring spontaneous formation of regular nanoscale surface patterns and superlattices with exotic properties. The basic phenomenon involved in this process is surface diffusion. That is the motivation behind the present study which deals with important details of diffusion scenarios that control the fine atomic structure of epitaxial interface. Consisting surface imperfections (terraces, steps, kinks, and vacancies), the interface offers variety of barriers for surface diffusion. Therefore, the adatoms and clusters need a certain critical energy to overcome the corresponding diffusion barriers. In the most general case the critical energies can be attained by variation of the system temperature. Hence, their values define temperature limits of system energy gaps associated with different diffusion scenarios. This systematization imply classification order of surface alloying: blocked, incomplete, and complete. On that background, two diffusion problems, related to the atomic-scale surface morphology, will be discussed. The first problem deals with diffusion of atomic clusters on atomically smooth interface. On flat domains, far from terraces and steps, we analyzed the impact of size, shape, and cluster/substrate lattice misfit on the diffusion behavior of atomic clusters (islands). We found that the lattice constant of small clusters depends on the number N of building atoms at 1 < N ≤ 10. In heteroepitaxy, this effect of variable lattice constant originates from the enhanced charge transfer and the strong influence of the surface potential on cluster atomic arrangement. At constant temperature, the variation of the lattice constant leads to variable misfit which affects the island migration. The cluster/substrate commensurability influences the oscillation behavior of the diffusion coefficient caused by variation in the cluster shape. We discuss the results in a physical model that implies cluster diffusion with size-dependent cluster/substrate misfit. The second problem is devoted to diffusion phenomena in the vicinity of atomic terraces on stepped or vicinal surfaces. Here, we develop a computational model that refines important details of diffusion behavior of adatoms accounting for the energy barriers at specific atomic sites (smooth domains, terraces, and steps) located on the crystal surface. The dynamic competition between energy gained by mixing and substrate strain energy results in diffusion scenario where adatoms form alloyed islands and alloyed stripes in the vicinity of terrace edges. Being in agreement with recent experimental findings, the observed effect of stripe and island alloy formation opens up a way regular surface patterns to be configured at different atomic levels on the crystal surface. The complete surface alloying of the entire interface layer is also briefly discussed with critical analysis and classification of experimental findings and simulation data.

Ge quantum dot arrays grown by ultrahigh vacuum molecular-beam epitaxy on the Si(001) surface: nucleation, morphology, and CMOS compatibility

PubMed Central

2011-01-01

Issues of morphology, nucleation, and growth of Ge cluster arrays deposited by ultrahigh vacuum molecular beam epitaxy on the Si(001) surface are considered. Difference in nucleation of quantum dots during Ge deposition at low (≲600°C) and high (≳600°C) temperatures is studied by high resolution scanning tunneling microscopy. The atomic models of growth of both species of Ge huts--pyramids and wedges-- are proposed. The growth cycle of Ge QD arrays at low temperatures is explored. A problem of lowering of the array formation temperature is discussed with the focus on CMOS compatibility of the entire process; a special attention is paid upon approaches to reduction of treatment temperature during the Si(001) surface pre-growth cleaning, which is at once a key and the highest-temperature phase of the Ge/Si(001) quantum dot dense array formation process. The temperature of the Si clean surface preparation, the final high-temperature step of which is, as a rule, carried out directly in the MBE chamber just before the structure deposition, determines the compatibility of formation process of Ge-QD-array based devices with the CMOS manufacturing cycle. Silicon surface hydrogenation at the final stage of its wet chemical etching during the preliminary cleaning is proposed as a possible way of efficient reduction of the Si wafer pre-growth annealing temperature. PMID:21892938

Sub-nanometer glass surface dynamics induced by illumination

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

Nguyen, Duc; Nienhaus, Lea; Beckman Institute, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801

2015-06-21

Illumination is known to induce stress and morphology changes in opaque glasses. Amorphous silicon carbide (a-SiC) has a smaller bandgap than the crystal. Thus, we were able to excite with 532 nm light a 1 μm amorphous surface layer on a SiC crystal while recording time-lapse movies of glass surface dynamics by scanning tunneling microscopy (STM). Photoexcitation of the a-SiC surface layer through the transparent crystal avoids heating the STM tip. Up to 6 × 10{sup 4} s, long movies of surface dynamics with 40 s time resolution and sub-nanometer spatial resolution were obtained. Clusters of ca. 3-5 glass formingmore » units diameter are seen to cooperatively hop between two states at the surface. Photoexcitation with green laser light recruits immobile clusters to hop, rather than increasing the rate at which already mobile clusters hop. No significant laser heating was observed. Thus, we favor an athermal mechanism whereby electronic excitation of a-SiC directly controls glassy surface dynamics. This mechanism is supported by an exciton migration-relaxation-thermal diffusion model. Individual clusters take ∼1 h to populate states differently after the light intensity has changed. We believe the surrounding matrix rearranges slowly when it is stressed by a change in laser intensity, and clusters serve as a diagnostic. Such cluster hopping and matrix rearrangement could underlie the microscopic mechanism of photoinduced aging of opaque glasses.« less

Ceria nanoclusters on graphene/Ru(0001): A new model catalyst system

DOE PAGES

Novotny, Z.; Netzer, F. P.; Dohnalek, Z.

2016-03-22

In this study, the growth of ceria nanoclusters on single-layer graphene on Ru(0001) has been examined, with a view towards fabricating a stable system for model catalysis studies. The surface morphology and cluster distribution as a function of oxide coverage and substrate temperature has been monitored by scanning tunneling microscopy (STM), whereas the chemical composition of the cluster deposits has been determined by Auger electron spectroscopy (AES). The ceria nanoparticles are of the CeO 2(111)-type and are anchored at the intrinsic defects of the graphene surface, resulting in a variation of the cluster densities across the macroscopic sample surface. Themore » ceria clusters on graphene display a remarkable stability against reduction in ultrahigh vacuum up to 900 K, but some sintering of clusters is observed for temperatures > 450 K. The evolution of the cluster size distribution suggests that the sintering proceeds via a Smoluchowski ripening mechanism, i.e. diffusion and aggregation of entire clusters.« less

Synthesis efficiency of heavy carbon clusters from ETFE ablated by different numbers of laser pulse in vacuum

NASA Astrophysics Data System (ADS)

Shibagaki, K.; Takada, N.; Sasaki, K.; Kadota, K.

2002-09-01

We have carried out mass spectral analysis of positive ions produced by laser ablation of a copolymer of ethylene and tetrafluoroethylene (ETFE: [CH 2CH 2CF 2CF 2] n) in vacuum using time-of-flight mass spectrometry (TOF-MS). The surfaces of the ETFE targets irradiated by different numbers of laser pulse were analyzed by X-ray photoelectron spectroscopy (XPS) and scanning electron microscopy (SEM). Heavy carbon cluster ions C n+ with n≥30 were observed in the mass spectra. The fractional abundance of heavy clusters in the mass spectrum decreased with the number of laser pulse. On the other hand, carbon became rich in the atomic composition of the laser-irradiated surface, and the eroded area on the surface increased with the number of laser pulse. From these results, it is suggested that the carbon-rich material surface results in the less efficient production of heavy carbon clusters. In addition, it is also suggested that clustering reactions in eroded craters do not contribute to the synthesis of heavy clusters.

Cluster adsorption on amorphous and crystalline surfaces - A molecular dynamics study of model Pt on Cu and model Pd on Pt

NASA Technical Reports Server (NTRS)

Garofalini, S. H.; Halicioglu, T.; Pound, G. M.

1981-01-01

Molecular dynamics was used to study the structure, dispersion and short-time behavior of ten-atom clusters adsorbed onto amorphous and crystalline substrates, in which the cluster atoms differed from the substrate atoms. Two adatom-substrate model systems were chosen; one, in which the interaction energy between adatom pairs was greater than that between substrate pairs, and the other, in which the reverse was true. At relatively low temperature ranges, increased dispersion of cluster atoms occurred: (a) on the amorphous substrate as compared to the FCC(100) surface, (b) with increasing reduced temperature, and (c) with adatom-substrate interaction energy stronger than adatom-adatom interaction. Two-dimensional clusters (rafts) on the FCC(100) surface displayed migration of edge atoms only, indicating a mechanism for the cluster rotation and shape changes found in experimental studies.

An intermetallic Au24Ag20 superatom nanocluster stabilized by labile ligands.

PubMed

Wang, Yu; Su, Haifeng; Xu, Chaofa; Li, Gang; Gell, Lars; Lin, Shuichao; Tang, Zichao; Häkkinen, Hannu; Zheng, Nanfeng

2015-04-08

An intermetallic nanocluster containing 44 metal atoms, Au24Ag20(2-SPy)4(PhC≡C)20Cl2, was successfully synthesized and structurally characterized by single-crystal analysis and density funtional theory computations. The 44 metal atoms in the cluster are arranged as a concentric three-shell Au12@Ag20@Au12 Keplerate structure having a high symmetry. For the first time, the co-presence of three different types of anionic ligands (i.e., phenylalkynyl, 2-pyridylthiolate, and chloride) was revealed on the surface of metal nanoclusters. Similar to thiolates, alkynyls bind linearly to surface Au atoms using their σ-bonds, leading to the formation of two types of surface staple units (PhC≡C-Au-L, L = PhC≡C(-) or 2-pyridylthiolate) on the cluster. The co-presence of three different surface ligands allows the site-specific surface and functional modification of the cluster. The lability of PhC≡C(-) ligands on the cluster was demonstrated, making it possible to keep the metal core intact while removing partial surface capping. Moreover, it was found that ligand exchange on the cluster occurs easily to offer various derivatives with the same metal core but different surface functionality and thus different solubility.

A new systematic and quantitative approach to characterization of surface nanostructures using fuzzy logic

NASA Astrophysics Data System (ADS)

Al-Mousa, Amjed A.

Thin films are essential constituents of modern electronic devices and have a multitude of applications in such devices. The impact of the surface morphology of thin films on the device characteristics where these films are used has generated substantial attention to advanced film characterization techniques. In this work, we present a new approach to characterize surface nanostructures of thin films by focusing on isolating nanostructures and extracting quantitative information, such as the shape and size of the structures. This methodology is applicable to any Scanning Probe Microscopy (SPM) data, such as Atomic Force Microscopy (AFM) data which we are presenting here. The methodology starts by compensating the AFM data for some specific classes of measurement artifacts. After that, the methodology employs two distinct techniques. The first, which we call the overlay technique, proceeds by systematically processing the raster data that constitute the scanning probe image in both vertical and horizontal directions. It then proceeds by classifying points in each direction separately. Finally, the results from both the horizontal and the vertical subsets are overlaid, where a final decision on each surface point is made. The second technique, based on fuzzy logic, relies on a Fuzzy Inference Engine (FIE) to classify the surface points. Once classified, these points are clustered into surface structures. The latter technique also includes a mechanism which can consistently distinguish crowded surfaces from those with sparsely distributed structures and then tune the fuzzy technique system uniquely for that surface. Both techniques have been applied to characterize organic semiconductor thin films of pentacene on different substrates. Also, we present a case study to demonstrate the effectiveness of our methodology to identify quantitatively particle sizes of two specimens of gold nanoparticles of different nominal dimensions dispersed on a mica surface. A comparison with other techniques like: thresholding, watershed and edge detection is presented next. Finally, we present a systematic study of the fuzzy logic technique by experimenting with synthetic data. These results are discussed and compared along with the challenges of the two techniques.

Modeling the self-assembly of functionalized fullerenes on solid surfaces using Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Bubnis, Gregory J.

Since their discovery 25 years ago, carbon fullerenes have been widely studied for their unique physicochemical properties and for applications including organic electronics and photovoltaics. For these applications it is highly desirable for crystalline fullerene thin films to spontaneously self-assemble on surfaces. Accordingly, many studies have functionalized fullerenes with the aim of tailoring their intermolecular interactions and controlling interactions with the solid substrate. The success of these rational design approaches hinges on the subtle interplay of intermolecular forces and molecule-substrate interactions. Molecular modeling is well-suited to studying these interactions by directly simulating self-assembly. In this work, we consider three different fullerene functionalization approaches and for each approach we carry out Monte Carlo simulations of the self-assembly process. In all cases, we use a "coarse-grained" molecular representation that preserves the dominant physical interactions between molecules and maximizes computational efficiency. The first approach we consider is the traditional gold-thiolate SAM (self-assembled monolayer) strategy which tethers molecules to a gold substrate via covalent sulfur-gold bonds. For this we study an asymmetric fullerene thiolate bridged by a phenyl group. Clusters of 40 molecules are simulated on the Au(111) substrate at different temperatures and surface coverage densities. Fullerenes and S atoms are found to compete for Au(111) surface sites, and this competition prevents self-assembly of highly ordered monolayers. Next, we investigate self-assembled monolayers formed by fullerenes with hydrogen-bonding carboxylic acid substituents. We consider five molecules with different dimensions and symmetries. Monte Carlo cooling simulations are used to find the most stable solid structures of clusters adsorbed to Au(111). The results show cases where fullerene-Au(111) attraction, fullerene close-packing, and hydrogen-bonding interactions can cooperate to guide self-assembly or compete to hinder it. Finally, we consider three bis-fullerene molecules, each with a different "bridging group" covalently joining two fullerenes. To effectively study the competing "standing-up" and "lying-down" morphologies, we use Monte Carlo simulations in conjunction with replica exchange and force field biasing methods. For clusters adsorbed to smooth model surfaces, we determine free energy landscapes and demonstrate their utility for rationalizing and predicting self-assembly.

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

Zhu, Jia, E-mail: jia-zhu@jxnu.edu.cn, E-mail: zhangyf@fzu.edu.cn; Zhang, Hui; Tong, Yawen

The structures and electronic properties of bimetallic oxide CrW{sub 2}O{sub 9} clusters supported on the perfect and defective MgO(001) surfaces with three different color centers, F{sub S}{sup 0}, F{sub S}{sup +}, and F{sub S}{sup 2+} centers, respectively, have been investigated by density functional theory calculations. Our results show that the configurations, adsorption energies, charge transfers, and bonding modes of dispersed CrW{sub 2}O{sub 9} clusters are sensitive to the charge states of the F{sub S} centers. Compared with the gas-phase configuration, the CrW{sub 2}O{sub 9} clusters supported on the defective surfaces are distorted dramatically, which exhibit different chain structures. On themore » perfect MgO surface, the depositions of clusters do not involve obvious charge transfer, while the situation is quite different on the defective MgO(001) surfaces in which significant electron transfer occurs from the surface to the cluster. Interestingly, this effect becomes more remarkable for electron-rich oxygen vacancies (F{sub S}{sup 0} center) than that for electron-poor oxygen vacancies (F{sub S}{sup +} and F{sub S}{sup 2+} centers). Furthermore, our work reveals a progressive Brønsted acid sites where spin density preferentially localized around the Cr atoms not the W atoms for all kinds of F{sub S}-centers, indicating the better catalytic activities can be expected for CrW{sub 2}O{sub 9} cluster on defective MgO(001) surfaces with respect to the W{sub 3}O{sub 9} cluster.« less

In-depth comparative analysis of malaria parasite genomes reveals protein-coding genes linked to human disease in Plasmodium falciparum genome.

PubMed

Liu, Xuewu; Wang, Yuanyuan; Liang, Jiao; Wang, Luojun; Qin, Na; Zhao, Ya; Zhao, Gang

2018-05-02

Plasmodium falciparum is the most virulent malaria parasite capable of parasitizing human erythrocytes. The identification of genes related to this capability can enhance our understanding of the molecular mechanisms underlying human malaria and lead to the development of new therapeutic strategies for malaria control. With the availability of several malaria parasite genome sequences, performing computational analysis is now a practical strategy to identify genes contributing to this disease. Here, we developed and used a virtual genome method to assign 33,314 genes from three human malaria parasites, namely, P. falciparum, P. knowlesi and P. vivax, and three rodent malaria parasites, namely, P. berghei, P. chabaudi and P. yoelii, to 4605 clusters. Each cluster consisted of genes whose protein sequences were significantly similar and was considered as a virtual gene. Comparing the enriched values of all clusters in human malaria parasites with those in rodent malaria parasites revealed 115 P. falciparum genes putatively responsible for parasitizing human erythrocytes. These genes are mainly located in the chromosome internal regions and participate in many biological processes, including membrane protein trafficking and thiamine biosynthesis. Meanwhile, 289 P. berghei genes were included in the rodent parasite-enriched clusters. Most are located in subtelomeric regions and encode erythrocyte surface proteins. Comparing cluster values in P. falciparum with those in P. vivax and P. knowlesi revealed 493 candidate genes linked to virulence. Some of them encode proteins present on the erythrocyte surface and participate in cytoadhesion, virulence factor trafficking, or erythrocyte invasion, but many genes with unknown function were also identified. Cerebral malaria is characterized by accumulation of infected erythrocytes at trophozoite stage in brain microvascular. To discover cerebral malaria-related genes, fast Fourier transformation (FFT) was introduced to extract genes highly transcribed at the trophozoite stage. Finally, 55 candidate genes were identified. Considering that parasite-infected erythrocyte surface protein 2 (PIESP2) contains gap-junction-related Neuromodulin_N domain and that anti-PIESP2 might provide protection against malaria, we chose PIESP2 for further experimental study. Our analysis revealed a limited number of genes linked to human disease in P. falciparum genome. These genes could be interesting targets for further functional characterization.

Investigations into the mechanism of material removal and surface modification at atomic scale on stainless steel using molecular dynamics simulation

NASA Astrophysics Data System (ADS)

Ranjan, Prabhat; Balasubramaniam, R.; Jain, V. K.

2018-06-01

A molecular dynamics simulation (MDS) has been carried out to investigate the material removal phenomenon of chemo-mechanical magnetorheological finishing (CMMRF) process. To understand the role of chemical assisted mechanical abrasion in CMMRF process, material removal phenomenon is subdivided into three different stages. In the first stage, new atomic bonds viz. Fe-O-Si is created on the surface of the workpiece (stainless steel). The second stage deals with the rupture of parent bonds like Fe-Fe on the workpiece. In the final stage, removal of material from the surface in the form of dislodged debris (cluster of atoms) takes place. Effects of process parameters like abrasive particles, depth of penetration and initial surface condition on finishing force, potential energy (towards secondary phenomenon such as chemical instability of the finished surface) and material removal at atomic scale have been investigated. It was observed that the type of abrasive particle is one of the important parameters to produce atomically smooth surface. Experiments were also conducted as per the MDS to generate defect-free and sub-nanometre-level finished surface (Ra value better than 0.2 nm). The experimental results reasonably agree well with the simulation results.

Semiconductor nanocrystals covalently bound to solid inorganic surfaces using self-assembled monolayers

DOEpatents

Alivisatos, A.P.; Colvin, V.L.

1998-05-12

Methods are described for attaching semiconductor nanocrystals to solid inorganic surfaces, using self-assembled bifunctional organic monolayers as bridge compounds. Two different techniques are presented. One relies on the formation of self-assembled monolayers on these surfaces. When exposed to solutions of nanocrystals, these bridge compounds bind the crystals and anchor them to the surface. The second technique attaches nanocrystals already coated with bridge compounds to the surfaces. Analyses indicate the presence of quantum confined clusters on the surfaces at the nanolayer level. These materials allow electron spectroscopies to be completed on condensed phase clusters, and represent a first step towards synthesis of an organized assembly of clusters. These new products are also disclosed. 10 figs.

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.

Surface heating of electrons in atomic clusters irradiated by ultrashort laser pulses

NASA Astrophysics Data System (ADS)

Krainov, V. P.; Sofronov, A. V.

2014-04-01

We consider a mechanism for electron heating in atomic clusters at the reflections of free electrons from the cluster surface. Electrons acquire energy from the external laser field during these reflections. A simple analytical expression has been obtained for acquired electron kinetic energy during the laser pulse. We find conditions when this mechanism dominates compared to the electron heating due to the well-known induced inverse bremsstrahlung at the electron-ion collisions inside clusters.

Subnanometer to nanometer transition metal CO oxidation catalysts

DOEpatents

Vajda, Stefan; Fortunelli, Alessandro; Yasumatsu, Hisato

2017-12-26

The present invention provides a catalyst defined in part by a conductive substrate; a film overlaying a surface of the substrate; and a plurality of metal clusters supported by the layer, wherein each cluster comprises between 8 and 11 atoms. Further provided is a catalyst defined in part by a conductive substrate; a layer overlaying a surface of the substrate; and a plurality of metal clusters supported by the layer, wherein each cluster comprises at least two metals.

Wettability behavior of water droplet on organic-polluted fused quartz surfaces of pillar-type nanostructures applying molecular dynamics simulation

NASA Astrophysics Data System (ADS)

Chen, Jiaxuan; Chen, Wenyang; Xie, Yajing; Wang, Zhiguo; Qin, Jianbo

2017-02-01

Molecular dynamics (MD) is applied to research the wettability behaviors of different scale of water clusters absorbed on organic-polluted fused quartz (FQ) surface and different surface structures. The wettability of water clusters is studied under the effect of organic pollutant. With the combined influence of pillar height and interval, the stair-step Wenzel-Cassie transition critical line is obtained by analyzing stable state of water clusters on different surface structures. The results also show that when interval of pillars and the height of pillars keep constant respectively, the changing rules are exactly the opposite and these are termed as the "waterfall" rules. The substrate models of water clusters at Cassie-Baxter state which are at the vicinity of critical line are chosen to analyze the relationship of HI (refers to the pillar height/interval) ratio and scale of water cluster. The study has found that there is a critical changing threshold in the wettability changing process. When the HI ratio keeps constant, the wettability decreases first and then increase as the size of cluster increases; on the contrary, when the size of cluster keeps constant, the wettability decreases and then increase with the decrease of HI ratio, but when the size of water cluster is close to the threshold the HI ratio has little effect on the wettability.

Interatomic scattering in energy dependent photoelectron spectra of Ar clusters

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

Patanen, M.; Benkoula, S.; Nicolas, C.

2015-09-28

Soft X-ray photoelectron spectra of Ar 2p levels of atomic argon and argon clusters are recorded over an extended range of photon energies. The Ar 2p intensity ratios between atomic argon and clusters’ surface and bulk components reveal oscillations similar to photoelectron extended X-ray absorption fine structure signal (PEXAFS). We demonstrate here that this technique allows us to analyze separately the PEXAFS signals from surface and bulk sites of free-standing, neutral clusters, revealing a bond contraction at the surface.

Clustering of adhesion receptors following exposure of insect blood cells to foreign surfaces.

PubMed

Nardi, James B; Zhuang, Shufei; Pilas, Barbara; Bee, Charles Mark; Kanost, Michael R

2005-05-01

Cell-mediated immune responses of insects involve interactions of two main classes of blood cells (hemocytes) known as granular cells and plasmatocytes. In response to a foreign surface, these hemocytes suddenly transform from circulating, non-adherent cells to cells that interact and adhere to each other and the foreign surface. This report presents evidence that during this adhesive transformation the extracellular matrix (ECM) proteins lacunin and a ligand for peanut agglutinin (PNA) lectin are released by granular cells and bind to surfaces of both granular cells and plasmatocytes. ECM protein co-localizes on cell surfaces with the adhesive receptors integrin and neuroglian, a member of the immunoglobulin superfamily. The ECM protein(s) secreted by granular cells are hypothesized to interact with adhesion receptors such as neuroglian and integrin by cross linking and clustering them on hemocyte surfaces. This clustering of receptors is known to enhance the adhesiveness (avidity) of interacting mammalian immune cells. The formation of ring-shaped clusters of these adhesion receptors on surfaces of insect immune cells represents an evolutionary antecedent of the mammalian immunological synapse.

Density control of dodecamanganese clusters anchored on silicon(100).

PubMed

Condorelli, Guglielmo G; Motta, Alessandro; Favazza, Maria; Nativo, Paola; Fragalà, Ignazio L; Gatteschi, Dante

2006-04-24

A synthetic strategy to control the density of Mn12 clusters anchored on silicon(100) was investigated. Diluted monolayers suitable for Mn12 anchoring were prepared by Si-grafting mixtures of the methyl 10-undecylenoate precursor ligand with 1-decene spectator spacers. Different ratios of these mixtures were tested. The grafted surfaces were hydrolyzed to reveal the carboxylic groups available for the subsequent exchange with the [Mn12O12(OAc)16(H2O)4]4 H2O2 AcOH cluster. Modified surfaces were analyzed by attenuated total reflection (ATR)-FTIR spectroscopy, X-ray photoemission spectroscopy (XPS), and AFM imaging. Results of XPS and ATR-FTIR spectroscopy show that the surface mole ratio between grafted ester and decene is higher than in the source solution. The surface density of the Mn12 cluster is, in turn, strictly proportional to the ester mole fraction. Well-resolved and isolated clusters were observed by AFM, using a diluted ester/decene 1:1 solution.

Galectin-3 Induces Clustering of CD147 and Integrin-β1 Transmembrane Glycoprotein Receptors on the RPE Cell Surface

PubMed Central

Priglinger, Claudia S.; Szober, Christoph M.; Priglinger, Siegfried G.; Merl, Juliane; Euler, Kerstin N.; Kernt, Marcus; Gondi, Gabor; Behler, Jennifer; Geerlof, Arie; Kampik, Anselm; Ueffing, Marius; Hauck, Stefanie M.

2013-01-01

Proliferative vitreoretinopathy (PVR) is a blinding disease frequently occurring after retinal detachment surgery. Adhesion, migration and matrix remodeling of dedifferentiated retinal pigment epithelial (RPE) cells characterize the onset of the disease. Treatment options are still restrained and identification of factors responsible for the abnormal behavior of the RPE cells will facilitate the development of novel therapeutics. Galectin-3, a carbohydrate-binding protein, was previously found to inhibit attachment and spreading of retinal pigment epithelial cells, and thus bares the potential to counteract PVR-associated cellular events. However, the identities of the corresponding cell surface glycoprotein receptor proteins on RPE cells are not known. Here we characterize RPE-specific Gal-3 containing glycoprotein complexes using a proteomic approach. Integrin-β1, integrin-α3 and CD147/EMMPRIN, a transmembrane glycoprotein implicated in regulating matrix metalloproteinase induction, were identified as potential Gal-3 interactors on RPE cell surfaces. In reciprocal immunoprecipitation experiments we confirmed that Gal-3 associated with CD147 and integrin-β1, but not with integrin-α3. Additionally, association of Gal-3 with CD147 and integrin-β1 was observed in co-localization analyses, while integrin-α3 only partially co-localized with Gal-3. Blocking of CD147 and integrin-β1 on RPE cell surfaces inhibited binding of Gal-3, whereas blocking of integrin-α3 failed to do so, suggesting that integrin-α3 is rather an indirect interactor. Importantly, Gal-3 binding promoted pronounced clustering and co-localization of CD147 and integrin-β1, with only partial association of integrin-α3. Finally, we show that RPE derived CD147 and integrin-β1, but not integrin-α3, carry predominantly β-1,6-N-actyl-D-glucosamine-branched glycans, which are high-affinity ligands for Gal-3. We conclude from these data that extracellular Gal-3 triggers clustering of CD147 and integrin-β1 via interaction with β1,6-branched N-glycans on RPE cells and hypothesize that Gal-3 acts as a positive regulator for CD147/integrin-β1 clustering and therefore modifies RPE cell behavior contributing to the pathogenesis of PVR. Further investigations at this pathway may aid in the development of specific therapies for PVR. PMID:23922889

The limits of local correlation theory: electronic delocalization and chemically smooth potential energy surfaces.

PubMed

Subotnik, Joseph E; Sodt, Alex; Head-Gordon, Martin

2008-01-21

Local coupled-cluster theory provides an algorithm for measuring electronic correlation quickly, using only the spatial locality of localized electronic orbitals. Previously, we showed [J. Subotnik et al., J. Chem. Phys. 125, 074116 (2006)] that one may construct a local coupled-cluster singles-doubles theory which (i) yields smooth potential energy surfaces and (ii) achieves near linear scaling. That theory selected which orbitals to correlate based only on the distances between the centers of different, localized orbitals, and the approximate potential energy surfaces were characterized as smooth using only visual identification. This paper now extends our previous algorithm in three important ways. First, locality is now based on both the distances between the centers of orbitals as well as the spatial extent of the orbitals. We find that, by accounting for the spatial extent of a delocalized orbital, one can account for electronic correlation in systems with some electronic delocalization using fast correlation methods designed around orbital locality. Second, we now enforce locality on not just the amplitudes (which measure the exact electron-electron correlation), but also on the two-electron integrals themselves (which measure the bare electron-electron interaction). Our conclusion is that we can bump integrals as well as amplitudes, thereby gaining a tremendous increase in speed and paradoxically increasing the accuracy of our LCCSD approach. Third and finally, we now make a rigorous definition of chemical smoothness as requiring that potential energy surfaces not support artificial maxima, minima, or inflection points. By looking at first and second derivatives from finite difference techniques, we demonstrate complete chemical smoothness of our potential energy surfaces (bumping both amplitudes and integrals). These results are significant both from a theoretical and from a computationally practical point of view.

Hydrogeochemical processes and isotopes analysis. Study case: "La Línea Tunnel", Colombia

NASA Astrophysics Data System (ADS)

Piña, Adriana; Donado, Leonardo; Cramer, Thomas

2017-04-01

Hydrogeochemical and stable isotopes analyses have been widely used to identify recharge and discharge zones, flowpaths, type, origin and age of water, chemical processes between minerals and groundwater as well as effects caused by anthropogenic or natural pollution. In this paper we analyze the interactions between groundwater and surface water using as laboratory the tunnels located at the La Línea Massif in the Cordillera Central of the Colombian Andes. The massif is formed by two igneous-metamorphic fractured complexes (Cajamarca and Quebradagrande group) plus andesithic porphyry rocks from the tertiary period. There, eight main fault zones related to surface creeks were identified and main inflows inside the tunnels were reported. 60 water samples were collected in surface and inside the tunnel in fault zones in two different years, 2010 and 2015. To classify water samples, a multivariate statistical analysis combining Factor Analysis (FA) with Hierarchical Cluster Analysis (HCA) was performed. Then, analyses of the major chemical elements and water isotopes (18O, 2H and 3H) were used to define the origin of dissolved components and to analyse the evolution in time. Most samples were classified as bicarbonate calcite water or bicarbonate magnesium water type. Isotopic analyses show a characteristic behavior for east and west watershed and each geologic group. According to the FA and HCA, obtained factors and clusters are first related to the location of the samples (surface or tunnel samples) followed by the geology. Surface samples behave according to the Colombian meteoric line as inflows related to permeable faults while less permeable faults show hydrothermal processes. Finally, water evolution in time shows a decrease of pH, conductivity and Mg2+ related to silicate weathering or precipitation/dissolution processes that affect the spacing in fractures and consequently, the hydraulic properties.

Stochastic clustering of material surface under high-heat plasma load

NASA Astrophysics Data System (ADS)

Budaev, Viacheslav P.

2017-11-01

The results of a study of a surface formed by high-temperature plasma loads on various materials such as tungsten, carbon and stainless steel are presented. High-temperature plasma irradiation leads to an inhomogeneous stochastic clustering of the surface with self-similar granularity - fractality on the scale from nanoscale to macroscales. Cauliflower-like structure of tungsten and carbon materials are formed under high heat plasma load in fusion devices. The statistical characteristics of hierarchical granularity and scale invariance are estimated. They differ qualitatively from the roughness of the ordinary Brownian surface, which is possibly due to the universal mechanisms of stochastic clustering of material surface under the influence of high-temperature plasma.

Clustering of Cyclodextrin-Functionalized Microbeads by an Amphiphilic Biopolymer: Real-Time Observation of Structures Resembling Blood Clots.

PubMed

Arya, Chandamany; Saez Cabesas, Camila A; Huang, Hubert; Raghavan, Srinivasa R

2017-10-25

Colloidal particles can be induced to cluster by adding polymers in a process called bridging flocculation. For bridging to occur, the polymer must bind strongly to the surfaces of adjacent particles, such as via electrostatic interactions. Here, we introduce a new system where bridging occurs due to specific interactions between the side chains of an amphiphilic polymer and supramolecules on the particle surface. The polymer is a hydrophobically modified chitosan (hmC) while the particles are uniform polymeric microbeads (∼160 μm in diameter) made by a microfluidic technique and functionalized on their surface by α-cyclodextrins (CDs). The CDs have hydrophobic binding pockets that can capture the n-alkyl hydrophobes present along the hmC chains. Clustering of CD-coated microbeads in water by hmC is visualized in real time using optical microscopy. Interestingly, the clustering follows two distinct stages: first, the microbeads are bridged into clusters by hmC chains, which occurs by the interaction of individual chains with the CDs on adjacent particles. Thereafter, additional hmC from the solution adsorbs onto the surfaces of the microbeads and an hmC "mesh" grows around the clusters. This growing nanostructured mesh can trap surrounding microsized objects and sequester them within the overall cluster. Such clustering is reminiscent of blood clotting where blood platelets initially cluster at a wound site, whereupon they induce growth of a protein (fibrin) mesh around the clusters, which entraps other passive cells. Clustering does not occur with the native chitosan (lacking hydrophobes) or with the bare particles (lacking CDs); these results confirm that the clustering is indeed due to hydrophobic interactions between the hmC and the CDs. Microbead clustering via amphiphilic biopolymers could be applicable in embolization, which is a surgical technique used to block blood flow to a particular area of the body, or in agglutination assays.

75 FR 16424 - Proposed Information Collection; Comment Request; Census Coverage Measurement Final Housing Unit...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-04-01

... unit is a block cluster, which consists of one or more geographically contiguous census blocks. As in... a number of distinct processes, ranging from forming block clusters, selecting the block clusters... sample of block clusters, while the E Sample is the census of housing units and enumerations in the same...

Experimental Analyses of Flow Field Structures around Clustered Linear Aerospike Nozzles

NASA Astrophysics Data System (ADS)

Taniguchi, Mashio; Mori, Hideo; Nishihira, Ryutaro; Niimi, Tomohide

2005-05-01

An aerospike nozzle has been expected as a candidate for an engine of a reusable space shuttle to respond to growing demand for rocket-launching and its cost reduction. In this study, the flow field structures in any cross sections around clustered linear aerospike nozzles are visualized and analyzed, using laser induced fluorescence (LIF) of NO seeded in the carrier gas N2. Since flow field structures are affected mainly by pressure ratio (Ps/Pa, Ps: the source pressure in a reservoir, Pa: the ambient pressure in the vacuum chamber), the clustered linear aerospike nozzle is set inside a vacuum chamber to carry out the experiments in the wide range of pressure ratios from 75 to 200. Flow fields are visualized in several cross-sections, demonstrating the complicated three-dimensional flow field structures. Pressure sensitive paint (PSP) of PtTFPP bound by poly-IBM-co-TFEM is also applied to measurement of the complicated pressure distribution on the spike surface, and to verification of contribution of a truncation plane to the thrust. Finally, to examine the effect of the sidewalls attached to the aerospike nozzle, the flow fields around the nozzle with the sidewalls are compared with those without sidewalls.

Improved Test Planning and Analysis Through the Use of Advanced Statistical Methods

NASA Technical Reports Server (NTRS)

Green, Lawrence L.; Maxwell, Katherine A.; Glass, David E.; Vaughn, Wallace L.; Barger, Weston; Cook, Mylan

2016-01-01

The goal of this work is, through computational simulations, to provide statistically-based evidence to convince the testing community that a distributed testing approach is superior to a clustered testing approach for most situations. For clustered testing, numerous, repeated test points are acquired at a limited number of test conditions. For distributed testing, only one or a few test points are requested at many different conditions. The statistical techniques of Analysis of Variance (ANOVA), Design of Experiments (DOE) and Response Surface Methods (RSM) are applied to enable distributed test planning, data analysis and test augmentation. The D-Optimal class of DOE is used to plan an optimally efficient single- and multi-factor test. The resulting simulated test data are analyzed via ANOVA and a parametric model is constructed using RSM. Finally, ANOVA can be used to plan a second round of testing to augment the existing data set with new data points. The use of these techniques is demonstrated through several illustrative examples. To date, many thousands of comparisons have been performed and the results strongly support the conclusion that the distributed testing approach outperforms the clustered testing approach.

Sequential analysis of hydrochemical data for watershed characterization.

PubMed

Thyne, Geoffrey; Güler, Cüneyt; Poeter, Eileen

2004-01-01

A methodology for characterizing the hydrogeology of watersheds using hydrochemical data that combine statistical, geochemical, and spatial techniques is presented. Surface water and ground water base flow and spring runoff samples (180 total) from a single watershed are first classified using hierarchical cluster analysis. The statistical clusters are analyzed for spatial coherence confirming that the clusters have a geological basis corresponding to topographic flowpaths and showing that the fractured rock aquifer behaves as an equivalent porous medium on the watershed scale. Then principal component analysis (PCA) is used to determine the sources of variation between parameters. PCA analysis shows that the variations within the dataset are related to variations in calcium, magnesium, SO4, and HCO3, which are derived from natural weathering reactions, and pH, NO3, and chlorine, which indicate anthropogenic impact. PHREEQC modeling is used to quantitatively describe the natural hydrochemical evolution for the watershed and aid in discrimination of samples that have an anthropogenic component. Finally, the seasonal changes in the water chemistry of individual sites were analyzed to better characterize the spatial variability of vertical hydraulic conductivity. The integrated result provides a method to characterize the hydrogeology of the watershed that fully utilizes traditional data.

High Performance Computer Cluster for Theoretical Studies of Roaming in Chemical Reactions

DTIC Science & Technology

2016-08-30

High-performance Computer Cluster for Theoretical Studies of Roaming in Chemical Reactions A dedicated high-performance computer cluster was...SPONSORING/MONITORING AGENCY NAME(S) AND ADDRESS (ES) U.S. Army Research Office P.O. Box 12211 Research Triangle Park, NC 27709-2211 Computer cluster ...peer-reviewed journals: Final Report: High-performance Computer Cluster for Theoretical Studies of Roaming in Chemical Reactions Report Title A dedicated

Asymmetries in Phonological Development: The Case of Word-Final Cluster Acquisition in Welsh-English Bilingual Children

ERIC Educational Resources Information Center

Mayr, Robert; Howells, Gwennan; Lewis, Rhonwen

2015-01-01

This study provides the first systematic account of word-final cluster acquisition in bilingual children. To this end, forty Welsh-English bilingual children differing in language dominance and age (2;6 to 5;0) participated in a picture-naming task in English and Welsh. The results revealed significant age and dominance effects on cluster…

Method of preparing size-selected metal clusters

DOEpatents

Elam, Jeffrey W.; Pellin, Michael J.; Stair, Peter C.

2010-05-11

The invention provides a method for depositing catalytic clusters on a surface, the method comprising confining the surface to a controlled atmosphere; contacting the surface with catalyst containing vapor for a first period of time; removing the vapor from the controlled atmosphere; and contacting the surface with a reducing agent for a second period of time so as to produce catalyst-containing nucleation sites.

Thermodynamically accessible titanium clusters TiN, N = 2-32.

PubMed

Lazauskas, Tomas; Sokol, Alexey A; Buckeridge, John; Catlow, C Richard A; Escher, Susanne G E T; Farrow, Matthew R; Mora-Fonz, David; Blum, Volker W; Phaahla, Tshegofatso M; Chauke, Hasani R; Ngoepe, Phuti E; Woodley, Scott M

2018-05-10

We have performed a genetic algorithm search on the tight-binding interatomic potential energy surface (PES) for small TiN (N = 2-32) clusters. The low energy candidate clusters were further refined using density functional theory (DFT) calculations with the PBEsol exchange-correlation functional and evaluated with the PBEsol0 hybrid functional. The resulting clusters were analysed in terms of their structural features, growth mechanism and surface area. The results suggest a growth mechanism that is based on forming coordination centres by interpenetrating icosahedra, icositetrahedra and Frank-Kasper polyhedra. We identify centres of coordination, which act as centres of bulk nucleation in medium sized clusters and determine the morphological features of the cluster.

A unifying model for adsorption and nucleation of vapors on solid surfaces.

PubMed

Laaksonen, Ari

2015-04-23

Vapor interaction with solid surfaces is traditionally described with adsorption isotherms in the undersaturated regime and with heterogeneous nucleation theory in the supersaturated regime. A class of adsorption isotherms is based on the idea of vapor molecule clustering around so-called active sites. However, as the isotherms do not account for the surface curvature effects of the clusters, they predict an infinitely thick adsorption layer at saturation and do not recognize the existence of the supersaturated regime. The classical heterogeneous nucleation theory also builds on the idea of cluster formation, but describes the interactions between the surface and the cluster with a single parameter, the contact angle, which provides limited information compared with adsorption isotherms. Here, a new model of vapor adsorption on nonporous solid surfaces is derived. The basic assumption is that adsorption proceeds via formation of molecular clusters, modeled as liquid caps. The equilibrium of the individual clusters with the vapor phase is described with the Frenkel-Halsey-Hill (FHH) adsorption theory modified with the Kelvin equation that corrects for the curvature effect on vapor pressure. The new model extends the FHH adsorption isotherm to be applicable both at submonolayer surface coverages and at supersaturated conditions. It shows good agreement with experimental adsorption data from 12 different adsorbent-adsorbate systems. The model predictions are also compared against heterogeneous nucleation data, and they show much better agreement than predictions of the classical heterogeneous nucleation theory.

A Global Characterization of Urban Heat Islands

NASA Astrophysics Data System (ADS)

Chakraborty, T.; Lee, X.

2017-12-01

The urban heat island (UHI) effect refers to the higher temperatures in urban areas, and it is one of the most well-known consequences of urbanization on local climate. In the present study, we define a new simplified urban-boundary (SUB) algorithm to quantify the daytime and nighttime surface UHIs on a global scale based on 16 years of MODIS Land Surface Temperature (LST) data. The results from the algorithm are validated against previous studies and used to determine the diurnal, monthly, and long-term variation in the surface UHI for over 9000 urban clusters situated in the different Koppen-Geiger climate zones,namely equatorial, arid, warm temperate, snow, and polar. Thus, the variability of the surface UHI for each climate class is determined using a consistent methodology for the first time. The 16-year mean global daytime surface UHI is 0.71 ± 0.93 °C at 1030 LT and 1.00 ± 1.17 °C at 1330 LT, while the nighttime surface UHI is 0.51 ± 0.50 °C at 2230 LT and 0.42 ± 0.52 °C at 0130 LT. This is in good agreement with the results from previous studies, which have looked at the UHI for multiple cities. Summer surface UHI is larger than winter surface UHI across all climate zones. The annual daytime surface UHI is highest in the polar urban clusters (1.77 ± 1.61 °C), followed by snow (1.39 ± 1.17 °C), equatorial (1.21 ± 1.32 °C), warm temperate (1.02 ± 0.98 °C), and arid (0.18 ± 1.27 °C). Urban clusters in the arid climate are found to show different diurnal and seasonal patterns, with higher nighttime surface UHI (0.65 ± 0.58 °C) and two seasonal peaks during the year. The diurnal variation in surface UHI is highest in the polar zone (1.16 °C) and lowest in the arid zone (0.57 °C). The inter-seasonality is also highest in the polar Zone (2.20 °C) and lowest in the arid zone (0.80 °C). Finally, we investigate the change in the surface UHI in more than a decade (2001 to 2013 for MODIS TERRA and 2003 to 2013 for MODIS AQUA) and find a gradual increase in the UHI magnitude in the equatorial (0.05 °C/decade) and snow (0.12 °C/decade) climate zones. Our results imply that city planners and policy makers should take the background climate zone of a city into account when trying to mitigate the impact of thermal stress in urban areas.

Isotropic model for cluster growth on a regular lattice

NASA Astrophysics Data System (ADS)

Yates, Christian A.; Baker, Ruth E.

2013-08-01

There exists a plethora of mathematical models for cluster growth and/or aggregation on regular lattices. Almost all suffer from inherent anisotropy caused by the regular lattice upon which they are grown. We analyze the little-known model for stochastic cluster growth on a regular lattice first introduced by Ferreira Jr. and Alves [J. Stat. Mech. Theo. & Exp.1742-546810.1088/1742-5468/2006/11/P11007 (2006) P11007], which produces circular clusters with no discernible anisotropy. We demonstrate that even in the noise-reduced limit the clusters remain circular. We adapt the model by introducing a specific rearrangement algorithm so that, rather than adding elements to the cluster from the outside (corresponding to apical growth), our model uses mitosis-like cell splitting events to increase the cluster size. We analyze the surface scaling properties of our model and compare it to the behavior of more traditional models. In “1+1” dimensions we discover and explore a new, nonmonotonic surface thickness scaling relationship which differs significantly from the Family-Vicsek scaling relationship. This suggests that, for models whose clusters do not grow through particle additions which are solely dependent on surface considerations, the traditional classification into “universality classes” may not be appropriate.

A first determination of the surface density of galaxy clusters at very low x-ray fluxes

NASA Technical Reports Server (NTRS)

Rosati, Piero; Della Ceca, Roberta; Burg, Richard; Norman, Colin; Giacconi, Riccardo

1995-01-01

We present the first results of a serendipitous search for clusters of galaxies in deep ROSAT position sensitive proportional counter (PSPC) pointed observations at high Galactic latitude. The survey is being carried out using a wavelet-based detection algorithm which is not biased against extended, low surface brightness sources. A new flux-diameter limited sample of 10 cluster candidates has been created from approximately 3 deg(exp 2) surveyed area. Preliminary CCD observations have revealed that a large fraction of these candidates correspond to a visible enhancement in the galaxy surface density, and several others have been identified from other surveys. We believe these sources to be either low- to moderate-redshift groups or intermediate- to high-redshift clusters. We show X-ray and optical images of some of the clusters identified to date. We present, for the first time, the derived number density of the galaxy clusters to a flux limit of 1 x 10(exp -14) ergs cm(exp -2) s(exp -1) (0.5-2.0 keV). This extends the log N-log S of previous cluster surveys by more than one decade in flux. Results are compared to theoretical predictions for cluster number counts.

Theoretical Analysis of Optical Absorption and Emission in Mixed Noble Metal Nanoclusters.

PubMed

Day, Paul N; Pachter, Ruth; Nguyen, Kiet A

2018-04-26

In this work, we studied theoretically two hybrid gold-silver clusters, which were reported to have dual-band emission, using density functional theory (DFT) and linear and quadratic response time-dependent DFT (TDDFT). Hybrid functionals were found to successfully predict absorption and emission, although explanation of the NIR emission from the larger cluster (cluster 1) requires significant vibrational excitation in the final state. For the smaller cluster (cluster 2), the Δ H(0-0) value calculated for the T1 → S0 transition, using the PBE0 functional, is in good agreement with the measured NIR emission, and the calculated T2 → S0 value is in fair agreement with the measured visible emission. The calculated T1 → S0 phosphorescence Δ H(0-0) for cluster 1 is close to the measured visible emission energy. In order for the calculated phosphorescence for cluster 1 to agree with the intense NIR emission reported experimentally, the vibrational energy of the final state (S0) is required to be about 0.7 eV greater than the zero-point vibrational energy.

Packing the silica colloidal crystal beads: a facile route to superhydrophobic surfaces.

PubMed

Sun, Cheng; Gu, Zhong-Ze; Xu, Hua

2009-11-03

To mimic the structure of the lotus leaf, we present a facile route to prepare superhydrophobic surfaces by depositing nanoparticle clusters onto a solid surface. These clusters were fabricated via solidification of an emulsion droplet containing a nanoparticle in silicone oil. Thus, the microsized clusters and nanoparticles form dual-scale roughness structures. The surface is modified by fluoroalkylsilane and exhibits superhydrophobicity, with a contact angle greater than 165 degrees as well as a sliding angle less than 1 degrees . On the basis of size tuning of the nano/microstructures, various contact angles and sliding angles were investigated. Furthermore, the influence of micro/nanostructures on superhydrophobicity is discussed.

Measurement of surface roughness changes of unpolished and polished enamel following erosion

PubMed Central

Austin, Rupert S.; Parkinson, Charles R.; Hasan, Adam; Bartlett, David W.

2017-01-01

Objectives To determine if Sa roughness data from measuring one central location of unpolished and polished enamel were representative of the overall surfaces before and after erosion. Methods Twenty human enamel sections (4x4 mm) were embedded in bis-acryl composite and randomised to either a native or polishing enamel preparation protocol. Enamel samples were subjected to an acid challenge (15 minutes 100 mL orange juice, pH 3.2, titratable acidity 41.3mmol OH/L, 62.5 rpm agitation, repeated for three cycles). Median (IQR) surface roughness [Sa] was measured at baseline and after erosion from both a centralised cluster and four peripheral clusters. Within each cluster, five smaller areas (0.04 mm2) provided the Sa roughness data. Results For both unpolished and polished enamel samples there were no significant differences between measuring one central cluster or four peripheral clusters, before and after erosion. For unpolished enamel the single central cluster had a median (IQR) Sa roughness of 1.45 (2.58) μm and the four peripheral clusters had a median (IQR) of 1.32 (4.86) μm before erosion; after erosion there were statistically significant reductions to 0.38 (0.35) μm and 0.34 (0.49) μm respectively (p<0.0001). Polished enamel had a median (IQR) Sa roughness 0.04 (0.17) μm for the single central cluster and 0.05 (0.15) μm for the four peripheral clusters which statistically significantly increased after erosion to 0.27 (0.08) μm for both (p<0.0001). Conclusion Measuring one central cluster of unpolished and polished enamel was representative of the overall enamel surface roughness, before and after erosion. PMID:28771562

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

Petit, Chad M.; Department of Pathobiological Sciences, School of Veterinary Medicine, Louisiana State University, Baton Rouge, LA 70803; Chouljenko, Vladimir N.

The SARS-coronavirus (SARS-CoV) is the etiological agent of the severe acute respiratory syndrome (SARS). The SARS-CoV spike (S) glycoprotein mediates membrane fusion events during virus entry and virus-induced cell-to-cell fusion. The cytoplasmic portion of the S glycoprotein contains four cysteine-rich amino acid clusters. Individual cysteine clusters were altered via cysteine-to-alanine amino acid replacement and the modified S glycoproteins were tested for their transport to cell-surfaces and ability to cause cell fusion in transient transfection assays. Mutagenesis of the cysteine cluster I, located immediately proximal to the predicted transmembrane, domain did not appreciably reduce cell-surface expression, although S-mediated cell fusion wasmore » reduced by more than 50% in comparison to the wild-type S. Similarly, mutagenesis of the cysteine cluster II located adjacent to cluster I reduced S-mediated cell fusion by more than 60% compared to the wild-type S, while cell-surface expression was reduced by less than 20%. Mutagenesis of cysteine clusters III and IV did not appreciably affect S cell-surface expression or S-mediated cell fusion. The wild-type S was palmitoylated as evidenced by the efficient incorporation of {sup 3}H-palmitic acid in wild-type S molecules. S glycoprotein palmitoylation was significantly reduced for mutant glycoproteins having cluster I and II cysteine changes, but was largely unaffected for cysteine cluster III and IV mutants. These results show that the S cytoplasmic domain is palmitoylated and that palmitoylation of the membrane proximal cysteine clusters I and II may be important for S-mediated cell fusion.« less

Sticking non-stick: Surface and Structure control of Diamond-like Carbon in Plasma Enhanced Chemical Vapour Deposition

NASA Astrophysics Data System (ADS)

Jones, B. J.; Nelson, N.

2016-10-01

This short review article explores the practical use of diamond-like carbon (DLC) produced by plasma enhanced chemical vapour deposition (PECVD). Using as an example issues relating to the DLC coating of a hand-held surgical device, we draw on previous works using atomic force microscopy, X-ray photoelectron spectroscopy, Raman spectroscopy, scanning electron microscopy, tensiometry and electron paramagnetic resonance. Utilising data from these techniques, we examine the surface structure, substrate-film interface and thin film microstructure, such as sp2/sp3 ratio (graphitic/diamond-like bonding ratio) and sp2 clustering. We explore the variations in parameters describing these characteristics, and relate these to the final device properties such as friction, wear resistance, and diffusion barrier integrity. The material and device characteristics are linked to the initial plasma and substrate conditions.

Theoretical insight into Cobalt subnano-clusters adsorption on α-Al{sub 2}O{sub 3} (0001)

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

Gao, Fen-e; Ren, Jun, E-mail: jun.ren@nuc.edu.cn; Wang, Qiang

The investigation on the structural stability, nucleation, growth and interaction of cobalt cluster Con(n=2–7) on the α-Al{sub 2}O{sub 3}(0001) surface by using density functional theory methods has been reported. Energetically, the most favorable adsorption sites were identified and the strongest adsorption energy cluster is the tetrahedral Co{sub 4} cluster. On the other hand, the nucleation of Con(n=2–7) clusters on the surface is exothermic and thermodynamically favorable. Moreover, even-odd alternation was found with respect to clusters nucleation as a function of the number of cobalt atoms (for n=1–7). Meanwhile, the Co{sub n} clusters can be adsorbed on the surface stably owingmore » to the charge transfer from Co atoms to Al and O atoms of the Al{sub 2}O{sub 3} substrate. In addition, we establish the crucial importance of monomer, dimer and trimer diffusion on the surface. The diffusion of the monomer cobalt from Al{sup (3)} to O{sup (5)} or O{sup (5)} to Al{sup (4)} site is quite easy on the Al{sub 2}O{sub 3}(0001) surface, whereas the diffusion of the Co{sub 2} dimer is thermodynamically unfavorable by compared with that of the Co adatom and Co{sub 3} trimer. - Graphical abstract: Diffusion process of Co adatom on the α-Al{sub 2}O{sub 3} (0001) surface, Al{sup (3)} site→O{sup (5)} site→Al{sup (4)} site. Potential energy surface for diffusion of a single Co atom from Al{sup (3)} to O{sup (5)} site, and from O{sup (5)} to Al{sup (4)} site on the surface. The activation energy of the two migration processes from Al{sup (3)} to O{sup (5)} and O{sup (5)} to Al{sup (4)} are 0.06 and 0.09 eV, respectively. This implies the monomer is quite mobile on the surface under typical growth conditions.« less

Underestimated role of the secondary electron emission in the space

NASA Astrophysics Data System (ADS)

Nemecek, Zdenek; Richterova, Ivana; Safrankova, Jana; Pavlu, Jiri; Vaverka, Jakub; Nouzak, Libor

2016-07-01

Secondary electron emission (SEE) is one of many processes that charges surfaces of bodies immersed into a plasma. Until present, a majority of considerations in theories and experiments is based on the sixty year old description of an interaction of planar metallic surfaces with electrons, thus the effects of a surface curvature, roughness, presence of clusters as well as an influence of the material conductance on different aspects of this interaction are neglected. Dust grains or their clusters can be frequently found in many space environments - interstellar clouds, atmospheres of planets, tails of comets or planetary rings are only typical examples. The grains are exposed to electrons of different energies and they can acquire positive or negative charge during this interaction. We review the progress in experimental investigations and computer simulations of the SEE from samples relevant to space that was achieved in course of the last decade. We present a systematic study of well-defined systems that starts from spherical grains of various diameters and materials, and it continues with clusters consisting of different numbers of small spherical grains that can be considered as examples of real irregularly shaped space grains. The charges acquired by investigated objects as well as their secondary emission yields are calculated using the SEE model. We show that (1) the charge and surface potential of clusters exposed to the electron beam are influenced by the number of grains and by their geometry within a particular cluster, (2) the model results are in an excellent agreement with the experiment, and (3) there is a large difference between charging of a cluster levitating in the free space and that attached to a planar surface. The calculation provides a reduction of the secondary electron emission yield of the surface covered by dust clusters by a factor up to 1.5 with respect to the yield of a smooth surface. (4) These results are applied on charging of the lunar surface and the dust grains levitating above it, and it is shown that the SEE is more important for isolated dust grains than for the lunar surface covered by them.

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/.

Using Self-Organizing Map (SOM) Clusters of Ozonesonde Profiles to Evaluate Climatologies and Create Linkages between Meteorology and Pollution

NASA Astrophysics Data System (ADS)

Stauffer, R. M.; Thompson, A. M.; Young, G. S.; Oltmans, S. J.; Johnson, B.

2016-12-01

Ozone (O3) climatologies are typically created by averaging ozonesonde profiles on a monthly or seasonal basis, either for specific regions or zonally. We demonstrate the advantages of using a statistical clustering technique, self-organizing maps (SOM), over this simple averaging, through analysis of more than 4500 sonde profiles taken from the long-term US sites at Boulder, CO; Huntsville, AL; Trinidad Head, CA; and Wallops Island, VA. First, we apply SOM to O3 mixing ratios from surface to 12 km amsl. At all four sites, profiles in SOM clusters exhibit similar tropopause height, 500 hPa height and temperature, and total and tropospheric column O3. Second, when profiles from each SOM cluster are compared to monthly O3 means, near-tropopause O3 in three of the clusters is double (over +100 ppbv) the climatological O3 mixing ratio. The three clusters include 13-16% of all profiles, mostly from winter and spring. Large mid-tropospheric deviations from monthly means are found in two highly-populated clusters that represent either distinctly polluted (summer) or clean O3 (fall-winter, high tropopause) profiles. Thus, SOM indeed appear to represent US O3 profile statistics better than conventional climatologies. In the case of Trinidad Head, SOM clusters of O3 profile data from the lower troposphere (surface-6 km amsl) can discriminate background vs polluted O3 and the meteorology associated with each. Two of nine O3 clusters exhibit thin layers ( 100s of m thick) of high O3, typically between 1 and 4 km. Comparisons between clusters and downwind, high-altitude surface O3 measurements display a marked impact of the elevated tropospheric O­­3. Days corresponding to the high O3 clusters exhibit hourly surface O3 anomalies at surface sites of +5 -10 ppbv compared to a climatology; the anomalies can last up to four days. We also explore applications of SOM to tropical ozonesonde profiles, where tropospheric O3 variability is generally smaller.

Discharge-nitrate data clustering for characterizing surface-subsurface flow interaction and calibration of a hydrologic model

NASA Astrophysics Data System (ADS)

Shrestha, R. R.; Rode, M.

2008-12-01

Concentration of reactive chemicals has different chemical signatures in baseflow and surface runoff. Previous studies on nitrate export from a catchment indicate that the transport processes are driven by subsurface flow. Therefore nitrate signature can be used for understanding the event and pre-event contributions to streamflow and surface-subsurface flow interactions. The study uses flow and nitrate concentration time series data for understanding the relationship between these two variables. Unsupervised artificial neural network based learning method called self organizing map is used for the identification of clusters in the datasets. Based on the cluster results, five different pattern in the datasets are identified which correspond to (i) baseflow, (ii) subsurface flow increase, (iii) surface runoff increase, (iv) surface runoff recession, and (v) subsurface flow decrease regions. The cluster results in combination with a hydrologic model are used for discharge separation. For this purpose, a multi-objective optimization tool NSGA-II is used, where violation of cluster results is used as one of the objective functions. The results show that the use of cluster results as supplementary information for the calibration of a hydrologic model gives a plausible simulation of subsurface flow as well total runoff at the catchment outlet. The study is undertaken using data from the Weida catchment in the North-Eastern Germany, which is a sub-catchment of the Weisse Elster river in the Elbe river basin.

Temperature Dependence of Arn+ Cluster Backscattering from Polymer Surfaces: a New Method to Determine the Surface Glass Transition Temperature.

PubMed

Poleunis, Claude; Cristaudo, Vanina; Delcorte, Arnaud

2018-01-01

In this work, time-of-flight secondary ion mass spectrometry (ToF-SIMS) was used to study the intensity variations of the backscattered Ar n + clusters as a function of temperature for several amorphous polymer surfaces (polyolefins, polystyrene, and polymethyl methacrylate). For all these investigated polymers, our results show a transition of the ratio Ar 2 + /(Ar 2 + + Ar 3 + ) when the temperature is scanned from -120 °C to +125 °C (the exact limits depend on the studied polymer). This transition generally spans over a few tens of degrees and the temperature of the inflection point of each curve is always lower than the bulk glass transition temperature (T g ) reported for the considered polymer. Due to the surface sensitivity of the cluster backscattering process (several nanometers), the presented analysis could provide a new method to specifically evaluate a surface transition temperature of polymers, with the same lateral resolution as the gas cluster beam. Graphical abstract ᅟ.

Formation of dysprosium carbide on the graphite (0001) surface

DOE PAGES

Lii-Rosales, Ann; Zhou, Yinghui; Wallingford, Mark; ...

2017-07-12

When using scanning tunneling microscopy, we characterize a surface carbide that forms such that Dy is deposited on the basal plane of graphite. In order to form carbide islands on terraces, Dy is first deposited at 650–800 K, which forms large metallic islands. Upon annealing at 1000 K, these clusters convert to carbide. Deposition directly at 1000 K is ineffective because nucleation on terraces is inhibited. Reaction is signaled by the fact that each carbide cluster is partially or totally surrounded by an etch pit. The etch pit is one carbon layer deep for most carbide clusters. Carbide clusters aremore » also identifiable by striations on their surfaces. Based on mass balance, and assuming that only the surface layer of carbon is involved in the reaction, the carbide has stoichiometry D y 2 C . This is Dy-rich compared with the most common bulk carbide Dy C 2 , which may reflect limited surface carbon transport to the carbide.« less

Modelling Catalyst Surfaces Using DFT Cluster Calculations

PubMed Central

Czekaj, Izabela; Wambach, Jörg; Kröcher, Oliver

2009-01-01

We review our recent theoretical DFT cluster studies of a variety of industrially relevant catalysts such as TiO2, γ-Al2O3, V2O5-WO3-TiO2 and Ni/Al2O3. Aspects of the metal oxide surface structure and the stability and structure of metal clusters on the support are discussed as well as the reactivity of surfaces, including their behaviour upon poisoning. It is exemplarily demonstrated how such theoretical considerations can be combined with DRIFT and XPS results from experimental studies. PMID:20057947

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.

The optimal design of stepped wedge trials with equal allocation to sequences and a comparison to other trial designs.

PubMed

Thompson, Jennifer A; Fielding, Katherine; Hargreaves, James; Copas, Andrew

2017-12-01

Background/Aims We sought to optimise the design of stepped wedge trials with an equal allocation of clusters to sequences and explored sample size comparisons with alternative trial designs. Methods We developed a new expression for the design effect for a stepped wedge trial, assuming that observations are equally correlated within clusters and an equal number of observations in each period between sequences switching to the intervention. We minimised the design effect with respect to (1) the fraction of observations before the first and after the final sequence switches (the periods with all clusters in the control or intervention condition, respectively) and (2) the number of sequences. We compared the design effect of this optimised stepped wedge trial to the design effects of a parallel cluster-randomised trial, a cluster-randomised trial with baseline observations, and a hybrid trial design (a mixture of cluster-randomised trial and stepped wedge trial) with the same total cluster size for all designs. Results We found that a stepped wedge trial with an equal allocation to sequences is optimised by obtaining all observations after the first sequence switches and before the final sequence switches to the intervention; this means that the first sequence remains in the control condition and the last sequence remains in the intervention condition for the duration of the trial. With this design, the optimal number of sequences is [Formula: see text], where [Formula: see text] is the cluster-mean correlation, [Formula: see text] is the intracluster correlation coefficient, and m is the total cluster size. The optimal number of sequences is small when the intracluster correlation coefficient and cluster size are small and large when the intracluster correlation coefficient or cluster size is large. A cluster-randomised trial remains more efficient than the optimised stepped wedge trial when the intracluster correlation coefficient or cluster size is small. A cluster-randomised trial with baseline observations always requires a larger sample size than the optimised stepped wedge trial. The hybrid design can always give an equally or more efficient design, but will be at most 5% more efficient. We provide a strategy for selecting a design if the optimal number of sequences is unfeasible. For a non-optimal number of sequences, the sample size may be reduced by allowing a proportion of observations before the first or after the final sequence has switched. Conclusion The standard stepped wedge trial is inefficient. To reduce sample sizes when a hybrid design is unfeasible, stepped wedge trial designs should have no observations before the first sequence switches or after the final sequence switches.

Controlled deposition of size-selected MnO nanoparticle thin films for water splitting applications: reduction of onset potential with particle size

NASA Astrophysics Data System (ADS)

Khojasteh, Malak; Haghighat, Shima; Dawlaty, Jahan M.; Kresin, Vitaly V.

2018-05-01

Emulating water oxidation catalyzed by the oxomanganese clusters in the photosynthetic apparatus of plants has been a long-standing scientific challenge. The use of manganese oxide films has been explored, but while they may be catalytically active on the surface, their poor conductivity hinders their overall performance. We have approached this problem by using manganese oxide nanoparticles with sizes of 4, 6 and 8 nm, produced in a sputter-gas-aggregation source and soft-landed onto conducting electrodes. The mass loading of these catalytic particles was kept constant and corresponded to 45%–80% of a monolayer coverage. Measurements of the water oxidation threshold revealed that the onset potential decreases significantly with decreasing particle size. The final stoichiometry of the catalytically active nanoparticles, after exposure to air, was identified as predominantly MnO. The ability of such a sub-monolayer film to lower the reaction threshold implies that the key role is played by intrinsic size effects, i.e., by changes in the electronic properties and surface fields of the nanoparticles with decreasing size. We anticipate that this work will serve to bridge the knowledge gap between bulk thick film electrocatalysts and natural photosynthetic molecular-cluster complexes.

Water–gas shift reaction over gold nanoparticles dispersed on nanostructured CeO x–TiO 2(110) surfaces: Effects of high ceria coverage

DOE PAGES

Grinter, D. C.; Park, J. B.; Agnoli, S.; ...

2016-08-01

We used scanning tunnelling microscopy to study the morphology of an overlayer of ceria in contact with a TiO 2(110) substrate. Two types of domains were observed after ceria deposition. An ordered ceria film covered half of the surface and high-resolution imaging suggested a near-c(6 × 2) relationship to the underlying TiO 2(110)-(1 × 1). For the other half of the surface, it comprised CeO x nanoparticles and reconstructed TiOx supported on TiO 2(110)-(1 × 1). Exposure to a small amount of gold resulted in the formation of isolated gold atoms and small clusters on the ordered ceria film andmore » TiO 2(110)-(1 × 1) areas, which exhibited significant sintering at 500 K and showed strong interaction between the sintered gold clusters and the domain boundaries of the ceria film. The Au/CeO x/TiO 2(110) model system proved to be a good catalyst for the water–gas shift (WGS) exhibiting much higher turnover frequencies (TOFs) than Cu(111) and Pt(111) benchmarks, or the individual Au/TiO 2(110) and Au/CeO 2(111) systems. Finally, for Au/CeO x/TiO 2(110) catalysts, there was a decrease in catalytic activity with increasing ceria coverage that correlates with a reduction in the concentration of Ce 3 + formed during WGS reaction conditions.« less

Water–gas shift reaction over gold nanoparticles dispersed on nanostructured CeO x–TiO 2(110) surfaces: Effects of high ceria coverage

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

Grinter, D. C.; Park, J. B.; Agnoli, S.

We used scanning tunnelling microscopy to study the morphology of an overlayer of ceria in contact with a TiO 2(110) substrate. Two types of domains were observed after ceria deposition. An ordered ceria film covered half of the surface and high-resolution imaging suggested a near-c(6 × 2) relationship to the underlying TiO 2(110)-(1 × 1). For the other half of the surface, it comprised CeO x nanoparticles and reconstructed TiOx supported on TiO 2(110)-(1 × 1). Exposure to a small amount of gold resulted in the formation of isolated gold atoms and small clusters on the ordered ceria film andmore » TiO 2(110)-(1 × 1) areas, which exhibited significant sintering at 500 K and showed strong interaction between the sintered gold clusters and the domain boundaries of the ceria film. The Au/CeO x/TiO 2(110) model system proved to be a good catalyst for the water–gas shift (WGS) exhibiting much higher turnover frequencies (TOFs) than Cu(111) and Pt(111) benchmarks, or the individual Au/TiO 2(110) and Au/CeO 2(111) systems. Finally, for Au/CeO x/TiO 2(110) catalysts, there was a decrease in catalytic activity with increasing ceria coverage that correlates with a reduction in the concentration of Ce 3 + formed during WGS reaction conditions.« less

Polymerization in the gas phase, in clusters, and on nanoparticle surfaces.

PubMed

El-Shall, M Samy

2008-07-01

Gas phase and cluster experiments provide unique opportunities to quantitatively study the effects of initiators, solvents, chain transfer agents, and inhibitors on the mechanisms of polymerization. Furthermore, a number of important phenomena, unique structures, and novel properties may exist during gas-phase and cluster polymerization. In this regime, the structure of the growing polymer may change dramatically and the rate coefficient may vary significantly upon the addition of a single molecule of the monomer. These changes would be reflected in the properties of the oligomers deposited from the gas phase. At low pressures, cationic and radical cationic polymerizations may proceed in the gas phase through elimination reactions. In the same systems at high pressure, however, the ionic intermediates may be stabilized, and addition without elimination may occur. In isolated van der Waals clusters of monomer molecules, sequential polymerization with several condensation steps can occur on a time scale of a few microseconds following the ionization of the gas-phase cluster. The cluster reactions, which bridge gas-phase and condensed-phase chemistry, allow examination of the effects of controlled states of aggregation. This Account describes several examples of gas-phase and cluster polymerization studies where the most significant results can be summarized as follows: (1) The carbocation polymerization of isobutene shows slower rates with increasing polymerization steps resulting from entropy barriers, which could explain the need for low temperatures for the efficient propagation of high molecular weight polymers. (2) Radical cation polymerization of propene can be initiated by partial charge transfer from an ionized aromatic molecule such as benzene coupled with covalent condensation of the associated propene molecules. This novel mechanism leads exclusively to the formation of propene oligomer ions and avoids other competitive products. (3) Structural information on the oligomers formed by gas-phase polymerization can be obtained using the mass-selected ion mobility technique where the measured collision cross-sections of the selected oligomer ions and collision-induced dissociation can provide fairly accurate structural identifications. The identification of the structures of the dimers and trimers formed in the gas-phase thermal polymerization of styrene confirms that the polymerization proceeds according to the Mayo mechanism. Similarly, the ion mobility technique has been utilized to confirm the formation of benzene cations by intracluster polymerization following the ionization of acetylene clusters. Finally, it has been shown that polymerization of styrene vapor on the surface of activated nanoparticles can lead to the incorporation of a variety of metal and metal oxide nanoparticles within polystyrene films. The ability to probe the reactivity and structure of the small growing oligomers in the gas phase can provide fundamental insight into mechanisms of polymerization that are difficult to obtain from condensed-phase studies. These experiments are also important for understanding the growth mechanisms of complex organics in flames, combustion processes, interstellar clouds, and solar nebula where gas-phase reactions, cluster polymerization, and surface catalysis on dust nanoparticles represent the major synthetic pathways. This research can lead to the discovery of novel initiation mechanisms and reaction pathways with applications in the synthesis of oligomers and nanocomposites with unique and improved properties.

Cavitation Bubble Cluster Activity in the Breakage of Kidney Stones by Lithotripter Shock Waves

PubMed Central

Pishchalnikov, Yuriy A.; Sapozhnikov, Oleg A.; Bailey, Michael R.; Williams, James C.; Cleveland, Robin O.; Colonius, Tim; Crum, Lawrence A.; Evan, Andrew P.; McAteer, James A.

2008-01-01

High-speed photography was used to analyze cavitation bubble activity at the surface of artificial and natural kidney stones during exposure to lithotripter shock waves in vitro. Numerous individual bubbles formed at the surface of stones, but these bubbles did not remain independent and combined with one another to form bubble clusters. Bubble clusters formed at the proximal end, the distal end, and at the sides of stones. Each cluster collapsed to a narrow point of impact. Collapse of the proximal cluster caused erosion at the leading face of the stone and the collapse of clusters at the sides of stones appeared to contribute to the growth of cracks. Collapse of the distal cluster caused minimal damage. We conclude that cavitation-mediated damage to stones was due not to the action of solitary bubbles, but to the growth and collapse of bubble clusters. PMID:14565872

Method of precisely modifying predetermined surface layers of a workpiece by cluster ion impact therewith

DOEpatents

Friedman, L.; Beuhler, R.J.; Matthew, M.W.; Ledbetter, M.

1984-06-25

A method of precisely modifying a selected area of a workpiece by producing a beam of charged cluster ions that is narrowly mass selected to a predetermined mean size of cluster ions within a range of 25 to 10/sup 6/ atoms per cluster ion, and accelerated in a beam to a critical velocity. The accelerated beam is used to impact a selected area of an outer surface of the workpiece at a preselected rate of impacts of cluster ions/cm/sup 2//sec in order to effect a precise modification in that selected area of the workpiece.

Method of precisely modifying predetermined surface layers of a workpiece by cluster ion impact therewith

DOEpatents

Friedman, Lewis; Buehler, Robert J.; Matthew, Michael W.; Ledbetter, Myron

1985-01-01

A method of precisely modifying a selected area of a workpiece by producing a beam of charged cluster ions that is narrowly mass selected to a predetermined mean size of cluster ions within a range of 25 to 10.sup.6 atoms per cluster ion, and accelerated in a beam to a critical velocity. The accelerated beam is used to impact a selected area of an outer surface of the workpiece at a preselected rate of impacts of cluster ions/cm.sup.2 /sec. in order to effect a precise modification in that selected area of the workpiece.

The Common Prescription Patterns Based on the Hierarchical Clustering of Herb-Pairs Efficacies

PubMed Central

2016-01-01

Prescription patterns are rules or regularities used to generate, recognize, or judge a prescription. Most of existing studies focused on the specific prescription patterns for diverse diseases or syndromes, while little attention was paid to the common patterns, which reflect the global view of the regularities of prescriptions. In this paper, we designed a method CPPM to find the common prescription patterns. The CPPM is based on the hierarchical clustering of herb-pair efficacies (HPEs). Firstly, HPEs were hierarchically clustered; secondly, the individual herbs are labeled by the HPEC (the clusters of HPEs); and then the prescription patterns were extracted from the combinations of HPEC; finally the common patterns are recognized statistically. The results showed that HPEs have hierarchical clustering structure. When the clustering level is 2 and the HPEs were classified into two clusters, the common prescription patterns are obvious. Among 332 candidate prescriptions, 319 prescriptions follow the common patterns. The description of the patterns is that if a prescription contains the herbs of the cluster (C 1), it is very likely to have other herbs of another cluster (C 2); while a prescription has the herbs of C 2, it may have no herbs of C 1. Finally, we discussed that the common patterns are mathematically coincident with the Blood-Qi theory. PMID:27190534

Surface Analysis Cluster Tool | Materials Science | NREL

Science.gov Websites

spectroscopic ellipsometry during film deposition. The cluster tool can be used to study the effect of various prior to analysis. Here we illustrate the surface cleaning effect of an aqueous ammonia treatment on a

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

Lii-Rosales, Ann; Zhou, Yinghui; Wallingford, Mark

When using scanning tunneling microscopy, we characterize a surface carbide that forms such that Dy is deposited on the basal plane of graphite. In order to form carbide islands on terraces, Dy is first deposited at 650–800 K, which forms large metallic islands. Upon annealing at 1000 K, these clusters convert to carbide. Deposition directly at 1000 K is ineffective because nucleation on terraces is inhibited. Reaction is signaled by the fact that each carbide cluster is partially or totally surrounded by an etch pit. The etch pit is one carbon layer deep for most carbide clusters. Carbide clusters aremore » also identifiable by striations on their surfaces. Based on mass balance, and assuming that only the surface layer of carbon is involved in the reaction, the carbide has stoichiometry D y 2 C . This is Dy-rich compared with the most common bulk carbide Dy C 2 , which may reflect limited surface carbon transport to the carbide.« less

Multiple relaxations of the cluster surface diffusion in a homoepitaxial SrTiO3 layer

NASA Astrophysics Data System (ADS)

Woo, Chang-Su; Chu, Kanghyun; Song, Jong-Hyun; Yang, Chan-Ho

2018-03-01

We examine the surface diffusion process of adatomic clusters on a (001)-oriented SrTiO3 single crystal using reflection high energy electron diffraction (RHEED). We find that the recovery curve of the RHEED intensity acquired after a homoepitaxial half-layer growth can be accurately fit into a double exponential function, indicating the existence of two dominant relaxation mechanisms. The characteristic relaxation times at selected growth temperatures are investigated to determine the diffusion activation barriers of 0.67 eV and 0.91 eV, respectively. The Monte Carlo simulation of the cluster hopping model suggests that the decrease in the number of dimeric and trimeric clusters during surface diffusion is the origin of the observed relaxation phenomena.

A Wavelet-Based Methodology for Grinding Wheel Condition Monitoring

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

Liao, T. W.; Ting, C.F.; Qu, Jun

2007-01-01

Grinding wheel surface condition changes as more material is removed. This paper presents a wavelet-based methodology for grinding wheel condition monitoring based on acoustic emission (AE) signals. Grinding experiments in creep feed mode were conducted to grind alumina specimens with a resinoid-bonded diamond wheel using two different conditions. During the experiments, AE signals were collected when the wheel was 'sharp' and when the wheel was 'dull'. Discriminant features were then extracted from each raw AE signal segment using the discrete wavelet decomposition procedure. An adaptive genetic clustering algorithm was finally applied to the extracted features in order to distinguish differentmore » states of grinding wheel condition. The test results indicate that the proposed methodology can achieve 97% clustering accuracy for the high material removal rate condition, 86.7% for the low material removal rate condition, and 76.7% for the combined grinding conditions if the base wavelet, the decomposition level, and the GA parameters are properly selected.« less

Geometrical flexibility of platinum nanoclusters: impacts on catalytic decomposition of ethylene glycol.

PubMed

Mahmoodinia, Mehdi; Trinh, Thuat T; Åstrand, Per-Olof; Tran, Khanh-Quang

2017-11-01

Catalytic decomposition of ethylene glycol on the Pt 13 cluster was studied as a model system for hydrogen production from a lignocellulosic material. Ethylene glycol was chosen as a starting material because of two reasons, it is the smallest oxygenate with a 1 : 1 carbon to oxygen ratio and it contains the C-H, O-H, C-C, and C-O bonds also present in biomass. Density functional theory calculations were employed for predictions of reaction pathways for C-H, O-H, C-C and C-O cleavages, and Brønsted-Evans-Polanyi relationships were established between the final state and the transition state for all mechanisms. The results show that Pt 13 catalyzes the cleavage reactions of ethylene glycol more favourably than a Pt surface. The flexibility of Pt 13 clusters during the reactions is the key factor in reducing the activation barrier. Overall, the results demonstrate that ethylene glycol and thus biomass can be efficiently converted into hydrogen using platinum nanoclusters as catalysts.

Bagging Voronoi classifiers for clustering spatial functional data

NASA Astrophysics Data System (ADS)

Secchi, Piercesare; Vantini, Simone; Vitelli, Valeria

2013-06-01

We propose a bagging strategy based on random Voronoi tessellations for the exploration of geo-referenced functional data, suitable for different purposes (e.g., classification, regression, dimensional reduction, …). Urged by an application to environmental data contained in the Surface Solar Energy database, we focus in particular on the problem of clustering functional data indexed by the sites of a spatial finite lattice. We thus illustrate our strategy by implementing a specific algorithm whose rationale is to (i) replace the original data set with a reduced one, composed by local representatives of neighborhoods covering the entire investigated area; (ii) analyze the local representatives; (iii) repeat the previous analysis many times for different reduced data sets associated to randomly generated different sets of neighborhoods, thus obtaining many different weak formulations of the analysis; (iv) finally, bag together the weak analyses to obtain a conclusive strong analysis. Through an extensive simulation study, we show that this new procedure - which does not require an explicit model for spatial dependence - is statistically and computationally efficient.

Bridging the pressure gap: In situ atomic-level investigations of model platinum catalyst surfaces under reaction conditions by scanning tunneling microscopy

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

McIntyre, Brian James

1994-05-01

Results of this thesis show that STM measurements can provide information about the surfaces and their adsorbates. Stability of Pt(110) under high pressures of H 2, O 2, and CO was studied (Chap. 4). In situ UHV and high vacuum experiments were carried out for sulfur on Pt(111) (Chap.5). STM studies of CO/S/Pt(111) in high CO pressures showed that the Pt substrate undergoes a stacking-fault-domain reconstruction involving periodic transitions from fcc to hcp stacking of top-layer atoms (Chap.6). In Chap.7, the stability of propylene on Pt(111) and the decomposition products were studied in situ with the HPSTM. Finally, in Chap.8,more » results are presented which show how the Pt tip of the HPSTM was used to locally rehydrogenate and oxidize carbonaceous clusters deposited on the Pt(111) surface; the Pt tip acted as a catalyst after activation by short voltage pulses.« less

High-mass heterogeneous cluster formation by ion bombardment of the ternary alloy Au 7Cu 5Al 4

DOE PAGES

Zinovev, Alexander V.; King, Bruce V.; Veryovkin, Igor V.; ...

2016-02-04

The ternary alloy Au 7Cu 5Al 4 was irradiated with 0.1–10 keV Ar + and the surface composition analyzed using laser sputter neutral mass spectrometry. Ejected clusters containing up to seven atoms, with masses up to 2000 amu, were observed. By monitoring the signals from sputtered clusters, the surface composition of the alloy was seen to change with 100 eV Ar + dose, reaching equilibrium after 10 nm of the surface was eroded, in agreement with TRIDYN simulation and indicating that the changes were due to preferential sputtering of Al and Cu. Ejected gold containing clusters were found to increasemore » markedly in intensity while aluminum containing clusters decreased in intensity as a result of Ar sputtering. Such an effect was most pronounced for low energy (<1 keV) Ar + sputtering and was consistent with TRIDYN simulations of the depth profiling. As a result, the component sputter yields from the ternary alloy were consistent with previous binary alloy measurements but showed greater Cu surface concentrations than expected from TRIDYN simulations.« less

Path-integral molecular dynamics simulations of hydrated hydrogen chloride cluster HCl(H 2O) 4 on a semiempirical potential energy surface

NASA Astrophysics Data System (ADS)

Takayanagi, Toshiyuki; Takahashi, Kenta; Kakizaki, Akira; Shiga, Motoyuki; Tachikawa, Masanori

2009-04-01

Path-integral molecular dynamics simulations for the HCl(H 2O) 4 cluster have been performed on the ground-state potential energy surface directly obtained on-the-fly from semiempirical PM3-MAIS molecular orbital calculations. It is found that the HCl(H 2O) 4 cluster has structural rearrangement above the temperature of 300 K showing a liquid-like behavior. Quantum mechanical fluctuation of hydrogen nuclei plays a significant role in structural arrangement processes in this cluster.

Webs on surfaces, rings of invariants, and clusters.

PubMed

Fomin, Sergey; Pylyavskyy, Pavlo

2014-07-08

We construct and study cluster algebra structures in rings of invariants of the special linear group action on collections of 3D vectors, covectors, and matrices. The construction uses Kuperberg's calculus of webs on marked surfaces with boundary.

The Next Generation Virgo Cluster Survey. IV. NGC 4216: A Bombarded Spiral in the Virgo Cluster

NASA Astrophysics Data System (ADS)

Paudel, Sanjaya; Duc, Pierre-Alain; Côté, Patrick; Cuillandre, Jean-Charles; Ferrarese, Laura; Ferriere, Etienne; Gwyn, Stephen D. J.; Mihos, J. Christopher; Vollmer, Bernd; Balogh, Michael L.; Carlberg, Ray G.; Boissier, Samuel; Boselli, Alessandro; Durrell, Patrick R.; Emsellem, Eric; MacArthur, Lauren A.; Mei, Simona; Michel-Dansac, Leo; van Driel, Wim

2013-04-01

The final stages of mass assembly of present-day massive galaxies are expected to occur through the accretion of multiple satellites. Cosmological simulations thus predict a high frequency of stellar streams resulting from this mass accretion around the massive galaxies in the Local Volume. Such tidal streams are difficult to observe, especially in dense cluster environments, where they are readily destroyed. We present an investigation into the origins of a series of interlaced narrow filamentary stellar structures, loops and plumes in the vicinity of the Virgo Cluster, edge-on spiral galaxy, NGC 4216 that were previously identified by the Blackbird telescope. Using the deeper, higher-resolution, and precisely calibrated optical CFHT/MegaCam images obtained as part of the Next Generation Virgo Cluster Survey (NGVS), we confirm the previously identified features and identify a few additional structures. The NGVS data allowed us to make a physical study of these low surface brightness features and investigate their origin. The likely progenitors of the structures were identified as either already cataloged Virgo Cluster Catalog dwarfs or newly discovered satellites caught in the act of being destroyed. They have the same g - i color index and likely contain similar stellar populations. The alignment of three dwarfs along an apparently single stream is intriguing, and we cannot totally exclude that these are second-generation dwarf galaxies being born inside the filament from the debris of an original dwarf. The observed complex structures, including in particular a stream apparently emanating from a satellite of a satellite, point to a high rate of ongoing dwarf destruction/accretion in the region of the Virgo Cluster where NGC 4216 is located. We discuss the age of the interactions and whether they occurred in a group that is just falling into the cluster and shows signs of the so-called pre-processing before it gets affected by the cluster environment, or in a group which already ventured toward the central regions of Virgo Cluster. In any case, compared to the other spiral galaxies in the Virgo Cluster, but also to those located in lower density environments, NGC 4216 seems to suffer an unusually heavy bombardment. Further studies will be needed to determine whether, given the surface brightness limit of our survey, about 29 mag arcsec-2, the number of observed streams around that galaxy is as predicted by cosmological simulations or conversely, whether the possible lack of similar structures in other galaxies poses a challenge to the merger-based model of galaxy mass assembly. Based on observations obtained with MegaPrime/MegaCam, a joint project of Canada-France-Hawaii Telescope (CFHT) and CEA/DAPNIA, at the CFHT which is operated by the National Research Council (NRC) of Canada, the Institut National des Sciences de l'Univers of the Centre National de la Recherche Scientifique of France, and the University of Hawaii.

Cluster analysis of molecular simulation trajectories for systems where both conformation and orientation of the sampled states are important.

PubMed

Abramyan, Tigran M; Snyder, James A; Thyparambil, Aby A; Stuart, Steven J; Latour, Robert A

2016-08-05

Clustering methods have been widely used to group together similar conformational states from molecular simulations of biomolecules in solution. For applications such as the interaction of a protein with a surface, the orientation of the protein relative to the surface is also an important clustering parameter because of its potential effect on adsorbed-state bioactivity. This study presents cluster analysis methods that are specifically designed for systems where both molecular orientation and conformation are important, and the methods are demonstrated using test cases of adsorbed proteins for validation. Additionally, because cluster analysis can be a very subjective process, an objective procedure for identifying both the optimal number of clusters and the best clustering algorithm to be applied to analyze a given dataset is presented. The method is demonstrated for several agglomerative hierarchical clustering algorithms used in conjunction with three cluster validation techniques. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Measuring the Value of the Hubble Constant “à la Refsdal”

NASA Astrophysics Data System (ADS)

Grillo, C.; Rosati, P.; Suyu, S. H.; Balestra, I.; Caminha, G. B.; Halkola, A.; Kelly, P. L.; Lombardi, M.; Mercurio, A.; Rodney, S. A.; Treu, T.

2018-06-01

Realizing Refsdal’s original idea from 1964, we present estimates of the Hubble constant that are complementary to, and potentially competitive with, those of other cosmological probes. We use the observed positions of 89 multiple images, with extensive spectroscopic information, from 28 background sources and the measured time delays between the images S1–S4 and SX of supernova “Refsdal” (z = 1.489), which were obtained thanks to Hubble Space Telescope deep imaging and Multi Unit Spectroscopic Explorer data. We extend the strong-lensing modeling of the Hubble Frontier Fields galaxy cluster MACS J1149.5+2223 (z = 0.542), published by Grillo et al. (2016), and explore different ΛCDM models. Taking advantage of the lensing information associated to the presence of very close pairs of multiple images at various redshifts, and to the extended surface brightness distribution of the SN Refsdal host, we can reconstruct the total mass-density profile of the cluster very precisely. The combined dependence of the multiple-image positions and time delays on the cosmological parameters allows us to infer the values of H 0 and Ωm with relative (1σ) statistical errors of, respectively, 6% (7%) and 31% (26%) in flat (general) cosmological models, assuming a conservative 3% uncertainty on the final time delay of image SX and, remarkably, no priors from other cosmological experiments. Our best estimate of H 0, based on the model described in this work, will be presented when the final time-delay measurement becomes available. Our results show that it is possible to utilize time delays in lens galaxy clusters as an important alternative tool for measuring the expansion rate and the geometry of the universe.

Classical plasma dynamics of Mie-oscillations in atomic clusters

NASA Astrophysics Data System (ADS)

Kull, H.-J.; El-Khawaldeh, A.

2018-04-01

Mie plasmons are of basic importance for the absorption of laser light by atomic clusters. In this work we first review the classical Rayleigh-theory of a dielectric sphere in an external electric field and Thomson’s plum-pudding model applied to atomic clusters. Both approaches allow for elementary discussions of Mie oscillations, however, they also indicate deficiencies in describing the damping mechanisms by electrons crossing the cluster surface. Nonlinear oscillator models have been widely studied to gain an understanding of damping and absorption by outer ionization of the cluster. In the present work, we attempt to address the issue of plasmon relaxation in atomic clusters in more detail based on classical particle simulations. In particular, we wish to study the role of thermal motion on plasmon relaxation, thereby extending nonlinear models of collective single-electron motion. Our simulations are particularly adopted to the regime of classical kinetics in weakly coupled plasmas and to cluster sizes extending the Debye-screening length. It will be illustrated how surface scattering leads to the relaxation of Mie oscillations in the presence of thermal motion and of electron spill-out at the cluster surface. This work is intended to give, from a classical perspective, further insight into recent work on plasmon relaxation in quantum plasmas [1].

HST observations of globular clusters in M 31. 1: Surface photometry of 13 objects

NASA Technical Reports Server (NTRS)

Pecci, F. Fusi; Battistini, P.; Bendinelli, O.; Bonoli, F.; Cacciari, C.; Djorgovski, S.; Federici, L.; Ferraro, F. R.; Parmeggiani, G.; Weir, N.

1994-01-01

We present the initial results of a study of globular clusters in M 31, using the Faint Object Camera (FOC) on the Hubble Space Telescope (HST). The sample of objects consists of 13 clusters spanning a range of properties. Three independent image deconvolution techniques were used in order to compensate for the optical problems of the HST, leading to mutually fully consistent results. We present detailed tests and comparisons to determine the reliability and limits of these deconvolution methods, and conclude that high-quality surface photometry of M 31 globulars is possible with the HST data. Surface brightness profiles have been extracted, and core radii, half-light radii, and central surface brightness values have been measured for all of the clusters in the sample. Their comparison with the values from ground-based observations indicates the later to be systematically and strongly biased by the seeing effects, as it may be expected. A comparison of the structural parameters with those of the Galactic globulars shows that the structural properties of the M 31 globulars are very similar to those of their Galactic counterparts. A candidate for a post-core-collapse cluster, Bo 343 = G 105, has been already identified from these data; this is the first such detection in the M 31 globular cluster system.

Nanoscale thin film growth of Au on Si(111)-7 × 7 surface by pulsed laser deposition method

NASA Astrophysics Data System (ADS)

Yokotani, Atsushi; Kameyama, Akihiro; Nakayoshi, Kohei; Matsunaga, Yuta

2017-03-01

To obtain important information for fabricating atomic-scale Au thin films that are used for biosensors, we have observed the morphology of Au particles adsorbed on a Si(111)-7 × 7 surface, which is supposed to be the initial stage of Au atomistic thin film formation. Au particles were adsorbed on the clean Si surface using a PLD method, and the adsorbed particles were observed using a scanning tunneling microscope. As the number of laser shots was increased in the PLD method, the size of the adsorbed particle became larger. The larger particles seemed to form clusters, which are aggregations of particles in which each particle is distinguished, so we call this type of cluster a film-shaped cluster. In this work, we have mainly analyzed this type of cluster. As a result the film-shaped clusters were found to have a structure of nearly monoatomic layers. The particles in the clusters were gathered closely in roughly a 3-fold structure with an inter particle distance of 0.864 nm. We propose a model for the cluster structure by modifying Au(111) face so that each observed particle consists of three Au atoms.

Tailoring oxide properties: An impact on adsorption characteristics of molecules and metals

NASA Astrophysics Data System (ADS)

Honkala, Karoliina

2014-12-01

Both density functional theory calculations and numerous experimental studies demonstrate a variety of unique features in metal supported oxide films and transition metal doped simple oxides, which are markedly different from their unmodified counterparts. This review highlights, from the computational perspective, recent literature on the properties of the above mentioned surfaces and how they adsorb and activate different species, support metal aggregates, and even catalyse reactions. The adsorption of Au atoms and clusters on metal-supported MgO films are reviewed together with the cluster's theoretically predicted ability to activate and dissociate O2 at the Au-MgO(100)/Ag(100) interface, as well as the impact of an interface vacancy to the binding of an Au atom. In contrast to a bulk MgO surface, an Au atom binds strongly on a metal-supported ultra-thin MgO film and becomes negatively charged. Similarly, Au clusters bind strongly on a supported MgO(100) film and are negatively charged favouring 2D planar structures. The adsorption of other metal atoms is briefly considered and compared to that of Au. Existing computational literature of adsorption and reactivity of simple molecules including O2, CO, NO2, and H2O on mainly metal-supported MgO(100) films is discussed. Chemical reactions such as CO oxidation and O2 dissociation are discussed on the bare thin MgO film and on selected Au clusters supported on MgO(100)/metal surfaces. The Au atoms at the perimeter of the cluster are responsible for catalytic activity and calculations predict that they facilitate dissociative adsorption of oxygen even at ambient conditions. The interaction of H2O with a flat and stepped Ag-supported MgO film is summarized and compared to bulk MgO. The computational results highlight spontaneous dissociation on MgO steps. Furthermore, the impact of water coverage on adsorption and dissociation is addressed. The modifications, such as oxygen vacancies and dopants, at the oxide-metal interface and their effect on the adsorption characteristics of water and Au are summarized. Finally, more limited computational literature on transition metal (TM) doped CaO(100) and MgO(100) surfaces is presented. Again, Au is used as a probe species. Similar to metal-supported MgO films, Au binds more strongly than on undoped CaO(100) and becomes negatively charged. The discussion focuses on rationalization of Au adsorption with the help of Born-Haber cycle, which reveals that the so-called redox energy including the electron transfer from the dopant to the Au atom together with the simultaneous structural relaxation of lattice atoms is responsible for enhanced binding. In addition, adsorption energy dependence on the position and type of the dopant is summarized.

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.

Spatial Distributions of Metal Atoms During Carbon SWNTs Formation: Measurements and Modelling

NASA Technical Reports Server (NTRS)

Cau, M.; Dorval, N.; Attal-Tretout, B.; Cochon, J. L.; Loiseau, A.; Farhat, S.; Hinkov, I.; Scott, C. D.

2004-01-01

Experiments and modelling have been undertaken to clarify the role of metal catalysts during single-wall carbon nanotube formation. For instance, we wonder whether the metal catalyst is active as an atom, a cluster, a liquid or solid nanoparticle [1]. A reactor has been developed for synthesis by continuous CO2-laser vaporisation of a carbon-nickel-cobalt target in laminar helium flow. The laser induced fluorescence technique [2] is applied for local probing of gaseous Ni, Co and CZ species throughout the hot carbon flow of the target heated up to 3500 K. A rapid depletion of C2 in contrast to the spatial extent of metal atoms is observed in the plume (Fig. 1). This asserts that C2 condenses earlier than Ni and Co atoms.[3, 4]. The depletion is even faster when catalysts are present. It may indicate that an interaction between metal atoms and carbon dimers takes place in the gas as soon as they are expelled from the target surface. Two methods of modelling are used: a spatially I-D calculation developed originally for the arc process [5], and a zero-D time dependent calculation, solving the chemical kinetics along the streamlines [6]. The latter includes Ni cluster formation. The peak of C2 density is calculated close to the target surface where the temperature is the highest. In the hot region, C; is dominant. As the carbon products move away from the target and mix with the ambient helium, they recombine into larger clusters, as demonstrated by the peak of C5 density around 1 mm. The profile of Ni-atom density compares fairly well with the measured one (Fig. 2). The early increase is due to the drop of temperature, and the final decrease beyond 6 mm results from Ni cluster formation at the eutectic temperature (approx.1600 K).

True 3D kinematic analysis for slope instability assessment in the Siq of Petra (Jordan), from high resolution TLS

NASA Astrophysics Data System (ADS)

Gigli, Giovanni; Margottini, Claudio; Spizzichino, Daniele; Ruther, Heinz; Casagli, Nicola

2016-04-01

Most classifications of mass movements in rock slopes use relatively simple, idealized geometries for the basal sliding surface, like planar sliding, wedge sliding, toppling or columnar failures. For small volumes, the real sliding surface can be often well described by such simple geometries. Extended and complex rock surfaces, however, can exhibit a large number of mass movements, also showing various kind of kinematisms. As a consequence, the real situation in large rock surfaces with a complicate geometry is generally very complex and a site depending analysis, such as fieldwork and compass, cannot be comprehensive of the real situation. Since the outstanding development of terrestrial laser scanner (TLS) in recent years, rock slopes can now be investigated and mapped through high resolution point clouds, reaching the resolution of few mm's and accuracy less than a cm in most advanced instruments, even from remote surveying. The availability of slope surface digital data can offer a unique chance to determine potential kinematisms in a wide distributed area for all the investigated geomorphological processes. More in detail the proposed method is based on the definition of least squares fitting planes on clusters of points extracted by moving a sampling cube on the point cloud. If the associated standard deviation is below a defined threshold, the cluster is considered valid. By applying geometric criteria it is possible to join all the clusters lying on the same surface; in this way discontinuity planes can be reconstructed, rock mass geometrical properties are calculated and, finally, potential kinematisms established. The Siq of Petra (Jordan), is a 1.2 km naturally formed gorge, with an irregular horizontal shape and a complex vertical slope, that represents the main entrance to Nabatean archaeological site. In the Siq, discontinuities of various type (bedding, joints, faults), mainly related to geomorphological evolution of the slope, lateral stress released, stratigraphic setting and tectonic activity can be recognized. As a consequence, rock-falls have been occurring, even recently, with unstable rock mass volumes ranging from 0.1 m3 up to over some hundreds m3. Slope instability, acceleration of crack deformation and consequent increasing of rock-fall hazard conditions, could threaten the safety of tourist as well as the integrity of the heritage. 3D surface model coming from Terrestrial Laser Scanner acquisitions was developed almost all over the site of Petra, including the Siq. Comprehensively, a point cloud of five billion points was generated making the site of Petra likely the largest scanned archaeological site in the word. As far as the Siq, the scanner was positioned on the path floor at intervals of not more than 10 meters from each station. The total number of scans in the Siq was 220 with an average point cloud interval of approximately 3 cm. Subsequently, for the definition of the main rockfall source areas, a spatial kinematic analysis for the whole Siq has been performed, by using discontinuity orientation data extracted from the point cloud by means of the software Diana. Orientation, number of sets, spacing/frequency, persistence, block size and scale dependent roughness was obtained combining fieldwork and automatic analysis. This kind of analysis is able to establish where a particular instability mechanism is kinematically feasible, given the geometry of the slope, the orientation of discontinuities and shear strength of the rock. The final outcome of this project was a detail landslide kinematic index map, reporting main potential instability mechanisms for a given area. The kinematic index was finally calibrated for each instability mechanism (plane failure; wedge failure; block toppling; flexural toppling) surveyed in the site. The latter is including the collapse occurred in May 2015, likely not producing any victim, in a sector clearly identified by the susceptibility maps produced by the analysis.

The [Mo₆Cl14]2- Cluster is Biologically Secure and Has Anti-Rotavirus Activity In Vitro.

PubMed

Rojas-Mancilla, Edgardo; Oyarce, Alexis; Verdugo, Viviana; Morales-Verdejo, Cesar; Echeverria, Cesar; Velásquez, Felipe; Chnaiderman, Jonas; Valiente-Echeverría, Fernando; Ramirez-Tagle, Rodrigo

2017-07-05

The molybdenum cluster [Mo₆Cl 14 ] 2- is a fluorescent component with potential for use in cell labelling and pharmacology. Biological safety and antiviral properties of the cluster are as yet unknown. Here, we show the effect of acute exposition of human cells and red blood cells to the molybdenum cluster and its interaction with proteins and antiviral activity in vitro. We measured cell viability of HepG2 and EA.hy926 cell lines exposed to increasing concentrations of the cluster (0.1 to 250 µM), by 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) colorimetric assay. Hemolysis and morphological alterations of red blood cells, obtained from healthy donors, exposed to the cluster (10 to 200 µM) at 37 °C were analyzed. Furthermore, quenching of tryptophan residues of albumin was performed. Finally, plaque formation by rotavirus SA11 in MA104 cells treated with the cluster (100 to 300 µM) were analyzed. We found that all doses of the cluster showed similar cell viability, hemolysis, and morphology values, compared to control. Quenching of tryptophan residues of albumin suggests a protein-cluster complex formation. Finally, the cluster showed antiviral activity at 300 µM. These results indicate that the cluster [Mo₆Cl 14 ] 2- could be intravenously administered in animals at therapeutic doses for further in vivo studies and might be studied as an antiviral agent.

Composition-dependent metallic glass alloys correlate atomic mobility with collective glass surface dynamics.

PubMed

Nguyen, Duc; Zhu, Zhi-Guang; Pringle, Brian; Lyding, Joseph; Wang, Wei-Hua; Gruebele, Martin

2016-06-22

Glassy metallic alloys are richly tunable model systems for surface glassy dynamics. Here we study the correlation between atomic mobility, and the hopping rate of surface regions (clusters) that rearrange collectively on a minute to hour time scale. Increasing the proportion of low-mobility copper atoms in La-Ni-Al-Cu alloys reduces the cluster hopping rate, thus establishing a microscopic connection between atomic mobility and dynamics of collective rearrangements at a glass surface made from freshly exposed bulk glass. One composition, La60Ni15Al15Cu10, has a surface resistant to re-crystallization after three heating cycles. When thermally cycled, surface clusters grow in size from about 5 glass-forming units to about 8 glass-forming units, evidence of surface aging without crystal formation, although its bulk clearly forms larger crystalline domains. Such kinetically stable glass surfaces may be of use in applications where glassy coatings stable against heating are needed.

Influence of GaAs surface termination on GaSb/GaAs quantum dot structure and band offsets

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

Zech, E. S.; Chang, A. S.; Martin, A. J.

2013-08-19

We have investigated the influence of GaAs surface termination on the nanoscale structure and band offsets of GaSb/GaAs quantum dots (QDs) grown by molecular-beam epitaxy. Transmission electron microscopy reveals both coherent and semi-coherent clusters, as well as misfit dislocations, independent of surface termination. Cross-sectional scanning tunneling microscopy and spectroscopy reveal clustered GaSb QDs with type I band offsets at the GaSb/GaAs interfaces. We discuss the relative influences of strain and QD clustering on the band offsets at GaSb/GaAs interfaces.

Understanding ligand effects in gold clusters using mass spectrometry

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

Johnson, Grant E.; Laskin, Julia

This review summarizes recent research on the influence of phosphine ligands on the size, stability, and reactivity of gold clusters synthesized in solution. Sub-nanometer clusters exhibit size- and composition-dependent properties that are unique from those of larger nanoparticles. The highly tunable properties of clusters and their high surface-to-volume ratio make them promising candidates for a variety of technological applications. However, because “each-atom-counts” toward defining cluster properties it is critically important to develop robust synthesis methods to efficiently prepare clusters of predetermined size. For decades phosphines have been known to direct the size-selected synthesis of gold clusters. Despite the preparation ofmore » numerous species it is still not understood how different functional groups at phosphine centers affect the size and properties of gold clusters. Using electrospray ionization mass spectrometry (ESI-MS) it is possible to characterize the effect of ligand substitution on the distribution of clusters formed in solution at defined reaction conditions. In addition, ligand exchange reactions on preformed clusters may be monitored using ESI-MS. Collision induced dissociation (CID) may also be employed to obtain qualitative insight into the fragmentation of mixed ligand clusters and the relative binding energies of differently substituted phosphines. Quantitative ligand binding energies and cluster stability may be determined employing surface induced dissociation (SID) in a custom-built Fourier transform ion cyclotron resonance mass spectrometer (FT-ICR-MS). Rice-Ramsperger-Kassel-Marcus (RRKM) based modeling of the SID data allows dissociation energies and entropy values to be extracted that may be compared with the results of high-level theoretical calculations. The charge reduction and reactivity of atomically precise gold clusters, including partially ligated species generated in the gas-phase by in source CID, on well-defined surfaces may be explored using ion soft landing (SL) in a custom-built instrument combined with in situ time of flight secondary ion mass spectrometry (TOF-SIMS). Jointly, this multipronged experimental approach allows characterization of the full spectrum of relevant phenomena including cluster synthesis, ligand exchange, thermochemistry, surface immobilization, and reactivity. The fundamental insights obtained from this work will facilitate the directed synthesis of gold clusters with predetermined size and properties for specific applications.« less

Competition between surface chemisorption and cage formation in Fe12O12 clusters

NASA Astrophysics Data System (ADS)

Gutsev, G. L.; Weatherford, C. A.; Jena, P.; Johnson, E.; Ramachandran, B. R.

2013-01-01

The electronic and geometrical structures of the clusters composed of 12 iron and 12 oxygen atoms are obtained using all-electron density functional theory. It is found that the states with geometrical structures corresponding to oxygen chemisorbed on the ground-state Fe12 cluster surface (Fe12O12) are close in total energy to the states whose geometrical configurations are hollow cages (FeO)12. The lowest total energy state is the ferrimagnetic triplet state of Fe12O12. A ferrimagnetic nonet state of (FeO)12 is only marginally higher in total energy. The clusters are rich in nearly degenerate isomers. Oxygen adsorption dramatically quenches the spin of Fe12 clusters.

KECK/LRIS SPECTROSCOPIC CONFIRMATION OF COMA CLUSTER DWARF GALAXY MEMBERSHIP ASSIGNMENTS

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

Chiboucas, Kristin; Tully, R. Brent; Marzke, Ronald O.

2010-11-01

Keck/LRIS multi-object spectroscopy has been carried out on 140 of some of the lowest and highest surface brightness faint (19 < R < 22) dwarf galaxy candidates in the core region of the Coma Cluster. These spectra are used to measure redshifts and establish membership for these faint dwarf populations. The primary goal of the low surface brightness sample is to test our ability to use morphological and surface brightness criteria to distinguish between Coma Cluster members and background galaxies using high resolution Hubble Space Telescope/Advanced Camera for Surveys images. Candidates were rated as expected members, uncertain, or expected background.more » From 93 spectra, 51 dwarf galaxy members and 20 background galaxies are identified. Our morphological membership estimation success rate is {approx}100% for objects expected to be members and better than {approx}90% for galaxies expected to be in the background. We confirm that low surface brightness is a very good indicator of cluster membership. High surface brightness galaxies are almost always background with confusion arising only from the cases of the rare compact elliptical (cE) galaxies. The more problematic cases occur at intermediate surface brightness. Many of these galaxies are given uncertain membership ratings, and these were found to be members about half of the time. Including color information will improve membership determination but will fail for some of the same objects that are already misidentified when using only surface brightness and morphology criteria. cE galaxies with B-V colors {approx}0.2 mag redward of the red sequence in particular require spectroscopic follow up. In a sample of 47 high surface brightness, ultracompact dwarf candidates, 19 objects have redshifts which place them in the Coma Cluster, while another 6 have questionable redshift measurements but may also prove to be members. Redshift measurements are presented and the use of indirect means for establishing cluster membership is discussed.« less

High-resolution observations of the globular cluster NGC 7099

NASA Astrophysics Data System (ADS)

Sams, Bruce Jones, III

The globular cluster NGC 7099 is a prototypical collapsed core cluster. Through a series of instrumental, observational, and theoretical observations, I have resolved its core structure using a ground based telescope. The core has a radius of 2.15 arcsec when imaged with a V band spatial resolution of 0.35 arcsec. Initial attempts at speckle imaging produced images of inadequate signal to noise and resolution. To explain these results, a new, fully general signal-to-noise model has been developed. It properly accounts for all sources of noise in a speckle observation, including aliasing of high spatial frequencies by inadequate sampling of the image plane. The model, called Full Speckle Noise (FSN), can be used to predict the outcome of any speckle imaging experiment. A new high resolution imaging technique called ACT (Atmospheric Correlation with a Template) was developed to create sharper astronomical images. ACT compensates for image motion due to atmospheric turbulence. ACT is similar to the Shift and Add algorithm, but uses apriori spatial knowledge about the image to further constrain the shifts. In this instance, the final images of NGC 7099 have resolutions of 0.35 arcsec from data taken in 1 arcsec seeing. The PAPA (Precision Analog Photon Address) camera was used to record data. It is subject to errors when imaging cluster cores in a large field of view. The origin of these errors is explained, and several ways to avoid them proposed. New software was created for the PAPA camera to properly take flat field images taken in a large field of view. Absolute photometry measurements of NGC 7099 made with the PAPA camera are accurate to 0.1 magnitude. Luminosity sampling errors dominate surface brightness profiles of the central few arcsec in a collapsed core cluster. These errors set limits on the ultimate spatial accuracy of surface brightness profiles.

STRUCTURAL PARAMETERS FOR 10 HALO GLOBULAR CLUSTERS IN M33

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

Ma, Jun, E-mail: majun@nao.cas.cn

2015-05-15

In this paper, we present the properties of 10 halo globular clusters (GCs) with luminosities L ≃ 5–7 × 10{sup 5} L{sub ⊙} in the Local Group galaxy M33 using images from the Hubble Space Telescope WFPC2 in the F555W and F814W bands. We obtained the ellipticities, position angles, and surface brightness profiles for each GC. In general, the ellipticities of the M33 sample clusters are similar to those of the M31 clusters. The structural and dynamical parameters are derived by fitting the profiles to three different models combined with mass-to-light ratios (M/L values) from population-synthesis models. The structural parametersmore » include core radii, concentration, half-light radii, and central surface brightness. The dynamical parameters include the integrated cluster mass, integrated binding energy, central surface mass density, and predicted line of sight velocity dispersion at the cluster center. The velocity dispersions of the four clusters predicted here agree well with the observed dispersions by Larsen et al. The results here showed that the majority of the sample halo GCs are better fitted by both the King model and the Wilson model than the Sérsic model. In general, the properties of the clusters in M33, M31, and the Milky Way fall in the same regions of parameter spaces. The tight correlations of cluster properties indicate a “fundamental plane” for clusters, which reflects some universal physical conditions and processes operating at the epoch of cluster formation.« less

Dynamics of cD Clusters of Galaxies. 4; Conclusion of a Survey of 25 Abell Clusters

NASA Technical Reports Server (NTRS)

Oegerle, William R.; Hill, John M.; Fisher, Richard R. (Technical Monitor)

2001-01-01

We present the final results of a spectroscopic study of a sample of cD galaxy clusters. The goal of this program has been to study the dynamics of the clusters, with emphasis on determining the nature and frequency of cD galaxies with peculiar velocities. Redshifts measured with the MX Spectrometer have been combined with those obtained from the literature to obtain typically 50 - 150 observed velocities in each of 25 galaxy clusters containing a central cD galaxy. We present a dynamical analysis of the final 11 clusters to be observed in this sample. All 25 clusters are analyzed in a uniform manner to test for the presence of substructure, and to determine peculiar velocities and their statistical significance for the central cD galaxy. These peculiar velocities were used to determine whether or not the central cD galaxy is at rest in the cluster potential well. We find that 30 - 50% of the clusters in our sample possess significant subclustering (depending on the cluster radius used in the analysis), which is in agreement with other studies of non-cD clusters. Hence, the dynamical state of cD clusters is not different than other present-day clusters. After careful study, four of the clusters appear to have a cD galaxy with a significant peculiar velocity. Dressler-Shectman tests indicate that three of these four clusters have statistically significant substructure within 1.5/h(sub 75) Mpc of the cluster center. The dispersion 75 of the cD peculiar velocities is 164 +41/-34 km/s around the mean cluster velocity. This represents a significant detection of peculiar cD velocities, but at a level which is far below the mean velocity dispersion for this sample of clusters. The picture that emerges is one in which cD galaxies are nearly at rest with respect to the cluster potential well, but have small residual velocities due to subcluster mergers.

Design for the fabrication of high efficiency solar cells

DOEpatents

Simmons, Joseph H.

1998-01-01

A method and apparatus for a photo-active region for generation of free carriers when a first surface is exposed to optical radiation. The photo-active region includes a conducting transparent matrix and clusters of semiconductor materials embedded within the conducting transparent matrix. The clusters are arranged in the matrix material so as to define at least a first distribution of cluster sizes ranging from those with the highest bandgap energy near a light incident surface of the photo-active region to those with the smallest bandgap energy near an opposite second surface of the photo-active region. Also disclosed is a method and apparatus for a solar cell. The solar cell includes a photo-active region containing a plurality of semiconductor clusters of varying sizes as described.

Tetrahedral cluster and pseudo molecule: New approaches to Calculate Absolute Surface Energy of Zinc Blende (111)/(-1-1-1) Surface

NASA Astrophysics Data System (ADS)

Zhang, Yiou; Zhang, Jingzhao; Tse, Kinfai; Wong, Lun; Chan, Chunkai; Deng, Bei; Zhu, Junyi

Determining accurate absolute surface energies for polar surfaces of semiconductors has been a great challenge in decades. Here, we propose pseudo-hydrogen passivation to calculate them, using density functional theory approaches. By calculating the energy contribution from pseudo-hydrogen using either a pseudo molecule method or a tetrahedral cluster method, we obtained (111)/(-1-1-1) surfaces energies of Si, GaP, GaAs, and ZnS with high self-consistency. Our findings may greatly enhance the basic understandings of different surfaces and lead to novel strategies in the crystal growth. We would like to thank Su-huai Wei for helpful discussions. Computing resources were provided by the High Performance Cluster Computing Centre, Hong Kong Baptist University. This work was supported by the start-up funding and direct Grant with the Project.

Effects of Discrete Charge Clustering in Simulations of Charged Interfaces.

PubMed

Grime, John M A; Khan, Malek O

2010-10-12

A system of counterions between charged surfaces is investigated, with the surfaces represented by uniform charged planes and three different arrangements of discrete surface charges - an equispaced grid and two different clustered arrangements. The behaviors of a series of systems with identical net surface charge density are examined, with particular emphasis placed on the long ranged corrections via the method of "charged slabs" and the effects of the simulation cell size. Marked differences are observed in counterion distributions and the osmotic pressure dependent on the particular representation of the charged surfaces; the uniformly charged surfaces and equispaced grids of discrete charge behave in a broadly similar manner, but the clustered systems display a pronounced decrease in osmotic pressure as the simulation size is increased. The influence of the long ranged correction is shown to be minimal for all but the very smallest of system sizes.

Characterizing the Small Scale Structure in Clusters of Galaxies

NASA Technical Reports Server (NTRS)

Forman, William R.

2001-01-01

We studied galaxy clusters Abell 119, Abell 754, and Abell 1750, using data from the ASCA and ROSAT satellites. In addition, we completed the paper "Merging Binary Clusters". In this paper we study three prominent bi-modal X-ray clusters: A3528, A1750 and A3395. Since the sub-clusters in these systems have projected separations of 0.93, 1.00 and 0.67 Mpc respectively, we examine their X-ray and optical observations to investigate the dynamics and possible merging of these sub-clusters. Using data taken with ROSAT and ASCA, we analyze the temperature and surface brightness distributions. We also analyze the velocity distributions of the three clusters using new measurements supplemented with previously published data. We examined both the overall cluster properties as well as the two sub-cluster elements in each. These results were then applied to the determination of the overall cluster masses, that demonstrate excellent consistency between the various methods used. While the characteristic parameters of the sub-clusters are typical of isolated objects, our temperature results for the regions between the two sub-clusters clearly confirm the presence of merger activity that is suggested by the surface brightness distributions. These three clusters represent a progression of equal-sized sub-cluster mergers, starting from initial contact to immediately before first core passage.

Atomistic modeling of dropwise condensation

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

Sikarwar, B. S., E-mail: bssikarwar@amity.edu; Singh, P. L.; Muralidhar, K.

The basic aim of the atomistic modeling of condensation of water is to determine the size of the stable cluster and connect phenomena occurring at atomic scale to the macroscale. In this paper, a population balance model is described in terms of the rate equations to obtain the number density distribution of the resulting clusters. The residence time is taken to be large enough so that sufficient time is available for all the adatoms existing in vapor-phase to loose their latent heat and get condensed. The simulation assumes clusters of a given size to be formed from clusters of smallermore » sizes, but not by the disintegration of the larger clusters. The largest stable cluster size in the number density distribution is taken to be representative of the minimum drop radius formed in a dropwise condensation process. A numerical confirmation of this result against predictions based on a thermodynamic model has been obtained. Results show that the number density distribution is sensitive to the surface diffusion coefficient and the rate of vapor flux impinging on the substrate. The minimum drop radius increases with the diffusion coefficient and the impinging vapor flux; however, the dependence is weak. The minimum drop radius predicted from thermodynamic considerations matches the prediction of the cluster model, though the former does not take into account the effect of the surface properties on the nucleation phenomena. For a chemically passive surface, the diffusion coefficient and the residence time are dependent on the surface texture via the coefficient of friction. Thus, physical texturing provides a means of changing, within limits, the minimum drop radius. The study reveals that surface texturing at the scale of the minimum drop radius does not provide controllability of the macro-scale dropwise condensation at large timescales when a dynamic steady-state is reached.« less

Properties of the gold-sulphur interface: from self-assembled monolayers to clusters

NASA Astrophysics Data System (ADS)

Bürgi, Thomas

2015-09-01

The gold-sulphur interface of self-assembled monolayers (SAMs) was extensively studied some time ago. More recently tremendous progress has been made in the preparation and characterization of thiolate-protected gold clusters. In this feature article we address different properties of the two systems such as their structure, the mobility of the thiolates on the surface and other dynamical aspects, the chirality of the structures and characteristics related to it and their vibrational properties. SAMs and clusters are in the focus of different communities that typically use different experimental approaches to study the respective systems. However, it seems that the nature of the Au-S interfaces in the two cases is quite similar. Recent single crystal X-ray structures of thiolate-protected gold clusters reveal staple motifs characterized by gold ad-atoms sandwiched between two sulphur atoms. This finding contradicts older work on SAMs. However, newer studies on SAMs also reveal ad-atoms. Whether this finding can be generalized remains to be shown. In any case, more and more studies highlight the dynamic nature of the Au-S interface, both on flat surfaces and in clusters. At temperatures slightly above ambient thiolates migrate on the gold surface and on clusters. Evidence for desorption of thiolates at room temperature, at least under certain conditions, has been demonstrated for both systems. The adsorbed thiolate can lead to chirality at different lengths scales, which has been shown both on surfaces and for clusters. Chirality emerges from the organization of the thiolates as well as locally at the molecular level. Chirality can also be transferred from a chiral surface to an adsorbate, as evidenced by vibrational spectroscopy.

Properties of the gold-sulphur interface: from self-assembled monolayers to clusters.

PubMed

Bürgi, Thomas

2015-10-14

The gold-sulphur interface of self-assembled monolayers (SAMs) was extensively studied some time ago. More recently tremendous progress has been made in the preparation and characterization of thiolate-protected gold clusters. In this feature article we address different properties of the two systems such as their structure, the mobility of the thiolates on the surface and other dynamical aspects, the chirality of the structures and characteristics related to it and their vibrational properties. SAMs and clusters are in the focus of different communities that typically use different experimental approaches to study the respective systems. However, it seems that the nature of the Au-S interfaces in the two cases is quite similar. Recent single crystal X-ray structures of thiolate-protected gold clusters reveal staple motifs characterized by gold ad-atoms sandwiched between two sulphur atoms. This finding contradicts older work on SAMs. However, newer studies on SAMs also reveal ad-atoms. Whether this finding can be generalized remains to be shown. In any case, more and more studies highlight the dynamic nature of the Au-S interface, both on flat surfaces and in clusters. At temperatures slightly above ambient thiolates migrate on the gold surface and on clusters. Evidence for desorption of thiolates at room temperature, at least under certain conditions, has been demonstrated for both systems. The adsorbed thiolate can lead to chirality at different lengths scales, which has been shown both on surfaces and for clusters. Chirality emerges from the organization of the thiolates as well as locally at the molecular level. Chirality can also be transferred from a chiral surface to an adsorbate, as evidenced by vibrational spectroscopy.

Formation of intermediate-mass black holes through runaway collisions in the first star clusters

NASA Astrophysics Data System (ADS)

Sakurai, Yuya; Yoshida, Naoki; Fujii, Michiko S.; Hirano, Shingo

2017-12-01

We study the formation of massive black holes in the first star clusters. We first locate star-forming gas clouds in protogalactic haloes of ≳107 M⊙ in cosmological hydrodynamics simulations and use them to generate the initial conditions for star clusters with masses of ∼105 M⊙. We then perform a series of direct-tree hybrid N-body simulations to follow runaway stellar collisions in the dense star clusters. In all the cluster models except one, runaway collisions occur within a few million years, and the mass of the central, most massive star reaches ∼400-1900 M⊙. Such very massive stars collapse to leave intermediate-mass black holes (IMBHs). The diversity of the final masses may be attributed to the differences in a few basic properties of the host haloes such as mass, central gas velocity dispersion and mean gas density of the central core. Finally, we derive the IMBH mass to cluster mass ratios, and compare them with the observed black hole to bulge mass ratios in the present-day Universe.

A model for sputtering from solid surfaces bombarded by energetic clusters

NASA Astrophysics Data System (ADS)

Benguerba, Messaoud

2018-04-01

A model is developed to explain and predict the sputtering from solid surfaces bombarded by energetic clusters, on the basis of shock wave generated at the impact of cluster. Under the shock compression the temperature increases causing the vaporization of material that requires an internal energy behind the shock, at least, of about twice the cohesive energy of target. The sputtering is treated as a gas of vaporized particles from a hemispherical volume behind the shock front. The sputter yield per cluster atoms is given as a universal function depending on the ratio of target to cluster atomic density and the ratio of cluster velocity to the velocity calculated on the basis of an internal energy equals about twice cohesive energy. The predictions of the model for self sputter yield of copper, gold, tungsten and of silver bombarded by C60 clusters agree well, with the corresponding data simulated by molecular dynamics.

Proton dynamics and surface heterogeneity of silica gel with adsorbed benzene below one monolayer coverage

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

Peterson, E.M.; O'Reilly, D.E.; Tsangb), T.

1979-04-01

Proton and deuteron NMR relaxation times of C/sub 6/H/sub 6/, C/sub 6/D/sub 6/, and mixtures of these molecules have been measured on a superpure silica gel (SPSG) and a sample of a Matheson silica gel (MSG) both dehydrated at 600/sup 0/ C and rotational (intramolecular) and translational (intermolecular) correlation times have been computed from the relaxation time data at a statistical coverage theta=0.6. Three kinds of adsorption sites have been observed: (1) A sites, which are probably oxygen vacancies on the surface, (2) B sites which are assigned to paired hydroxyl groups on the surface, and finally (3) C sitesmore » which comprise 80% of the occupied surface and are primarily isolated hydroxyl groups. Rotational and translational motions are highly correlated for the A and B site molecules. The mean number of molecules clustered at the A and B sites are inferred from the intermolecular second moments associated with each of these sites. The surface density of the A sites is 1.1 x 10/sup 12/ cm/sup -2/ for SPSG and 3.1 x 10/sup 12/ cm/sup -2/ for MSG.« less

Locating landmarks on high-dimensional free energy surfaces

PubMed Central

Chen, Ming; Yu, Tang-Qing; Tuckerman, Mark E.

2015-01-01

Coarse graining of complex systems possessing many degrees of freedom can often be a useful approach for analyzing and understanding key features of these systems in terms of just a few variables. The relevant energy landscape in a coarse-grained description is the free energy surface as a function of the coarse-grained variables, which, despite the dimensional reduction, can still be an object of high dimension. Consequently, navigating and exploring this high-dimensional free energy surface is a nontrivial task. In this paper, we use techniques from multiscale modeling, stochastic optimization, and machine learning to devise a strategy for locating minima and saddle points (termed “landmarks”) on a high-dimensional free energy surface “on the fly” and without requiring prior knowledge of or an explicit form for the surface. In addition, we propose a compact graph representation of the landmarks and connections between them, and we show that the graph nodes can be subsequently analyzed and clustered based on key attributes that elucidate important properties of the system. Finally, we show that knowledge of landmark locations allows for the efficient determination of their relative free energies via enhanced sampling techniques. PMID:25737545

The Burrell Schmidt Deep Virgo Survey: Tidal Debris, Galaxy Halos, and Diffuse Intracluster Light in the Virgo Cluster

NASA Astrophysics Data System (ADS)

Mihos, J. Christopher; Harding, Paul; Feldmeier, John J.; Rudick, Craig; Janowiecki, Steven; Morrison, Heather; Slater, Colin; Watkins, Aaron

2017-01-01

We present the results of a deep imaging survey of the Virgo cluster of galaxies, concentrated around the cores of Virgo subclusters A and B. The goal of this survey was to detect and study very low surface brightness features present in Virgo, including discrete tidal features, the faint halos of luminous galaxies, and the diffuse intracluster light (ICL). Our observations span roughly 16 degrees2 in two filters, reaching a 3σ limiting depth of {μ }B = 29.5 and {μ }V = 28.5 mag arcsec-2. At these depths, our limiting systematic uncertainties are astrophysical: variations in faint background sources as well as scattered light from galactic dust. We show that this dust-scattered light is well traced by deep far-infrared imaging, making it possible to separate it from true diffuse light in Virgo. We use our imaging to trace and measure the color of the diffuse tidal streams and ICL in the Virgo core near M87, in fields adjacent to the core including the M86/M84 region, and to the south of the core around M49 and subcluster B, along with the more distant W{}\\prime cloud around NGC 4365. Overall, the bulk of the projected ICL is found in the Virgo core and within the W{}\\prime cloud; we find little evidence for an extensive ICL component in the field around M49. The bulk of the ICL we detect is fairly red in color (B - V = 0.7-0.9), indicative of old, evolved stellar populations. Based on the luminosity of the observed ICL features in the cluster, we estimate a total Virgo ICL fraction of 7%-15%. This value is somewhat smaller than that expected for massive, evolved clusters, suggesting that Virgo is still in the process of growing its extended ICL component. We also trace the shape of M87's extremely boxy outer halo out to ˜150 kpc, and show that the current tidal stripping rate from low luminosity galaxies is insufficient to have built M87's outer halo over a Hubble time. We identify a number of previously unknown low surface brightness structures around galaxies projected close to M86 and M84. The extensive diffuse light seen in the infalling W{}\\prime cloud around NGC 4365 is likely to be subsumed in the general Virgo ICL component once the group enters the cluster, illustrating the importance of group infall in generating ICL. Finally, we also identify another large and extremely low surface brightness ultradiffuse galaxy, likely in the process of being shredded by the cluster tidal field. With the survey complete, the full imaging data set is now available for public release.

Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit

NASA Astrophysics Data System (ADS)

Gruber, Thomas; Liao, Ke; Tsatsoulis, Theodoros; Hummel, Felix; Grüneis, Andreas

2018-04-01

Modern electronic structure theories can predict and simulate a wealth of phenomena in surface science and solid-state physics. In order to allow for a direct comparison with experiment, such ab initio predictions have to be made in the thermodynamic limit, substantially increasing the computational cost of many-electron wave-function theories. Here, we present a method that achieves thermodynamic limit results for solids and surfaces using the "gold standard" coupled cluster ansatz of quantum chemistry with unprecedented efficiency. We study the energy difference between carbon diamond and graphite crystals, adsorption energies of water on h -BN, as well as the cohesive energy of the Ne solid, demonstrating the increased efficiency and accuracy of coupled cluster theory for solids and surfaces.

Reactivity of chemisorbed oxygen atoms and their catalytic consequences during CH4-O2 catalysis on supported Pt clusters.

PubMed

Chin, Ya-Huei Cathy; Buda, Corneliu; Neurock, Matthew; Iglesia, Enrique

2011-10-12

Kinetic and isotopic data and density functional theory treatments provide evidence for the elementary steps and the active site requirements involved in the four distinct kinetic regimes observed during CH(4) oxidation reactions using O(2), H(2)O, or CO(2) as oxidants on Pt clusters. These four regimes exhibit distinct rate equations because of the involvement of different kinetically relevant steps, predominant adsorbed species, and rate and equilibrium constants for different elementary steps. Transitions among regimes occur as chemisorbed oxygen (O*) coverages change on Pt clusters. O* coverages are given, in turn, by a virtual O(2) pressure, which represents the pressure that would give the prevalent steady-state O* coverages if their adsorption-desorption equilibrium was maintained. The virtual O(2) pressure acts as a surrogate for oxygen chemical potentials at catalytic surfaces and reflects the kinetic coupling between C-H and O═O activation steps. O* coverages and virtual pressures depend on O(2) pressure when O(2) activation is equilibrated and on O(2)/CH(4) ratios when this step becomes irreversible as a result of fast scavenging of O* by CH(4)-derived intermediates. In three of these kinetic regimes, C-H bond activation is the sole kinetically relevant step, but occurs on different active sites, which evolve from oxygen-oxygen (O*-O*), to oxygen-oxygen vacancy (O*-*), and to vacancy-vacancy (*-*) site pairs as O* coverages decrease. On O*-saturated cluster surfaces, O*-O* site pairs activate C-H bonds in CH(4) via homolytic hydrogen abstraction steps that form CH(3) groups with significant radical character and weak interactions with the surface at the transition state. In this regime, rates depend linearly on CH(4) pressure but are independent of O(2) pressure. The observed normal CH(4)/CD(4) kinetic isotope effects are consistent with the kinetic-relevance of C-H bond activation; identical (16)O(2)-(18)O(2) isotopic exchange rates in the presence or absence of CH(4) show that O(2) activation steps are quasi-equilibrated during catalysis. Measured and DFT-derived C-H bond activation barriers are large, because of the weak stabilization of the CH(3) fragments at transition states, but are compensated by the high entropy of these radical-like species. Turnover rates in this regime decrease with increasing Pt dispersion, because low-coordination exposed Pt atoms on small clusters bind O* more strongly than those that reside at low-index facets on large clusters, thus making O* less effective in H-abstraction. As vacancies (*, also exposed Pt atoms) become available on O*-covered surfaces, O*-* site pairs activate C-H bonds via concerted oxidative addition and H-abstraction in transition states effectively stabilized by CH(3) interactions with the vacancies, which lead to much higher turnover rates than on O*-O* pairs. In this regime, O(2) activation becomes irreversible, because fast C-H bond activation steps scavenge O* as it forms. Thus, O* coverages are set by the prevalent O(2)/CH(4) ratios instead of the O(2) pressures. CH(4)/CD(4) kinetic isotope effects are much larger for turnovers mediated by O*-* than by O*-O* site pairs, because C-H (and C-D) activation steps are required to form the * sites involved in C-H bond activation. Turnover rates for CH(4)-O(2) reactions mediated by O*-* pairs decrease with increasing Pt dispersion, as in the case of O*-O* active structures, because stronger O* binding on small clusters leads not only to less reactive O* atoms, but also to lower vacancy concentrations at cluster surfaces. As O(2)/CH(4) ratios and O* coverages become smaller, O(2) activation on bare Pt clusters becomes the sole kinetically relevant step; turnover rates are proportional to O(2) pressures and independent of CH(4) pressure and no CH(4)/CD(4) kinetic isotope effects are observed. In this regime, turnover rates become nearly independent of Pt dispersion, because the O(2) activation step is essentially barrierless. In the absence of O(2), alternate weaker oxidants, such as H(2)O or CO(2), lead to a final kinetic regime in which C-H bond dissociation on *-* pairs at bare cluster surfaces limit CH(4) conversion rates. Rates become first-order in CH(4) and independent of coreactant and normal CH(4)/CD(4) kinetic isotope effects are observed. In this case, turnover rates increase with increasing dispersion, because low-coordination Pt atoms stabilize the C-H bond activation transition states more effectively via stronger binding to CH(3) and H fragments. These findings and their mechanistic interpretations are consistent with all rate and isotopic data and with theoretical estimates of activation barriers and of cluster size effects on transition states. They serve to demonstrate the essential role of the coverage and reactivity of chemisorbed oxygen in determining the type and effectiveness of surface structures in CH(4) oxidation reactions using O(2), H(2)O, or CO(2) as oxidants, as well as the diversity of rate dependencies, activation energies and entropies, and cluster size effects that prevail in these reactions. These results also show how theory and experiments can unravel complex surface chemistries on realistic catalysts under practical conditions and provide through the resulting mechanistic insights specific predictions for the effects of cluster size and surface coordination on turnover rates, the trends and magnitude of which depend sensitively on the nature of the predominant adsorbed intermediates and the kinetically relevant steps.

Stabilizing ultrasmall Au clusters for enhanced photoredox catalysis.

PubMed

Weng, Bo; Lu, Kang-Qiang; Tang, Zichao; Chen, Hao Ming; Xu, Yi-Jun

2018-04-18

Recently, loading ligand-protected gold (Au) clusters as visible light photosensitizers onto various supports for photoredox catalysis has attracted considerable attention. However, the efficient control of long-term photostability of Au clusters on the metal-support interface remains challenging. Herein, we report a simple and efficient method for enhancing the photostability of glutathione-protected Au clusters (Au GSH clusters) loaded on the surface of SiO 2 sphere by utilizing multifunctional branched poly-ethylenimine (BPEI) as a surface charge modifying, reducing and stabilizing agent. The sequential coating of thickness controlled TiO 2 shells can further significantly improve the photocatalytic efficiency, while such structurally designed core-shell SiO 2 -Au GSH clusters-BPEI@TiO 2 composites maintain high photostability during longtime light illumination conditions. This joint strategy via interfacial modification and composition engineering provides a facile guideline for stabilizing ultrasmall Au clusters and rational design of Au clusters-based composites with improved activity toward targeting applications in photoredox catalysis.

Adsorption and Desorption of Hydrogen by Gas-Phase Palladium Clusters Revealed by In Situ Thermal Desorption Spectroscopy.

PubMed

Takenouchi, Masato; Kudoh, Satoshi; Miyajima, Ken; Mafuné, Fumitaka

2015-07-02

Adsorption and desorption of hydrogen by gas-phase Pd clusters, Pdn(+), were investigated by thermal desorption spectroscopy (TDS) experiments and density functional theory (DFT) calculations. The desorption processes were examined by heating the clusters that had adsorbed hydrogen at room temperature. The clusters remaining after heating were monitored by mass spectrometry as a function of temperature up to 1000 K, and the temperature-programmed desorption (TPD) curve was obtained for each Pdn(+). It was found that hydrogen molecules were released from the clusters into the gas phase with increasing temperature until bare Pdn(+) was formed. The threshold energy for desorption, estimated from the TPD curve, was compared to the desorption energy calculated by using DFT, indicating that smaller Pdn(+) clusters (n ≤ 6) tended to have weakly adsorbed hydrogen molecules, whereas larger Pdn(+) clusters (n ≥ 7) had dissociatively adsorbed hydrogen atoms on the surface. Highly likely, the nonmetallic nature of the small Pd clusters prevents hydrogen molecule from adsorbing dissociatively on the surface.

White Dwarfs in Star Clusters: The Initial-Final Mass Relation for Stars from 0.85 to 8 M$_\\odot$

NASA Astrophysics Data System (ADS)

Cummings, Jeffrey; Kalirai, Jason; Tremblay, P.-E.; Ramírez-Ruiz, Enrico

2018-01-01

The spectroscopic study of white dwarfs provides both their mass, cooling age, and intrinsic photometric properties. For white dwarfs in the field of well-studied star clusters, this intrinsic photometry can be used to determine if they are members of that star cluster. Comparison of a member white dwarf's cooling age to its total cluster's age provides the evolutionary timescale of its progenitor star, and hence the mass. This is the initial-final mass relation (IFMR) for stars, which gives critical information on how a progenitor star evolves and loses mass throughout its lifetime, and how this changes with progenitor mass. Our work, for the first time, presents a uniform analysis of 85 white dwarf cluster members spanning from progenitor masses of 0.85 to 8 M$_\\odot$. Comparison of our work to theoretical IFMRs shows remarkable consistency in their shape but differences remain. We will discuss possible explanations for these differences, including the effects of stellar rotation.

Growth of Pd Nanoclusters on Single-Layer Graphene on Cu(111)

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

Soy, Esin; Guisinger, Nathan P.; Trenary, Michael

We report scanning tunneling microscopy results on the nucleation and growth of Pd nanoclusters on a single layer of graphene on the Cu(111) surface. The shape, organization, and structural evolution of the Pd nanoclusters were investigated using two different growth methods, continuous and stepwise. The size and shape of the formed nanoclusters were found to greatly depend on the growth technique used. The size and density of spherical Pd nanoclusters increased with increasing coverage during stepwise deposition as a result of coarsening of existing clusters and continued nucleation of new clusters. In contrast, continuous deposition gave rise to well-defined triangularmore » Pd clusters as a result of anisotropic growth on the graphene surface. Exposure to ethylene caused a decrease in the size of the Pd clusters. As a result, this is attributed to the exothermic formation of ethylidyne on the cluster surfaces and an accompanying weakening of the Pd–Pd bonding.« less

Growth of Pd Nanoclusters on Single-Layer Graphene on Cu(111)

DOE PAGES

Soy, Esin; Guisinger, Nathan P.; Trenary, Michael

2017-07-05

We report scanning tunneling microscopy results on the nucleation and growth of Pd nanoclusters on a single layer of graphene on the Cu(111) surface. The shape, organization, and structural evolution of the Pd nanoclusters were investigated using two different growth methods, continuous and stepwise. The size and shape of the formed nanoclusters were found to greatly depend on the growth technique used. The size and density of spherical Pd nanoclusters increased with increasing coverage during stepwise deposition as a result of coarsening of existing clusters and continued nucleation of new clusters. In contrast, continuous deposition gave rise to well-defined triangularmore » Pd clusters as a result of anisotropic growth on the graphene surface. Exposure to ethylene caused a decrease in the size of the Pd clusters. As a result, this is attributed to the exothermic formation of ethylidyne on the cluster surfaces and an accompanying weakening of the Pd–Pd bonding.« less

MULTIMODE quantum calculations of vibrational energies and IR spectrum of the NO⁺(H₂O) cluster using accurate potential energy and dipole moment surfaces.

PubMed

Homayoon, Zahra

2014-09-28

A new, full (nine)-dimensional potential energy surface and dipole moment surface to describe the NO(+)(H2O) cluster is reported. The PES is based on fitting of roughly 32,000 CCSD(T)-F12/aug-cc-pVTZ electronic energies. The surface is a linear least-squares fit using a permutationally invariant basis with Morse-type variables. The PES is used in a Diffusion Monte Carlo study of the zero-point energy and wavefunction of the NO(+)(H2O) and NO(+)(D2O) complexes. Using the calculated ZPE the dissociation energies of the clusters are reported. Vibrational configuration interaction calculations of NO(+)(H2O) and NO(+)(D2O) using the MULTIMODE program are performed. The fundamental, a number of overtone, and combination states of the clusters are reported. The IR spectrum of the NO(+)(H2O) cluster is calculated using 4, 5, 7, and 8 modes VSCF/CI calculations. The anharmonic, coupled vibrational calculations, and IR spectrum show very good agreement with experiment. Mode coupling of the water "antisymmetric" stretching mode with the low-frequency intermolecular modes results in intensity borrowing.

MULTIMODE quantum calculations of vibrational energies and IR spectrum of the NO+(H2O) cluster using accurate potential energy and dipole moment surfaces

NASA Astrophysics Data System (ADS)

Homayoon, Zahra

2014-09-01

A new, full (nine)-dimensional potential energy surface and dipole moment surface to describe the NO+(H2O) cluster is reported. The PES is based on fitting of roughly 32 000 CCSD(T)-F12/aug-cc-pVTZ electronic energies. The surface is a linear least-squares fit using a permutationally invariant basis with Morse-type variables. The PES is used in a Diffusion Monte Carlo study of the zero-point energy and wavefunction of the NO+(H2O) and NO+(D2O) complexes. Using the calculated ZPE the dissociation energies of the clusters are reported. Vibrational configuration interaction calculations of NO+(H2O) and NO+(D2O) using the MULTIMODE program are performed. The fundamental, a number of overtone, and combination states of the clusters are reported. The IR spectrum of the NO+(H2O) cluster is calculated using 4, 5, 7, and 8 modes VSCF/CI calculations. The anharmonic, coupled vibrational calculations, and IR spectrum show very good agreement with experiment. Mode coupling of the water "antisymmetric" stretching mode with the low-frequency intermolecular modes results in intensity borrowing.

Process for metallization of a substrate by irradiative curing of a catalyst applied thereto

DOEpatents

Chen, Ken S.; Morgan, William P.; Zich, John L.

1999-01-01

An improved additive process for metallization of substrates is described whereby a catalyst solution is applied to a surface of a substrate. Metallic catalytic clusters can be formed in the catalyst solution on the substrate surface by irradiating the substrate. Electroless plating can then deposit metal onto the portion of the substrate surface having metallic clusters. Additional metallization thickness can be obtained by electrolytically plating the substrate surface after the electroless plating step.

Highly active Au/δ-MoC and Au/β-Mo 2C catalysts for the low-temperature water gas shift reaction: effects of the carbide metal/carbon ratio on the catalyst performance

DOE PAGES

Posada-Pérez, Sergio; Gutiérrez, Ramón A.; Zuo, Zhijun; ...

2017-05-08

In this paper, the water gas shift (WGS) reaction catalyzed by orthorhombic β-Mo 2C and cubic δ-MoC surfaces with and without Au clusters supported thereon has been studied by means of a combination of sophisticated experiments and state-of-the-art computational modeling. Experiments evidence the importance of the metal/carbon ratio on the performance of these systems, where Au/δ-MoC is presented as a suitable catalyst for WGS at low temperatures owing to its high activity, selectivity (only CO 2 and H 2 are detected), and stability (oxycarbides are not observed). Periodic density functional theory-based calculations show that the supported Au clusters and themore » Au/δ-MoC interface do not take part directly in water dissociation but their presence is crucial to switch the reaction mechanism, drastically decreasing the effect of the reverse WGS reaction and favoring the WGS products desorption, thus leading to an increase in CO 2 and H 2 production. Finally, the present results clearly display the importance of the Mo/C ratio and the synergy with the admetal clusters in tuning the activity and selectivity of the carbide substrate.« less

Highly active Au/δ-MoC and Au/β-Mo 2C catalysts for the low-temperature water gas shift reaction: effects of the carbide metal/carbon ratio on the catalyst performance

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

Posada-Pérez, Sergio; Gutiérrez, Ramón A.; Zuo, Zhijun

In this paper, the water gas shift (WGS) reaction catalyzed by orthorhombic β-Mo 2C and cubic δ-MoC surfaces with and without Au clusters supported thereon has been studied by means of a combination of sophisticated experiments and state-of-the-art computational modeling. Experiments evidence the importance of the metal/carbon ratio on the performance of these systems, where Au/δ-MoC is presented as a suitable catalyst for WGS at low temperatures owing to its high activity, selectivity (only CO 2 and H 2 are detected), and stability (oxycarbides are not observed). Periodic density functional theory-based calculations show that the supported Au clusters and themore » Au/δ-MoC interface do not take part directly in water dissociation but their presence is crucial to switch the reaction mechanism, drastically decreasing the effect of the reverse WGS reaction and favoring the WGS products desorption, thus leading to an increase in CO 2 and H 2 production. Finally, the present results clearly display the importance of the Mo/C ratio and the synergy with the admetal clusters in tuning the activity and selectivity of the carbide substrate.« less

Oriented xenon hydride molecules in the gas phase

NASA Astrophysics Data System (ADS)

Buck, Udo; Fárník, Michal

The production of the xenon hydride molecules HXeX with X = I and Cl in the gas phase is reviewed. These molecules are generated by the photolysis of the hydrogen halide HI and HCl molecules on the surface of large xenon Xen clusters. Molecular dynamics simulations show that the flexible H atoms react with the heavy XeX moiety and form the desired molecules with nearly no rotational motion. They are observed by photodissociation with subsequent detection of the kinetic energy of the H atom fragment. During the generating process, the cluster starts to evaporate and the hydride molecule is left essentially free. For further discrimination against the H atom fragments from HX, the HXeX molecules are oriented in a combined pulsed laser field and a weak electrostatic field. The three topics which represent the background of our experiments are briefly reviewed: the nature and generation of rare gas hydrides, the alignment and orientation of molecules in electric fields, and the photodissociation of selected molecules in rare gas clusters. The conditions for detecting them in the gas phase are discussed. This is the trade off between the stability, which requires high electron affinity, and the conditions for orientation, which necessitate large polarizability anisotropies and dipole moments. Finally the prospects of detecting other classes of molecules are discussed.

An empirical method to cluster objective nebulizer adherence data among adults with cystic fibrosis.

PubMed

Hoo, Zhe H; Campbell, Michael J; Curley, Rachael; Wildman, Martin J

2017-01-01

The purpose of using preventative inhaled treatments in cystic fibrosis is to improve health outcomes. Therefore, understanding the relationship between adherence to treatment and health outcome is crucial. Temporal variability, as well as absolute magnitude of adherence affects health outcomes, and there is likely to be a threshold effect in the relationship between adherence and outcomes. We therefore propose a pragmatic algorithm-based clustering method of objective nebulizer adherence data to better understand this relationship, and potentially, to guide clinical decisions. This clustering method consists of three related steps. The first step is to split adherence data for the previous 12 months into four 3-monthly sections. The second step is to calculate mean adherence for each section and to score the section based on mean adherence. The third step is to aggregate the individual scores to determine the final cluster ("cluster 1" = very low adherence; "cluster 2" = low adherence; "cluster 3" = moderate adherence; "cluster 4" = high adherence), and taking into account adherence trend as represented by sequential individual scores. The individual scores should be displayed along with the final cluster for clinicians to fully understand the adherence data. We present three cases to illustrate the use of the proposed clustering method. This pragmatic clustering method can deal with adherence data of variable duration (ie, can be used even if 12 months' worth of data are unavailable) and can cluster adherence data in real time. Empirical support for some of the clustering parameters is not yet available, but the suggested classifications provide a structure to investigate parameters in future prospective datasets in which there are accurate measurements of nebulizer adherence and health outcomes.

Direct observation of small cluster mobility and ripening

NASA Technical Reports Server (NTRS)

Heinemann, K.; Poppa, H.

1976-01-01

Direct evidence is reported for the simultaneous occurrence of Ostwald ripening and short-distance cluster mobility during annealing of discontinuous metal films on clean amorphous substrates. The annealing characteristics of very thin particulate deposits of silver on amorphized clean surfaces of single-crystalline thin graphite substrates have been studied by in situ transmission electron microscopy (TEM) under controlled environmental conditions in the temperature range from 25 to 450 C. It was possible to monitor all stages of the experiments by TEM observation of the same specimen area. Slow Ostwald ripening was found to occur over the entire temperature range, but the overriding surface transport mechanism was short-distance cluster mobility. This was concluded from in situ observations of individual particles during annealing and from measurements of cluster size distributions, cluster number densities, area coverages, and mean cluster diameters.

Cluster redshifts in five suspected superclusters

NASA Technical Reports Server (NTRS)

Ciardullo, R.; Ford, H.; Harms, R.

1985-01-01

Redshift surveys for rich superclusters were carried out in five regions of the sky containing surface-density enhancements of Abell clusters. While several superclusters are identified, projection effects dominate each field, and no system contains more than five rich clusters. Two systems are found to be especially interesting. The first, field 0136 10, is shown to contain a superposition of at least four distinct superclusters, with the richest system possessing a small velocity dispersion. The second system, 2206 - 22, though a region of exceedingly high Abell cluster surface density, appears to be a remarkable superposition of 23 rich clusters almost uniformly distributed in redshift space between 0.08 and 0.24. The new redshifts significantly increase the three-dimensional information available for the distance class 5 and 6 Abell clusters and allow the spatial correlation function around rich superclusters to be estimated.

Nanospectroscopy of thiacyanine dye molecules adsorbed on silver nanoparticle clusters

NASA Astrophysics Data System (ADS)

Ralević, Uroš; Isić, Goran; Anicijević, Dragana Vasić; Laban, Bojana; Bogdanović, Una; Lazović, Vladimir M.; Vodnik, Vesna; Gajić, Radoš

2018-03-01

The adsorption of thiacyanine dye molecules on citrate-stabilized silver nanoparticle clusters drop-cast onto freshly cleaved mica or highly oriented pyrolytic graphite surfaces is examined using colocalized surface-enhanced Raman spectroscopy and atomic force microscopy. The incidence of dye Raman signatures in photoluminescence hotspots identified around nanoparticle clusters is considered for both citrate- and borate-capped silver nanoparticles and found to be substantially lower in the former case, suggesting that the citrate anions impede the efficient dye adsorption. Rigorous numerical simulations of light scattering on random nanoparticle clusters are used for estimating the electromagnetic enhancement and elucidating the hotspot formation mechanism. The majority of the enhanced Raman signal, estimated to be more than 90%, is found to originate from the nanogaps between adjacent nanoparticles in the cluster, regardless of the cluster size and geometry.

OPTICAL COLORS OF INTRACLUSTER LIGHT IN THE VIRGO CLUSTER CORE

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

Rudick, Craig S.; Mihos, J. Christopher; Harding, Paul

2010-09-01

We continue our deep optical imaging survey of the Virgo cluster using the CWRU Burrell Schmidt telescope by presenting B-band surface photometry of the core of the Virgo cluster in order to study the cluster's intracluster light (ICL). We find ICL features down to {mu}{sub B} {approx}29 mag arcsec{sup -2}, confirming the results of Mihos et al., who saw a vast web of low surface brightness streams, arcs, plumes, and diffuse light in the Virgo cluster core using V-band imaging. By combining these two data sets, we are able to measure the optical colors of many of the cluster's lowmore » surface brightness features. While much of our imaging area is contaminated by galactic cirrus, the cluster core near the cD galaxy, M87, is unobscured. We trace the color profile of M87 out to over 2000'', and find a blueing trend with radius, continuing out to the largest radii. Moreover, we have measured the colors of several ICL features which extend beyond M87's outermost reaches and find that they have similar colors to the M87's halo itself, B - V {approx}0.8. The common colors of these features suggest that the extended outer envelopes of cD galaxies, such as M87, may be formed from similar streams, created by tidal interactions within the cluster, that have since dissolved into a smooth background in the cluster potential.« less

Detecting Statistically Significant Communities of Triangle Motifs in Undirected Networks

DTIC Science & Technology

2016-04-26

REPORT TYPE Final 3. DATES COVERED (From - To) 15 Oct 2014 to 14 Jan 2015 4. TITLE AND SUBTITLE Detecting statistically significant clusters of...extend the work of Perry et al. [6] by developing a statistical framework that supports the detection of triangle motif-based clusters in complex...priori, the need for triangle motif-based clustering . 2. Developed an algorithm for clustering undirected networks, where the triangle con guration was

The improvement and simulation for LEACH clustering routing protocol

NASA Astrophysics Data System (ADS)

Ji, Ai-guo; Zhao, Jun-xiang

2017-01-01

An energy-balanced unequal multi-hop clustering routing protocol LEACH-EUMC is proposed in this paper. The candidate cluster head nodes are elected firstly, then they compete to be formal cluster head nodes by adding energy and distance factors, finally the date are transferred to sink through multi-hop. The results of simulation show that the improved algorithm is better than LEACH in network lifetime, energy consumption and the amount of data transmission.

Final Report of the Evaluation of the 1969-1970 Benjamin Franklin Cluster Program: Programs and Patterns for Disadvantaged High School Students. ESEA Title I.

ERIC Educational Resources Information Center

Hoffman, Louis J.

The Cluster Program at Benjamin Franklin High School, funded under Title I of the 1965 Elementary Secondary Education Act, is designed to be a school within a school in which 249 ninth grade students attend classes in two separate clusters. Each cluster is formulated such that all students receive instruction from five teachers in classes whose…

Amplified Fragment Length Polymorphism Fingerprinting of Pseudomonas Strains from a Poultry Processing Plant

PubMed Central

Geornaras, Ifigenia; Kunene, Nokuthula F.; von Holy, Alexander; Hastings, John W.

1999-01-01

Molecular typing has been used previously to identify and trace dissemination of pathogenic and spoilage bacteria associated with food processing. Amplified fragment length polymorphism (AFLP) is a novel DNA fingerprinting technique which is considered highly reproducible and has high discriminatory power. This technique was used to fingerprint 88 Pseudomonas fluorescens and Pseudomonas putida strains that were previously isolated from plate counts of carcasses at six processing stages and various equipment surfaces and environmental sources of a poultry abattoir. Clustering of the AFLP patterns revealed a high level of diversity among the strains. Six clusters (clusters I through VI) were delineated at an arbitrary Dice coefficient level of 0.65; clusters III (31 strains) and IV (28 strains) were the largest clusters. More than one-half (52.3%) of the strains obtained from carcass samples, which may have represented the resident carcass population, grouped together in cluster III. By contrast, 43.2% of the strains from most of the equipment surfaces and environmental sources grouped together in cluster IV. In most cases, the clusters in which carcass strains from processing stages grouped corresponded to the clusters in which strains from the associated equipment surfaces and/or environmental sources were found. This provided evidence that there was cross-contamination between carcasses and the abattoir environment at the DNA level. The AFLP data also showed that strains were being disseminated from the beginning to the end of the poultry processing operation, since many strains associated with carcasses at the packaging stage were members of the same clusters as strains obtained from carcasses after the defeathering stage. PMID:10473382

Suzaku observations of low surface brightness cluster Abell 1631

NASA Astrophysics Data System (ADS)

Babazaki, Yasunori; Mitsuishi, Ikuyuki; Ota, Naomi; Sasaki, Shin; Böhringer, Hans; Chon, Gayoung; Pratt, Gabriel W.; Matsumoto, Hironori

2018-04-01

We present analysis results for a nearby galaxy cluster Abell 1631 at z = 0.046 using the X-ray observatory Suzaku. This cluster is categorized as a low X-ray surface brightness cluster. To study the dynamical state of the cluster, we conduct four-pointed Suzaku observations and investigate physical properties of the Mpc-scale hot gas associated with the A 1631 cluster for the first time. Unlike relaxed clusters, the X-ray image shows no strong peak at the center and an irregular morphology. We perform spectral analysis and investigate the radial profiles of the gas temperature, density, and entropy out to approximately 1.5 Mpc in the east, north, west, and south directions by combining with the XMM-Newton data archive. The measured gas density in the central region is relatively low (a few ×10-4 cm-3) at the given temperature (˜2.9 keV) compared with X-ray-selected clusters. The entropy profile and value within the central region (r < 0.1 r200) are found to be flatter and higher (≳400 keV cm2). The observed bolometric luminosity is approximately three times lower than that expected from the luminosity-temperature relation in previous studies of relaxed clusters. These features are also observed in another low surface brightness cluster, Abell 76. The spatial distributions of galaxies and the hot gas appear to be different. The X-ray luminosity is relatively lower than that expected from the velocity dispersion. A post-merger scenario may explain the observed results.

Amplified fragment length polymorphism fingerprinting of Pseudomonas strains from a poultry processing plant.

PubMed

Geornaras, I; Kunene, N F; von Holy, A; Hastings, J W

1999-09-01

Molecular typing has been used previously to identify and trace dissemination of pathogenic and spoilage bacteria associated with food processing. Amplified fragment length polymorphism (AFLP) is a novel DNA fingerprinting technique which is considered highly reproducible and has high discriminatory power. This technique was used to fingerprint 88 Pseudomonas fluorescens and Pseudomonas putida strains that were previously isolated from plate counts of carcasses at six processing stages and various equipment surfaces and environmental sources of a poultry abattoir. Clustering of the AFLP patterns revealed a high level of diversity among the strains. Six clusters (clusters I through VI) were delineated at an arbitrary Dice coefficient level of 0.65; clusters III (31 strains) and IV (28 strains) were the largest clusters. More than one-half (52.3%) of the strains obtained from carcass samples, which may have represented the resident carcass population, grouped together in cluster III. By contrast, 43.2% of the strains from most of the equipment surfaces and environmental sources grouped together in cluster IV. In most cases, the clusters in which carcass strains from processing stages grouped corresponded to the clusters in which strains from the associated equipment surfaces and/or environmental sources were found. This provided evidence that there was cross-contamination between carcasses and the abattoir environment at the DNA level. The AFLP data also showed that strains were being disseminated from the beginning to the end of the poultry processing operation, since many strains associated with carcasses at the packaging stage were members of the same clusters as strains obtained from carcasses after the defeathering stage.

Suzaku observations of low surface brightness cluster Abell 1631

NASA Astrophysics Data System (ADS)

Babazaki, Yasunori; Mitsuishi, Ikuyuki; Ota, Naomi; Sasaki, Shin; Böhringer, Hans; Chon, Gayoung; Pratt, Gabriel W.; Matsumoto, Hironori

2018-06-01

We present analysis results for a nearby galaxy cluster Abell 1631 at z = 0.046 using the X-ray observatory Suzaku. This cluster is categorized as a low X-ray surface brightness cluster. To study the dynamical state of the cluster, we conduct four-pointed Suzaku observations and investigate physical properties of the Mpc-scale hot gas associated with the A 1631 cluster for the first time. Unlike relaxed clusters, the X-ray image shows no strong peak at the center and an irregular morphology. We perform spectral analysis and investigate the radial profiles of the gas temperature, density, and entropy out to approximately 1.5 Mpc in the east, north, west, and south directions by combining with the XMM-Newton data archive. The measured gas density in the central region is relatively low (a few ×10-4 cm-3) at the given temperature (˜2.9 keV) compared with X-ray-selected clusters. The entropy profile and value within the central region (r < 0.1 r200) are found to be flatter and higher (≳400 keV cm2). The observed bolometric luminosity is approximately three times lower than that expected from the luminosity-temperature relation in previous studies of relaxed clusters. These features are also observed in another low surface brightness cluster, Abell 76. The spatial distributions of galaxies and the hot gas appear to be different. The X-ray luminosity is relatively lower than that expected from the velocity dispersion. A post-merger scenario may explain the observed results.

Coarsening of protein clusters on subcellular drops exhibits strong and sudden size selectivity

NASA Astrophysics Data System (ADS)

Brown, Aidan; Rutenberg, Andrew

2015-03-01

Autophagy is an important process for the degradation of cellular components, with receptor proteins targeting substrates to downstream autophagy machinery. An important question is how receptor protein interactions lead to their selective accumulation on autophagy substrates. Receptor proteins have recently been observed in clusters, raising the possibility that clustering could affect autophagy selectivity. We investigate the clustering dynamics of the autophagy receptor protein NBR1. In addition to standard receptor protein domains, NBR1 has a ``J'' domain that anchors it to membranes, and a coiled-coil domain that enhances self-interaction. We model coarsening clusters of NBR1 on the surfaces of a polydisperse collection of drops, representing organelles. Despite the disconnected nature of the drop surfaces, we recover dynamical scaling of cluster sizes. Significantly, we find that at a well-defined time after coarsening begins, clusters evaporate from smaller drops and grow on larger drops. Thus, coarsening-driven size selection will localize protein clusters to larger substrates, leaving smaller substrates without clusters. This provides a possible physical mechanism for autophagy selectivity, and can explain reports of size selection during peroxisome degradation.

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.

Interaction of scandium and titanium atoms with a carbon surface containing five- and seven-membered rings

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

Krasnov, P. O., E-mail: kpo1980@gmail.com; Eliseeva, N. S.; Kuzubov, A. A., E-mail: alex_xx@rambler.ru

2012-01-15

The use of carbon nanotubes coated by atoms of transition metals to store molecular hydrogen is associated with the problem of the aggregation of these atoms, which leads to the formation of metal clusters. The quantum-chemical simulation of cluster models of the carbon surface of a graphene type with scandium and titanium atoms has been performed. It has been shown that the presence of five- and seven-membered rings, in addition to six-membered rings, in these structures makes it possible to strongly suppress the processes of the migration of metal atoms over the surface, preventing their clustering.

Postcollision interaction in noble gas clusters: observation of differences in surface and bulk line shapes.

PubMed

Lindblad, A; Fink, R F; Bergersen, H; Lundwall, M; Rander, T; Feifel, R; Ohrwall, G; Tchaplyguine, M; Hergenhahn, U; Svensson, S; Björneholm, O

2005-12-01

The surface and bulk components of the x-ray photoelectron spectra of free noble gas clusters are shown to display differences in the influence of postcollision interaction between the photoelectron and the Auger electron on the spectral line shape; the bulk component is observed to be less affected than the surface and atomic parts of the spectra. A model for postcollision interaction in nonmetallic solids and clusters is also provided which takes the polarization screening into account. Core-level photoelectron spectra of Ar, Kr, and Xe have been recorded to verify the dependence of the postcollision interaction effect on the polarizability of the sample.

Investigations in Science Education, Vol. 3, No. 3. Expanded Abstracts and Critical Analyses of Recent Research.

ERIC Educational Resources Information Center

Helgeson, Stanley L., Ed.; Blosser, Patricia E., Ed.

This issue contains expanded abstracts of research reports grouped into two clusters and a section of individual studies. The first cluster contains abstracts of two research reports dealing with trait-treatment interaction studies. The second cluster deals with examination items categorized according to Bloom's Taxonomy. The final section,…

78 FR 32161 - Oklahoma: Final Authorization of State Hazardous Waste Management Program Revision

Federal Register 2010, 2011, 2012, 2013, 2014

2013-05-29

... statutory and regulatory provisions necessary to administer the provisions of RCRA Cluster XXI, and... July 1, 2010 Through June 30, 2011 RCRA Cluster XXI prepared on June 14, 2012. The DEQ incorporates the... the authorizations at 77 FR 1236-1262, 75 FR 15273 through 15276 for RCRA Cluster XXI. The Federal...

The Reactivity and Structure of Size Selected VxO y Clusters on a TiO2 (110)-(1 X 1) Surface of Variable Oxidation State

NASA Astrophysics Data System (ADS)

Neilson, Hunter L.

The Reactivity and Structure of Size Selected VxOy Clusters on a TiO2 (110) Surface of Variable Oxidation State by Hunter L Neilson The selective oxidative dehydrogenation of methanol by vanadium oxide/TiO2 model systems has received a great deal of interest in the surface science community. Previous studies using temperature programmed desorption and reaction (TPD/R) to probe the oxidation of methanol to formaldehyde by vanadia/TiO2 model catalysts have shown that the activity of these systems vary considerably based on the way in which the model system is prepared with formaldehyde desorption temperatures observed anywhere from room temperature to 660 K. The principle reason for this variation is that the preparation of sub-monolayer films of vanadia on TiO2 produces clusters with a multitude of VxOy structures and a mixture of vanadium oxidation states. As a result the stoichiometry of the active vanadium oxide catalyst as well as the oxidation state of vanadium in the active catalyst remain unknown. To better understand this system, our group has probed the reactivity and structure of size-selected Vx, VOy and VxOy clusters on a reduced TiO2 (110) support in ultra-high vacuum (UHV) via TPD/R and scanning tunneling microscopy (STM). Ex situ preparation of these clusters in the gas phase prior to deposition has allowed us to systematically vary the stoichiometry of the vanadia clusters; a layer of control not available via the usual routes to vanadium oxide. The most active catalysts are shown to have (VO3)n stoichiometry in agreement with the theoretical models of the Metiu group. We have shown that both the activity and selectivity of V2O6 and V3O9 cluster catalysts depend sensitively on the oxidation state of the TiO2 (110) support. For example, V2O6 on a reduced surface is selective for the oxidation of methanol to formaldehyde while the selectivity shifts to favor methyl formate as the surface becomes increasingly oxidized. STM studies show that the structure of size-selected V2O6 clusters, upon adsorption to the surface, varies considerably with the oxidation state of the support, in good agreement with our reactivity studies. V 3O9 was shown to catalyze the oxidation of methanol to both formaldehyde and methyl formate on a reduced surface while STM suggests that, unlike V2O6, these clusters are prone to decomposition upon adsorption to the surface. Furthermore, TPD/R of size selected V 2O5 and V2O7 on TiO2 suggests that altering the stoichiometry of the (VO3)n clusters by a single oxygen atom significantly inhibits the activity of these catalysts.

Chemical, electronic, and magnetic structure of LaFeCoSi alloy: Surface and bulk properties

NASA Astrophysics Data System (ADS)

Lollobrigida, V.; Basso, V.; Borgatti, F.; Torelli, P.; Kuepferling, M.; Coïsson, M.; Olivetti, E. S.; Celegato, F.; Tortora, L.; Stefani, G.; Panaccione, G.; Offi, F.

2014-05-01

We investigate the chemical, electronic, and magnetic structure of the magnetocaloric LaFeCoSi compound with bulk and surface sensitive techniques. We put in evidence that the surface retains a soft ferromagnetic behavior at temperatures higher than the Curie temperature of the bulk due to the presence of Fe clusters at the surface only. This peculiar magnetic surface effect is attributed to the exchange interaction between the ferromagnetic Fe clusters located at the surface and the bulk magnetocaloric alloy, and it is used here to monitor the magnetic properties of the alloy itself.

Evolution of the Contact Area with Normal Load for Rough Surfaces: from Atomic to Macroscopic Scales.

PubMed

Huang, Shiping

2017-11-13

The evolution of the contact area with normal load for rough surfaces has great fundamental and practical importance, ranging from earthquake dynamics to machine wear. This work bridges the gap between the atomic scale and the macroscopic scale for normal contact behavior. The real contact area, which is formed by a large ensemble of discrete contacts (clusters), is proven to be much smaller than the apparent surface area. The distribution of the discrete contact clusters and the interaction between them are key to revealing the mechanism of the contacting solids. To this end, Green's function molecular dynamics (GFMD) is used to study both how the contact cluster evolves from the atomic scale to the macroscopic scale and the interaction between clusters. It is found that the interaction between clusters has a strong effect on their formation. The formation and distribution of the contact clusters is far more complicated than that predicted by the asperity model. Ignorance of the interaction between them leads to overestimating the contacting force. In real contact, contacting clusters are smaller and more discrete due to the interaction between the asperities. Understanding the exact nature of the contact area with the normal load is essential to the following research on friction.

Evolution of the Contact Area with Normal Load for Rough Surfaces: from Atomic to Macroscopic Scales

NASA Astrophysics Data System (ADS)

Huang, Shiping

2017-11-01

The evolution of the contact area with normal load for rough surfaces has great fundamental and practical importance, ranging from earthquake dynamics to machine wear. This work bridges the gap between the atomic scale and the macroscopic scale for normal contact behavior. The real contact area, which is formed by a large ensemble of discrete contacts (clusters), is proven to be much smaller than the apparent surface area. The distribution of the discrete contact clusters and the interaction between them are key to revealing the mechanism of the contacting solids. To this end, Green's function molecular dynamics (GFMD) is used to study both how the contact cluster evolves from the atomic scale to the macroscopic scale and the interaction between clusters. It is found that the interaction between clusters has a strong effect on their formation. The formation and distribution of the contact clusters is far more complicated than that predicted by the asperity model. Ignorance of the interaction between them leads to overestimating the contacting force. In real contact, contacting clusters are smaller and more discrete due to the interaction between the asperities. Understanding the exact nature of the contact area with the normal load is essential to the following research on friction.

Cluster evolution during the early stages of heating explosives and its relationship to sensitivity: a comparative study of TATB, β-HMX and PETN by molecular reactive force field simulations.

PubMed

Wen, Yushi; Zhang, Chaoyang; Xue, Xianggui; Long, Xinping

2015-05-14

Clustering is experimentally and theoretically verified during the complicated processes involved in heating high explosives, and has been thought to influence their detonation properties. However, a detailed description of the clustering that occurs has not been fully elucidated. We used molecular dynamic simulations with an improved reactive force field, ReaxFF_lg, to carry out a comparative study of cluster evolution during the early stages of heating for three representative explosives: 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), β-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) and pentaerythritol tetranitrate (PETN). These representatives vary greatly in their oxygen balance (OB), molecular structure, stability and experimental sensitivity. We found that when heated, TATB, HMX and PETN differ in the size, amount, proportion and lifetime of their clusters. We also found that the clustering tendency of explosives decreases as their OB becomes less negative. We propose that the relationship between OB and clustering can be attributed to the role of clustering in detonation. That is, clusters can form more readily in a high explosive with a more negative OB, which retard its energy release, secondary decomposition, further decomposition to final small molecule products and widen its detonation reaction zone. Moreover, we found that the carbon content of the clusters increases during clustering, in accordance with the observed soot, which is mainly composed of carbon as the final product of detonation or deflagration.

Quantifying the pattern of microbial cell dispersion, density and clustering on surfaces of differing chemistries and topographies using multifractal analysis.

PubMed

Wickens, David; Lynch, Stephen; West, Glen; Kelly, Peter; Verran, Joanna; Whitehead, Kathryn A

2014-09-01

The effects of surface topography on bacterial distribution across a surface are of extreme importance when designing novel, hygienic or antimicrobial surface coatings. The majority of methods that are deployed to describe the pattern of cell dispersion, density and clustering across surfaces are currently qualitative. This paper presents a novel application of multifractal analysis to quantitatively measure these factors using medically relevant microorganisms (Staphylococcus aureus or Staphylococcus epidermidis). Surfaces (medical grade 316 stainless steel) and coatings (Ti-ZrN, Ti-ZrN/6.0%Ag, Ti-ZrN/15.6%Ag, TiZrN/24.7%Ag) were used in microbiological retention assays. Results demonstrated that S. aureus displayed a more heterogeneous cell dispersion (∆αAS<1) whilst the dispersion of S. epidermidis was more symmetric and homogeneous (∆αAS≥1). Further, although the surface topography and chemistry had an effect on cell dispersion, density and clustering, the type of bonding that occurred at the surface interface was also important. Both types of cells were influenced by both surface topographical and chemical effects; however, S. aureus was influenced marginally more by surface chemistry whilst S. epidermidis cells was influenced marginally more by surface topography. Thus, this effect was bacterially species specific. The results demonstrate that multifractal analysis is a method that can be used to quantitatively analyse the cell dispersion, density and clustering of retained microorganisms on surfaces. Using quantitative descriptors has the potential to aid the understanding the effect of surface properties on the production of hygienic and antimicrobial coatings. Copyright © 2014 Elsevier B.V. All rights reserved.

Adhesion strength and spreading characteristics of EPS on membrane surfaces during lateral and central growth.

PubMed

Tansel, Berrin; Tansel, Derya Z

2013-11-01

Deposition of extracellular polymeric substances (EPS) on membrane surfaces is a precursor step for bacterial attachment. The purpose of this study was to analyze the morphological changes on a clean polysulfone ultrafilration membrane after exposure to effluent from a membrane bioreactor. The effluent was filtered to remove bacteria before exposing the membrane. The morphological characterization was performed by atomic force microscopy (AFM). The lateral (2D) and central growth characteristics (3D) of the EPS deposits were evaluated by section and topographical analyses of the height images. The contact angle of single EPS units was 9.07 ± 0.50° which increased to 24.41 ± 1.00° for large clusters (over 10 units) and decreased to 18.68 ± 1.00° for the multilayered clusters. The surface tension of the single EPS units was 49.34 ± 1.70 mNm(-1). The surface tension of single layered small and large EPS clusters were 51.26 ± 2.05 and 53.48 ± 2.01 mNm(-1), respectively. For the multilayered clusters, the surface tension was 51.43 ± 2.05 mNm(-1). The spreading values were negative for all deposits on the polysulfone membrane indicating that the EPS clusters did not have tendency to spread but preferred to retain their shapes. Copyright © 2013 Elsevier B.V. All rights reserved.

A Wsbnd Ne interatomic potential for simulation of neon implantation in tungsten

NASA Astrophysics Data System (ADS)

Backman, Marie; Juslin, Niklas; Huang, Guiyang; Wirth, Brian D.

2016-08-01

An interatomic pair potential for Wsbnd Ne is developed for atomistic molecular dynamics simulations of neon implantation in tungsten. The new potential predicts point defect energies and binding energies of small clusters that are in good agreement with electronic structure calculations. Molecular dynamics simulations of small neon clusters in tungsten show that trap mutation, in which an interstitial neon cluster displaces a tungsten atom from its lattice site, occurs for clusters of three or more neon atoms. However, near a free surface, trap mutation can occur at smaller sizes, including even a single neon interstitial in close proximity to a (100) or (110) surface.

Quantum Mechanical Studies of Large Metal, Metal Oxide, and Metal Chalcogenide Nanoparticles and Clusters

DOE PAGES

Fernando, Amendra; Weerawardene, K. L. Dimuthu M.; Karimova, Natalia V.; ...

2015-04-21

Here, metal, metal oxide, and metal chalcogenide materials have a wide variety of applications. For example, many metal clusters and nanoparticles are used as catalysts for reactions varying from the oxidation of carbon monoxide to the reduction of protons to hydrogen gas. Noble metal nanoparticles have unique optical properties such as a surface plasmon resonance for large nanoparticles that yield applications in sensing and photonics. In addition, a number of transition metal clusters are magnetic. Metal oxide clusters and surfaces are commonly used as catalysts for reactions such as water splitting. Both metal oxide and metal chalcogenide materials can bemore » semiconducting, which leads to applications in sensors, electronics, and solar cells. Many researchers have been interested in studying nanoparticles and/or small clusters of these materials. Some of the system sizes under investigation have been experimentally synthesized, which enables direct theory–experiment comparison. Other clusters that have been examined theoretically are of interest as models of larger systems or surfaces. Often, the size-dependence of their properties such as their HOMO–LUMO gap, magnetic properties, optical properties, etc., is of interest.« less

Nonlocal screening effects on core-level photoemission spectra investigated by large-cluster models

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

Okada, K.; Kotani, A.

1995-08-15

The copper 2{ital p} core-level x-ray photoemission spectrum in CuO{sub 2} plane systems is calculated by means of large-cluster models to investigate in detail the nonlocal screening effects, which were pointed out by van Veenendaal {ital et} {ital al}. [Phys. Rev. B 47, 11 462 (1993)]. Calculating the hole distributions for the initial and final states of photoemission, we show that the atomic coordination in a cluster strongly affects accessible final states. Accordingly, we point out that the interpretation for Cu{sub 3}O{sub 10} given by van Veenendaal {ital et} {ital al}. is not always general. Moreover, it is shown thatmore » the spectrum can be remarkably affected by whether or not the O 2{ital p}{sub {pi}} orbits are taken into account in the calculations. We also introduce a Hartree-Fock approximation in order to treat much larger-cluster models.« less

A Computational Cluster for Multiscale Simulations of Ionic Liquids

DTIC Science & Technology

2008-09-16

AND SUBTITLE DURIP: A Computational Cluster for Multiscale Simulations of Ionic Liquids 5a. CONTRACT NUMBER 5b. GRANT NUMBER FA955007-1-0512 5c...AVAILABILITY STATEMENT ZO\\5oc\\\\%1>^ 13. SUPPLEMENTARY NOTES 14. ABSTRACT The focus of this project was to acquire and use computer cluster nodes...by ANSI Std. Z39.18 Adobe Professional 7.0 Comprehensive Final Report: Gregory A. Voth, PI Contract/Grant Title: DURIP: A Computational Cluster for

Fatigue and Impact Strength of Diffusion Bonded Titanium Alloy Joints

DTIC Science & Technology

1989-02-01

likely to be due to the void level being such that the chance of a pore cluster being present at or near the test piece surface was less probable...in sub-surface crack initiation and reduced fatigue strength; it was concluded that small single voids were insignificant but clusters of voids...strength is reduced when clusters of pores are present, and is, in turn, a much more sensitive test than the tensile test. In the current work the

Foraging on the potential energy surface: a swarm intelligence-based optimizer for molecular geometry.

PubMed

Wehmeyer, Christoph; Falk von Rudorff, Guido; Wolf, Sebastian; Kabbe, Gabriel; Schärf, Daniel; Kühne, Thomas D; Sebastiani, Daniel

2012-11-21

We present a stochastic, swarm intelligence-based optimization algorithm for the prediction of global minima on potential energy surfaces of molecular cluster structures. Our optimization approach is a modification of the artificial bee colony (ABC) algorithm which is inspired by the foraging behavior of honey bees. We apply our modified ABC algorithm to the problem of global geometry optimization of molecular cluster structures and show its performance for clusters with 2-57 particles and different interatomic interaction potentials.

N-body experiments and missing mass in clusters of galaxies

NASA Technical Reports Server (NTRS)

Smith, H.; Hintzen, P.; Sofia, S.; Oegerle, W.; Scott, J.; Holman, G.

1979-01-01

It is commonly assumed that the distributions of surface density and radial-velocity dispersion in clusters of galaxies are sensitive tracers of the underlying distribution of any unseen mass. N-body experiments have been used to test this assumption. Calculations with equal-mass systems indicate that the effects of the underlying mass distribution cannot be detected by observations of the surface-density or radial-velocity distributions, and the existence of an extended binding mass in all well-studied clusters would be consistent with available observations.

Foraging on the potential energy surface: A swarm intelligence-based optimizer for molecular geometry

NASA Astrophysics Data System (ADS)

Wehmeyer, Christoph; Falk von Rudorff, Guido; Wolf, Sebastian; Kabbe, Gabriel; Schärf, Daniel; Kühne, Thomas D.; Sebastiani, Daniel

2012-11-01

We present a stochastic, swarm intelligence-based optimization algorithm for the prediction of global minima on potential energy surfaces of molecular cluster structures. Our optimization approach is a modification of the artificial bee colony (ABC) algorithm which is inspired by the foraging behavior of honey bees. We apply our modified ABC algorithm to the problem of global geometry optimization of molecular cluster structures and show its performance for clusters with 2-57 particles and different interatomic interaction potentials.

Establishment of the Inducible Tet-On System for the Activation of the Silent Trichosetin Gene Cluster in Fusarium fujikuroi

PubMed Central

Janevska, Slavica; Arndt, Birgit; Baumann, Leonie; Apken, Lisa Helene; Mauriz Marques, Lucas Maciel; Humpf, Hans-Ulrich; Tudzynski, Bettina

2017-01-01

The PKS-NRPS-derived tetramic acid equisetin and its N-desmethyl derivative trichosetin exhibit remarkable biological activities against a variety of organisms, including plants and bacteria, e.g., Staphylococcus aureus. The equisetin biosynthetic gene cluster was first described in Fusarium heterosporum, a species distantly related to the notorious rice pathogen Fusarium fujikuroi. Here we present the activation and characterization of a homologous, but silent, gene cluster in F. fujikuroi. Bioinformatic analysis revealed that this cluster does not contain the equisetin N-methyltransferase gene eqxD and consequently, trichosetin was isolated as final product. The adaption of the inducible, tetracycline-dependent Tet-on promoter system from Aspergillus niger achieved a controlled overproduction of this toxic metabolite and a functional characterization of each cluster gene in F. fujikuroi. Overexpression of one of the two cluster-specific transcription factor (TF) genes, TF22, led to an activation of the three biosynthetic cluster genes, including the PKS-NRPS key gene. In contrast, overexpression of TF23, encoding a second Zn(II)2Cys6 TF, did not activate adjacent cluster genes. Instead, TF23 was induced by the final product trichosetin and was required for expression of the transporter-encoding gene MFS-T. TF23 and MFS-T likely act in consort and contribute to detoxification of trichosetin and therefore, self-protection of the producing fungus. PMID:28379186

Establishment of the Inducible Tet-On System for the Activation of the Silent Trichosetin Gene Cluster in Fusarium fujikuroi.

PubMed

Janevska, Slavica; Arndt, Birgit; Baumann, Leonie; Apken, Lisa Helene; Mauriz Marques, Lucas Maciel; Humpf, Hans-Ulrich; Tudzynski, Bettina

2017-04-05

The PKS-NRPS-derived tetramic acid equisetin and its N -desmethyl derivative trichosetin exhibit remarkable biological activities against a variety of organisms, including plants and bacteria, e.g., Staphylococcus aureus . The equisetin biosynthetic gene cluster was first described in Fusarium heterosporum , a species distantly related to the notorious rice pathogen Fusarium fujikuroi . Here we present the activation and characterization of a homologous, but silent, gene cluster in F. fujikuroi . Bioinformatic analysis revealed that this cluster does not contain the equisetin N -methyltransferase gene eqxD and consequently, trichosetin was isolated as final product. The adaption of the inducible, tetracycline-dependent Tet-on promoter system from Aspergillus niger achieved a controlled overproduction of this toxic metabolite and a functional characterization of each cluster gene in F. fujikuroi . Overexpression of one of the two cluster-specific transcription factor (TF) genes, TF22 , led to an activation of the three biosynthetic cluster genes, including the PKS-NRPS key gene. In contrast, overexpression of TF23 , encoding a second Zn(II)₂Cys₆ TF, did not activate adjacent cluster genes. Instead, TF23 was induced by the final product trichosetin and was required for expression of the transporter-encoding gene MFS-T . TF23 and MFS-T likely act in consort and contribute to detoxification of trichosetin and therefore, self-protection of the producing fungus.

Star cluster formation in a turbulent molecular cloud self-regulated by photoionization feedback

NASA Astrophysics Data System (ADS)

Gavagnin, Elena; Bleuler, Andreas; Rosdahl, Joakim; Teyssier, Romain

2017-12-01

Most stars in the Galaxy are believed to be formed within star clusters from collapsing molecular clouds. However, the complete process of star formation, from the parent cloud to a gas-free star cluster, is still poorly understood. We perform radiation-hydrodynamical simulations of the collapse of a turbulent molecular cloud using the RAMSES-RT code. Stars are modelled using sink particles, from which we self-consistently follow the propagation of the ionizing radiation. We study how different feedback models affect the gas expulsion from the cloud and how they shape the final properties of the emerging star cluster. We find that the star formation efficiency is lower for stronger feedback models. Feedback also changes the high-mass end of the stellar mass function. Stronger feedback also allows the establishment of a lower density star cluster, which can maintain a virial or sub-virial state. In the absence of feedback, the star formation efficiency is very high, as well as the final stellar density. As a result, high-energy close encounters make the cluster evaporate quickly. Other indicators, such as mass segregation, statistics of multiple systems and escaping stars confirm this picture. Observations of young star clusters are in best agreement with our strong feedback simulation.

The clustering of galaxies in the completed SDSS-III Baryon Oscillation Spectroscopic Survey: combining correlated Gaussian posterior distributions

DOE PAGES

Sánchez, Ariel G.; Grieb, Jan Niklas; Salazar-Albornoz, Salvador; ...

2016-09-30

The cosmological information contained in anisotropic galaxy clustering measurements can often be compressed into a small number of parameters whose posterior distribution is well described by a Gaussian. Here, we present a general methodology to combine these estimates into a single set of consensus constraints that encode the total information of the individual measurements, taking into account the full covariance between the different methods. We also illustrate this technique by applying it to combine the results obtained from different clustering analyses, including measurements of the signature of baryon acoustic oscillations and redshift-space distortions, based on a set of mock cataloguesmore » of the final SDSS-III Baryon Oscillation Spectroscopic Survey (BOSS). Our results show that the region of the parameter space allowed by the consensus constraints is smaller than that of the individual methods, highlighting the importance of performing multiple analyses on galaxy surveys even when the measurements are highly correlated. Our paper is part of a set that analyses the final galaxy clustering data set from BOSS. The methodology presented here is used in Alam et al. to produce the final cosmological constraints from BOSS.« less

The hierarchical cluster analysis of oral health attitudes and behaviour using the Hiroshima University--Dental Behavioural Inventory (HU-DBI) among final year dental students in 17 countries.

PubMed

Komabayashi, Takashi; Kawamura, Makoto; Kim, Kang-Ju; Wright, Fredrick A C; Declerck, Dominique; Goiâs, Maria do Carmo Matias Freire; Hu, De-Yu; Honkala, Eino; Lévy, Gérard; Kalwitzki, Matthias; Polychronopoulou, Argy; Yip, Kevin Hak-Kong; Eli, Ilana; Kinirons, Martin J; Petti, Stefano; Srisilapanan, Patcharawan; Kwan, Stella Y L; Centore, Linda S

2006-10-01

To explore and describe international oral health attitudes/ behaviours among final year dental students. Validated translated versions of the Hiroshima University-Dental Behavioural Inventory (HU-DBI) questionnaire were administered to 1,096 final-year dental students in 17 countries. Hierarchical cluster analysis was conducted within the data to detect patterns and groupings. The overall response rate was 72%. The cluster analysis identified two main groups among the countries. Group 1 consisted of twelve countries: one Oceanic (Australia), one Middle-Eastern (Israel), seven European (Northern Ireland, England, Finland, Greece, Germany, Italy, and France) and three Asian (Korea, Thailand and Malaysia) countries. Group 2 consisted of five countries: one South American (Brazil), one European (Belgium) and three Asian (China, Indonesia and Japan) countries. The percentages of 'agree' responses in three HU-DBI questionnaire items were significantly higher in Group 2 than in Group 1. They include: "I worry about the colour of my teeth."; "I have noticed some white sticky deposits on my teeth."; and "I am bothered by the colour of my gums." Grouping the countries into international clusters yielded useful information for dentistry and dental education.

A Theoretical Analysis of the Interaction Between Pores and Inclusions During the Continuous Casting of Steel

NASA Astrophysics Data System (ADS)

Nick, Arash Safavi; Vynnycky, Michael; Fredriksson, Hasse

2016-06-01

A mathematical model is derived to predict the trajectories of pores and inclusions that are nucleated in the interdendritic region during the continuous casting of steel. Using basic fluid mechanics and heat transfer, scaling analysis, and asymptotic methods, the model accounts for the possible lateral drift of the pores as a result of the dependence of the surface tension on temperature and sulfur concentration. Moreover, the soluto-thermocapillary drift of such pores prior to final solidification, coupled to the fact that any inclusions present can only have a vertical trajectory, can help interpret recent experimental observations of pore-inclusion clusters in solidified steel castings.

Relation between the Dynamics of Glassy Clusters and Characteristic Features of their Energy Landscape

NASA Astrophysics Data System (ADS)

De, Sandip; Schaefer, Bastian; Sadeghi, Ali; Sicher, Michael; Kanhere, D. G.; Goedecker, Stefan

2014-02-01

Based on a recently introduced metric for measuring distances between configurations, we introduce distance-energy (DE) plots to characterize the potential energy surface of clusters. Producing such plots is computationally feasible on the density functional level since it requires only a few hundred stable low energy configurations including the global minimum. By using standard criteria based on disconnectivity graphs and the dynamics of Lennard-Jones clusters, we show that the DE plots convey the necessary information about the character of the potential energy surface and allow us to distinguish between glassy and nonglassy systems. We then apply this analysis to real clusters at the density functional theory level and show that both glassy and nonglassy clusters can be found in simulations. It turns out that among our investigated clusters only those can be synthesized experimentally which exhibit a nonglassy landscape.

Phase diagram of Ag-Pd bimetallic nanoclusters by molecular dynamics simulations: solid-to-liquid transition and size-dependent behavior.

PubMed

Kim, Da Hye; Kim, Hyun You; Ryu, Ji Hoon; Lee, Hyuck Mo

2009-07-07

This report on the solid-to-liquid transition region of an Ag-Pd bimetallic nanocluster is based on a constant energy microcanonical ensemble molecular dynamics simulation combined with a collision method. By varying the size and composition of an Ag-Pd bimetallic cluster, we obtained a complete solid-solution type of binary phase diagram of the Ag-Pd system. Irrespective of the size and composition of the cluster, the melting temperature of Ag-Pd bimetallic clusters is lower than that of the bulk state and rises as the cluster size and the Pd composition increase. Additionally, the slope of the phase boundaries (even though not exactly linear) is lowered when the cluster size is reduced on account of the complex relations of the surface tension, the bulk melting temperature, and the heat of fusion. The melting of the cluster initially starts at the surface layer. The initiation and propagation of a five-fold icosahedron symmetry is related to the sequential melting of the cluster.

An Overview of the History of Cluster Conferences

NASA Astrophysics Data System (ADS)

Horiuchi, H.

2017-06-01

An overview is given on the historical development of the cluster conference series which started at Bohum in 1969. I start with the discussion of the philosophy of Karl Wildermuth and then I make a review on the main subjects and topics in cluster conferences. Since the cluster dynamics is a main nuclear dynamics together with the mean-field dynamics, we see that development of the cluster conference has been along with the rises of many new subjects in nuclear physics itself. Examples of them include superheavy nuclei, nuclear astrophysics, neutron-rich nuclei, cluster-gas states and ab initio calculations. Finally I discuss that more activities in and attention to cluster physics are seen in recent days.

Analysis of 3D vortex motion in a dusty plasma

NASA Astrophysics Data System (ADS)

Mulsow, M.; Himpel, M.; Melzer, A.

2017-12-01

Dust clusters of about 50-1000 particles have been confined near the sheath region of a gaseous radio-frequency plasma discharge. These compact clusters exhibit a vortex motion which has been reconstructed in full three dimensions from stereoscopy. Smaller clusters are found to show a competition between solid-like cluster structure and vortex motion, whereas larger clusters feature very pronounced vortices. From the three-dimensional analysis, the dust flow field has been found to be nearly incompressible. The vortices in all observed clusters are essentially poloidal. The dependence of the vorticity on the cluster size is discussed. Finally, the vortex motion has been quantitatively attributed to radial gradients of the ion drag force.

ELECTROMECHANICAL INSTALLATION AND REPAIR CLUSTER--AN INVESTIGATION AND DEVELOPMENT OF THE CLUSTER CONCEPT AS A PROGRAM IN VOCATIONAL EDUCATION AT THE SECONDARY SCHOOL LEVEL.

ERIC Educational Resources Information Center

MALEY, DONALD

THIS COURSE OUTLINE ON ELECTROMECHANICAL INSTALLATION AND REPAIR IS PART OF THE FINAL REPORT ON "CLUSTER CONCEPT" COURSES IN VOCATIONAL EDUCATION FOR SECONDARY EDUCATION (ED 010 301). EACH JOB ENTRY TASK WAS ANALYZED FOR HUMAN REQUIREMENTS (COMMUNICATION, MEASUREMENT, MATHEMATICS, SCIENCE, SKILLS, AND INFORMATION) NECESSARY TO…

Reviewing Sonority for Word-Final Sonorant+Obstruent Consonant Cluster Development in Turkish

ERIC Educational Resources Information Center

Topbas, Seyhun; Kopkalli-Yavuz, Handan

2008-01-01

The purpose of this study is to investigate the acquisition patterns of sonorant+obstruent coda clusters in Turkish to determine whether Turkish data support the prediction the Sonority Sequencing Principle (SSP) makes as to which consonant (i.e. C1 or C2) is more likely to be preserved in sonorant+obstruent clusters, and the error patterns of…

Development and application of QM/MM methods to study the solvation effects and surfaces

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

Dibya, Pooja Arora

2010-01-01

Quantum mechanical (QM) calculations have the advantage of attaining high-level accuracy, however QM calculations become computationally inefficient as the size of the system grows. Solving complex molecular problems on large systems and ensembles by using quantum mechanics still poses a challenge in terms of the computational cost. Methods that are based on classical mechanics are an inexpensive alternative, but they lack accuracy. A good trade off between accuracy and efficiency is achieved by combining QM methods with molecular mechanics (MM) methods to use the robustness of the QM methods in terms of accuracy and the MM methods to minimize themore » computational cost. Two types of QM combined with MM (QM/MM) methods are the main focus of the present dissertation: the application and development of QM/MM methods for solvation studies and reactions on the Si(100) surface. The solvation studies were performed using a discreet solvation model that is largely based on first principles called the effective fragment potential method (EFP). The main idea of combining the EFP method with quantum mechanics is to accurately treat the solute-solvent and solvent-solvent interactions, such as electrostatic, polarization, dispersion and charge transfer, that are important in correctly calculating solvent effects on systems of interest. A second QM/MM method called SIMOMM (surface integrated molecular orbital molecular mechanics) is a hybrid QM/MM embedded cluster model that mimics the real surface.3 This method was employed to calculate the potential energy surfaces for reactions of atomic O on the Si(100) surface. The hybrid QM/MM method is a computationally inexpensive approach for studying reactions on larger surfaces in a reasonably accurate and efficient manner. This thesis is comprised of four chapters: Chapter 1 describes the general overview and motivation of the dissertation and gives a broad background of the computational methods that have been employed in this work. Chapter 2 illustrates the methodology of the interface of the EFP method with the configuration interaction with single excitations (CIS) method to study solvent effects in excited states. Chapter 3 discusses the study of the adiabatic electron affinity of the hydroxyl radical in aqueous solution and in micro-solvated clusters using a QM/EFP method. Chapter 4 describes the study of etching and diffusion of oxygen atom on a reconstructed Si(100)-2 x 1 surface using a hybrid QM/MM embedded cluster model (SIMOMM). Chapter 4 elucidates the application of the EFP method towards the understanding of the aqueous ionization potential of Na atom. Finally, a general conclusion of this dissertation work and prospective future direction are presented in Chapter 6.« less

Opening the Window on Galaxy Assembly: Ages and Structural Parameters of Globular Clusters Towards the Galactic Bulge

NASA Astrophysics Data System (ADS)

Cohen, Roger

2015-10-01

The primary aim of this program is to undertake a systematic investigation of highly reddened Galactic globular clusters (GGCs) located towards the Galactic bulge. These clusters have been excluded from deep space-based photometric surveys due to their severe total and differential extinction. We will exploit the photometric depth and homogeneity of two existing Treasury programs (the ACS GGC Treasury Survey and the WFC3 Bulge Treasury Program) along with the unique optical+IR parallel imaging capabilities of HST to finally place the bulge GGCs in the context of their optically well-studied counterparts. Specifically, by leveraging ACS/WFC together with WFC3/IR, we first exploit the reddening sensitivity at optical wavelengths to map severe, small-scale differential reddening in the cluster cores. Corrected two-color WFC3/IR photometry will then be used to measure cluster ages to better than 1 Gyr relative precision, finally completing the age-metallicity relation of the Milky Way GGC system. Ages are obtained using a demonstrated procedure which is strictly differential, and therefore insensitive to total distance, reddening, reddening law, or photometric calibration uncertainties. At the same time, deep archival Treasury survey imaging of the Galactic bulge will be used to decontaminate cluster luminosity functions, yielding measurements of bulge GGC mass functions and mass segregation on par with results from the ACS GGC Treasury survey. Finally, the imaging which we propose will be combined with existing wide-field near-IR PSF photometry, yielding complete radial number density profiles, structural and morphological parameters.

Pili-taxis: Clustering of Neisseria gonorrhoeae bacteria

NASA Astrophysics Data System (ADS)

Taktikos, Johannes; Zaburdaev, Vasily; Biais, Nicolas; Stark, Holger; Weitz, David A.

2012-02-01

The first step of colonization of Neisseria gonorrhoeae bacteria, the etiological agent of gonorrhea, is the attachment to human epithelial cells. The attachment of N. gonorrhoeae bacteria to surfaces or other cells is primarily mediated by filamentous appendages, called type IV pili (Tfp). Cycles of elongation and retraction of Tfp are responsible for a common bacterial motility called twitching motility which allows the bacteria to crawl over surfaces. Experimentally, N. gonorrhoeae cells initially dispersed over a surface agglomerate into round microcolonies within hours. It is so far not known whether this clustering is driven entirely by the Tfp dynamics or if chemotactic interactions are needed. Thus, we investigate whether the agglomeration may stem solely from the pili-mediated attraction between cells. By developing a statistical model for pili-taxis, we try to explain the experimental measurements of the time evolution of the mean cluster size, number of clusters, and area fraction covered by the cells.

Migration in the shearing sheet and estimates for young open cluster migration

NASA Astrophysics Data System (ADS)

Quillen, Alice C.; Nolting, Eric; Minchev, Ivan; De Silva, Gayandhi; Chiappini, Cristina

2018-04-01

Using tracer particles embedded in self-gravitating shearing sheet N-body simulations, we investigate the distance in guiding centre radius that stars or star clusters can migrate in a few orbital periods. The standard deviations of guiding centre distributions and maximum migration distances depend on the Toomre or critical wavelength and the contrast in mass surface density caused by spiral structure. Comparison between our simulations and estimated guiding radii for a few young supersolar metallicity open clusters, including NGC 6583, suggests that the contrast in mass surface density in the solar neighbourhood has standard deviation (in the surface density distribution) divided by mean of about 1/4 and larger than measured using COBE data by Drimmel and Spergel. Our estimate is consistent with a standard deviation of ˜0.07 dex in the metallicities measured from high-quality spectroscopic data for 38 young open clusters (<1 Gyr) with mean galactocentric radius 7-9 kpc.

Enhancements to the GRIDGEN structured grid generation system for internal and external flow applications

NASA Technical Reports Server (NTRS)

Steinbrenner, John P.; Chawner, John R.

1992-01-01

GRIDGEN is a government domain software package for interactive generation of multiple block grids around general configurations. Though it has been freely available since 1989, it has not been widely embraced by the internal flow community due to a misconception that it was designed for external flow use only. In reality GRIDGEN has always worked for internal flow applications, and GRIDGEN ongoing enhancements are increasing the quality of and efficiency with which grids for external and internal flow problems may be constructed. The software consists of four codes used to perform the four steps of the grid generation process. GRIDBLOCK is first used to decompose the flow domain into a collection of component blocks and then to establish interblock connections and flow solver boundary conditions. GRIDGEN2D is then used to generate surface grids on the outer shell of each component block. GRIDGEN3D generates grid points on the interior of each block, and finally GRIDVUE3D is used to inspect the resulting multiple block grid. Three of these codes (GRIDBLOCK, GRIDGEN2D, and GRIDVUE3D) are highly interactive and graphical in nature, and currently run on Silicon Graphics, Inc., and IBM RS/6000 workstations. The lone batch code (GRIDGEN3D) may be run on any of several Unix based platforms. Surface grid generation in GRIDGEN2D is being improved with the addition of higher order surface definitions (NURBS and parametric surfaces input in IGES format and bicubic surfaces input in PATRAN Neutral File format) and double precision mathematics. In addition, two types of automation have been added to GRIDGEN2D that reduce the learning curve slope for new users and eliminate work for experienced users. Volume grid generation using GRIDGEN3D has been improved via the addition of an advanced hybrid control function formulation that provides both orthogonality and clustering control at the block faces and clustering control on the block interior.

Helium cluster isolation spectroscopy

NASA Astrophysics Data System (ADS)

Higgins, John Paul

Clusters of helium, each containing ~103- 104 atoms, are produced in a molecular beam and are doped with alkali metal atoms (Li, Na, and K) and large organic molecules. Electronic spectroscopy in the visible and UV regions of the spectrum is carried out on the dopant species. Since large helium clusters are liquid and attain an equilibrium internal temperature of 0.4 K, they interact weakly with atoms or molecules absorbed on their surface or resident inside the cluster. The spectra that are obtained are characterized by small frequency shifts from the positions of the gas phase transitions, narrow lines, and cold vibrational temperatures. Alkali atoms aggregate on the helium cluster surface to form dimers and trimers. The spectra of singlet alkali dimers exhibit the presence of elementary excitations in the superfluid helium cluster matrix. It is found that preparation of the alkali molecules on the surface of helium clusters leads to the preferential formation of high-spin, van der Waals bound, triplet dimers and quartet trimers. Four bound-bound and two bound-free transitions are observed in the triplet manifold of the alkali dimers. The quartet trimers serve as an ideal system for the study of a simple unimolecular reaction in the cold helium cluster environment. Analysis of the lowest quartet state provides valuable insight into three-body forces in a van der Waals trimer. The wide range of atomic and molecular systems studied in this thesis constitutes a preliminary step in the development of helium cluster isolation spectroscopy, a hybrid technique combining the advantages of high resolution spectroscopy with the synthetic, low temperature environment of matrices.

Elemental Abundances in the Intracluster Gas and the Hot Galactic Coronae in Cluster A194

NASA Technical Reports Server (NTRS)

Forman, William R.

1997-01-01

We have completed the analysis of observations of the Coma cluster and are continuing analysis of A1367 both of which are shown to be merging clusters. Also, we are analyzing observations of the Centaurus cluster which we see as a merger based in both its temperature and surface brightness distributions. Attachment: Another collision for the coma cluster.

A "First Principles" Potential Energy Surface for Liquid Water from VRT Spectroscopy of Water Clusters

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

Goldman, N; Leforestier, C; Saykally, R J

We present results of gas phase cluster and liquid water simulations from the recently determined VRT(ASP-W)III water dimer potential energy surface. VRT(ASP-W)III is shown to not only be a model of high ''spectroscopic'' accuracy for the water dimer, but also makes accurate predictions of vibrational ground-state properties for clusters up through the hexamer. Results of ambient liquid water simulations from VRT(ASP-W)III are compared to those from ab initio Molecular Dynamics, other potentials of ''spectroscopic'' accuracy, and to experiment. The results herein represent the first time that a ''spectroscopic'' potential surface is able to correctly model condensed phase properties of water.

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.

The Nature of LSB galaxies revealed by their Globular Clusters

NASA Astrophysics Data System (ADS)

Kissler-Patig, Markus

2005-07-01

Low Surface Brightness {LSB} galaxies encompass many of the extremes in galaxy properties. Their understanding is essential to complete our picture of galaxy formation and evolution. Due to their historical under-representation on galaxy surveys, their importance to many areas of astronomy has only recently began to be realized. Globular clusters are superb tracers of the formation histories of galaxies and have been extensively used as such in high surface brightness galaxies. We propose to investigate the nature of massive LSB galaxies by studying their globular cluster systems. No globular cluster study has been reported for LSB galaxies to date. Yet, both the presence or absence of globular clusters set very strong constraints on the conditions prevailing during LSB galaxy formation and evolution. Both in dwarf and giant high surface brightness {HSB} galaxies, globular clusters are known to form as a constant fraction of baryonic mass. Their presence/absence immediately indicates similarities or discrepancies in the formation and evolution conditions of LSB and HSB galaxies. In particular, the presence/absence of metal-poor halo globular clusters infers similarities/differences in the halo formation and assembly processes of LSB vs. HSB galaxies, while the presence/absence of metal-rich globular clusters can be used to derive the occurrence and frequency of violent events {such as mergers} in the LSB galaxy assembly history. Two band imaging with ACS will allow us to identify the globular clusters {just resolved at the selected distance} and to determine their metallicity {potentially their rough age}. The composition of the systems will be compared to the extensive census built up on HSB galaxies. Our representative sample of six LSB galaxies {cz < 2700 km/s} are selected such, that a large system of globular clusters is expected. Globular clusters will constrain phases of LSB galaxy formation and evolution that can currently not be probed by other means. HST/ACS imaging is the only facility capable of studying the globular cluster systems of LSB galaxies given their distance and relative scarcity.

Nonrotating Convective Self-Aggregation in a Limited Area AGCM

NASA Astrophysics Data System (ADS)

Arnold, Nathan P.; Putman, William M.

2018-04-01

We present nonrotating simulations with the Goddard Earth Observing System (GEOS) atmospheric general circulation model (AGCM) in a square limited area domain over uniform sea surface temperature. As in previous studies, convection spontaneously aggregates into humid clusters, driven by a combination of radiative and moisture-convective feedbacks. The aggregation is qualitatively independent of resolution, with horizontal grid spacing from 3 to 110 km, with both explicit and parameterized deep convection. A budget for the spatial variance of column moist static energy suggests that longwave radiative and surface flux feedbacks help establish aggregation, while the shortwave feedback contributes to its maintenance. Mechanism-denial experiments confirm that aggregation does not occur without interactive longwave radiation. Ice cloud radiative effects help support the humid convecting regions but are not essential for aggregation, while liquid clouds have a negligible effect. Removing the dependence of parameterized convection on tropospheric humidity reduces the intensity of aggregation but does not prevent the formation of dry regions. In domain sizes less than (5,000 km)2, the aggregation forms a single cluster, while larger domains develop multiple clusters. Larger domains initialized with a single large cluster are unable to maintain them, suggesting an upper size limit. Surface wind speed increases with domain size, implying that maintenance of the boundary layer winds may limit cluster size. As cluster size increases, large boundary layer temperature anomalies develop to maintain the surface pressure gradient, leading to an increase in the depth of parameterized convective heating and an increase in gross moist stability.

Tropospheric Ozonesonde Profiles at Long-Term U.S. Monitoring Sites: 2. Links Between Trinidad Head, CA, Profile Clusters and Inland Surface Ozone Measurements

NASA Technical Reports Server (NTRS)

Stauffer, Ryan M.; Thompson, Anne M.; Oltmans, Samuel J.; Johnson, Bryan J.

2016-01-01

Much attention has been focused on the transport of ozone (O3) to the western U.S., particularly given the latest revision of the National Ambient Air Quality Standard to 70 parts per billion by volume (ppbv) of O3. This makes quantifying the contributions of stratosphere-to-troposphere exchange, local pollution, and pollution transport to this region essential. To evaluate free-tropospheric and surface O3 in the western U.S., we use self-organizing maps to cluster 18 years of ozonesonde profiles from Trinidad Head, CA. Three of nine O3 mixing ratio profile clusters exhibit thin laminae of high O3 above Trinidad Head. The high O3 layers are located between 1 and 6 km above mean sea level and reside above an inversion associated with a northern location of the Pacific subtropical high. Ancillary data (reanalyses, trajectories, and remotely sensed carbon monoxide) help identify the high O3 sources in one cluster, but distinguishing mixed influences on the elevated O3 in other clusters is difficult. Correlations between the elevated tropospheric O3 and surface O3 at high-altitude monitors at Lassen Volcanic and Yosemite National Parks, and Truckee, CA, are marked and long lasting. The temporal correlations likely result from a combination of transport of baseline O3 and covarying meteorological parameters. Days corresponding to the high O3 clusters exhibit hourly surface O3 anomalies of +5-10 ppbv compared to a climatology; the positive anomalies can last up to 3 days after the ozonesonde profile. The profile and surface O3 links demonstrate the importance of regular ozonesonde profiling at Trinidad Head.

Tropospheric Ozonesonde Profiles at Long-Term U.S. Monitoring Sites: 2. Links Between Trinidad Head, CA, Profile Clusters and Inland Surface Ozone Measurements

NASA Technical Reports Server (NTRS)

Stauffer, Ryan M.; Thompson, Anne M.; Oltmans, Samual J.; Johnson, Bryan J.

2017-01-01

Much attention has been focused on the transport of ozone (O3) to the western U.S., particularly given the latest revision of the National Ambient Air Quality Standard to 70 parts per billion by volume (ppbv) of O3. This makes quantifying the contributions of stratosphere-to-troposphere exchange, local pollution, and pollution transport to this region essential. To evaluate free-tropospheric and surface O3 in the western U.S., we use self-organizing maps to cluster 18 years of ozonesonde profiles from Trinidad Head, CA. Three of nine O3 mixing ratio profile clusters exhibit thin laminae of high O3 above Trinidad Head. The high O3 layers are located between 1 and 6 km above mean sea level and reside above an inversion associated with a northern location of the Pacific subtropical high. Ancillary data (reanalyses, trajectories, and remotely sensed carbon monoxide) help identify the high O3 sources in one cluster, but distinguishing mixed influences on the elevated O3 in other clusters is difficult. Correlations between the elevated tropospheric O3 and surface O3 at high-altitude monitors at Lassen Volcanic and Yosemite National Parks, and Truckee, CA, are marked and long lasting. The temporal correlations likely result from a combination of transport of baseline O3 and covarying meteorological parameters. Days corresponding to the high O3 clusters exhibit hourly surface O3 anomalies of +5-10 ppbv compared to a climatology; the positive anomalies can last up to 3 days after the ozonesonde profile. The profile and surface O3 links demonstrate the importance of regular ozonesonde profiling at Trinidad Head.

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

Fernando, Amendra; Weerawardene, K. L. Dimuthu M.; Karimova, Natalia V.

Here, metal, metal oxide, and metal chalcogenide materials have a wide variety of applications. For example, many metal clusters and nanoparticles are used as catalysts for reactions varying from the oxidation of carbon monoxide to the reduction of protons to hydrogen gas. Noble metal nanoparticles have unique optical properties such as a surface plasmon resonance for large nanoparticles that yield applications in sensing and photonics. In addition, a number of transition metal clusters are magnetic. Metal oxide clusters and surfaces are commonly used as catalysts for reactions such as water splitting. Both metal oxide and metal chalcogenide materials can bemore » semiconducting, which leads to applications in sensors, electronics, and solar cells. Many researchers have been interested in studying nanoparticles and/or small clusters of these materials. Some of the system sizes under investigation have been experimentally synthesized, which enables direct theory–experiment comparison. Other clusters that have been examined theoretically are of interest as models of larger systems or surfaces. Often, the size-dependence of their properties such as their HOMO–LUMO gap, magnetic properties, optical properties, etc., is of interest.« less

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.

LDL receptor-related protein mediates cell-surface clustering and hepatic sequestration of chylomicron remnants in LDLR-deficient mice.

PubMed

Yu, K C; Chen, W; Cooper, A D

2001-06-01

It has been proposed that in the liver, chylomicron remnants (lipoproteins carrying dietary lipid) may be sequestered before being internalized by hepatocytes. To study this, chylomicron remnants labeled with a fluorescent dye were perfused into isolated livers of LDL receptor-deficient (LDLR-deficient) mice (Ldlr(-/-)) and examined by confocal microscopy. In contrast to livers from normal mice, there was clustering of the chylomicron remnants on the cell surface in the space of DISSE: These remnant clusters colocalized with clusters of LDLR-related protein (LRP) and could be eliminated by low concentrations of receptor-associated protein, an inhibitor of LRP. When competed with ligands of heparan sulfate proteoglycans (HSPGs), the remnant clusters still appeared but were fewer in number, although syndecans (membrane HSPGs) colocalized with the remnant clusters. This suggests that the clustering of remnants is not dependent on syndecans but that the syndecans may modify the binding of remnants. These results establish that sequestration is a novel process, the clustering of remnants in the space of DISSE: The clustering involves remnants binding to the LRP, and this may be stabilized by binding with syndecans, eventually followed by endocytosis.

Kinematics of the Doped Quantum Vortices in Superfluid Helium Droplets

NASA Astrophysics Data System (ADS)

Bernando, Charles; Vilesov, Andrey F.

2018-05-01

Recent observation of quantum vortices in superfluid 4He droplets measuring a few hundreds of nanometers in diameter involved decoration of vortex cores by clusters containing large numbers of Xe atoms, which served as X-ray contrast agents. Here, we report on the study of the kinematics of the combined vortex-cluster system in a cylinder and in a sphere. Equilibrium states, characterized by total angular momentum, L, were found by minimizing the total energy, E, which sums from the kinetic energy of the liquid due to the vortex and due to orbiting Xe clusters, as well as solvation energy of the cluster in the droplet. Calculations show that, at small mass of the cluster, the equilibrium displacement of the system from the rotation axis is close to that for the bare vortex. However, upon decrease in L beyond certain critical value, which is larger for heavier clusters, the displacement bifurcates toward the surface region, where the motion of the system is governed by the clusters. In addition, at even smaller L, bare orbiting clusters become energetically favorable, opening the possibility for the vortex to detach from the cluster and to annihilate at the droplet's surface.

STELLAR ENCOUNTER RATE IN GALACTIC GLOBULAR CLUSTERS

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

Bahramian, Arash; Heinke, Craig O.; Sivakoff, Gregory R.

2013-04-01

The high stellar densities in the cores of globular clusters cause significant stellar interactions. These stellar interactions can produce close binary mass-transferring systems involving compact objects and their progeny, such as X-ray binaries and radio millisecond pulsars. Comparing the numbers of these systems and interaction rates in different clusters drives our understanding of how cluster parameters affect the production of close binaries. In this paper we estimate stellar encounter rates ({Gamma}) for 124 Galactic globular clusters based on observational data as opposed to the methods previously employed, which assumed 'King-model' profiles for all clusters. By deprojecting cluster surface brightness profilesmore » to estimate luminosity density profiles, we treat 'King-model' and 'core-collapsed' clusters in the same way. In addition, we use Monte Carlo simulations to investigate the effects of uncertainties in various observational parameters (distance, reddening, surface brightness) on {Gamma}, producing the first catalog of globular cluster stellar encounter rates with estimated errors. Comparing our results with published observations of likely products of stellar interactions (numbers of X-ray binaries, numbers of radio millisecond pulsars, and {gamma}-ray luminosity) we find both clear correlations and some differences with published results.« less

Thermodynamic Behavior of Nano-sized Gold Clusters on the (001) Surface

NASA Technical Reports Server (NTRS)

Paik, Sun M.; Yoo, Sung M.; Namkung, Min; Wincheski, Russell A.; Bushnell, Dennis M. (Technical Monitor)

2001-01-01

We have studied thermal expansion of the surface layers of the hexagonally reconstructed Au (001) surface using a classical Molecular Dynamics (MD) simulation technique with an Embedded Atomic Method (EAM) type many-body potential. We find that the top-most hexagonal layer contracts as temperature increases, whereas the second layer expands or contracts depending on the system size. The magnitude of expansion coefficient of the top layer is much larger than that of the other layers. The calculated thermal expansion coefficients of the top-most layer are about -4.93 x 10(exp -5)Angstroms/Kelvin for the (262 x 227)Angstrom cluster and -3.05 x 10(exp -5)Angstroms/Kelvin for (101 x 87)Angstrom cluster. The Fast Fourier Transform (FFT) image of the atomic density shows that there exists a rotated domain of the top-most hexagonal cluster with rotation angle close to 1 degree at temperature T less than 1000Kelvin. As the temperature increases this domain undergoes a surface orientational phase transition. These predictions are in good agreement with previous phenomenological theories and experimental studies.

Structural requirements and reaction pathways in dimethyl ether combustion catalyzed by supported Pt clusters.

PubMed

Ishikawa, Akio; Neurock, Matthew; Iglesia, Enrique

2007-10-31

The identity and reversibility of the elementary steps required for catalytic combustion of dimethyl ether (DME) on Pt clusters were determined by combining isotopic and kinetic analyses with density functional theory estimates of reaction energies and activation barriers to probe the lowest energy paths. Reaction rates are limited by C-H bond activation in DME molecules adsorbed on surfaces of Pt clusters containing chemisorbed oxygen atoms at near-saturation coverages. Reaction energies and activation barriers for C-H bond activation in DME to form methoxymethyl and hydroxyl surface intermediates show that this step is more favorable than the activation of C-O bonds to form two methoxides, consistent with measured rates and kinetic isotope effects. This kinetic preference is driven by the greater stability of the CH3OCH2* and OH* intermediates relative to chemisorbed methoxides. Experimental activation barriers on Pt clusters agree with density functional theory (DFT)-derived barriers on oxygen-covered Pt(111). Measured DME turnover rates increased with increasing DME pressure, but decreased as the O2 pressure increased, because vacancies (*) on Pt surfaces nearly saturated with chemisorbed oxygen are required for DME chemisorption. DFT calculations show that although these surface vacancies are required, higher oxygen coverages lead to lower C-H activation barriers, because the basicity of oxygen adatoms increases with coverage and they become more effective in hydrogen abstraction from DME. Water inhibits reaction rates via quasi-equilibrated adsorption on vacancy sites, consistent with DFT results indicating that water binds more strongly than DME on vacancies. These conclusions are consistent with the measured kinetic response of combustion rates to DME, O2, and H2O, with H/D kinetic isotope effects, and with the absence of isotopic scrambling in reactants containing isotopic mixtures of 18O2-16O2 or 12CH3O12CH3-13CH3O13CH3. Turnover rates increased with Pt cluster size, because small clusters, with more coordinatively unsaturated surface atoms, bind oxygen atoms more strongly than larger clusters and exhibit lower steady-state vacancy concentrations and a consequently smaller number of adsorbed DME intermediates involved in kinetically relevant steps. These effects of cluster size and metal-oxygen bond energies on reactivity are ubiquitous in oxidation reactions requiring vacancies on surfaces nearly saturated with intermediates derived from O2.

Description of Light Ion Production Cross Sections and Fluxes on the Mars Surface using the QMSFRG Model

NASA Technical Reports Server (NTRS)

Cucinotta, Francis A.; Kim, Myung-Hee; Schneider, Irene; Hassler, Donald M.

2006-01-01

The atmosphere of Mars significantly attenuates the heavy ion component of the primary galactic cosmic rays (GCR), however increases the fluence of secondary light ions (neutrons, and hydrogen and helium isotopes) because of particle production processes. We describe results of the quantum multiple scattering fragmentation (QMSFRG) model for the production of light nuclei through the distinct mechanisms of nuclear abrasion and ablation, coalescence, and cluster knockout. The QMSFRG model is shown to be in excellent agreement with available experimental data for nuclear fragmentation cross sections. We use the QMSFRG model and the space radiation transport code, HZETRN to make predictions of the light particle environment on the Martian surface at solar minimum and maximum. The radiation assessment detector (RAD) experiment will be launched in 2009 as part of the Mars Science Laboratory (MSL). We make predictions of the expected results for time dependent count-rates to be observed by RAD experiment. Finally, we consider sensitivity assessments of the impact of the Martian atmospheric composition on particle fluxes at the surface.

Novel Galvanic Nanostructures of Ag and Pd for Efficient Laser Desorption/Ionization of Low Molecular Weight Compounds

NASA Astrophysics Data System (ADS)

Silina, Yuliya E.; Meier, Florian; Nebolsin, Valeriy A.; Koch, Marcus; Volmer, Dietrich A.

2014-05-01

A simple approach for synthesis of palladium and silver nanostructures with readily adjustable morphologies was developed using galvanic electrochemical deposition, for application to surface-assisted laser desorption/ionization (SALDI) of small biological molecules. A range of fatty acids, triglycerides, carbohydrates, and antibiotics were investigated to assess the performance of the new materials. Intense analyte cations were generated from the galvanic surfaces upon UV laser irradiation such as potassium adducts for a film thickness <100 nm (originating from impurities of the electrolyte solution) and Pd and Ag cluster ions for films with a thickness >120 nm. Possible laser desorption/ionization mechanisms of these galvanic structures are discussed. The films exhibited self-organizing abilities and adjustable morphologies by changing electrochemical parameters. They did not require any stabilizing agents and were inexpensive and very easy to produce. SALDI analysis showed that the materials were stable under ambient conditions and analytical results with excellent measurement reproducibility and detection sensitivity similar to MALDI were obtained. Finally, we applied the galvanic surfaces to fast screening of natural oils with minimum sample preparation.

Cn(n=2-4): current status

NASA Astrophysics Data System (ADS)

Varandas, A. J. C.; Rocha, C. M. R.

2018-03-01

The major aspects of the C2, C3 and C4 elemental carbon clusters are surveyed. For C2, a brief analysis of its current status is presented. Regarding C3, the most recent results obtained in our group are reviewed with emphasis on modelling its potential energy surface which is particularly complicated due to the presence of multiple conical intersections. As for C4, the most stable isomeric forms of both triplet and singlet spin states and their possible interconversion pathways are examined afresh by means of accurate ab initio calculations. The main strategies for modelling the ground triplet C4 potential are also discussed. Starting from a truncated cluster expansion and a previously reported DMBE form for C3, an approximate four-body term is calibrated from the ab initio energies. The final six-dimensional global DMBE form so obtained reproduces all known topographical aspects while providing an accurate description of the C4 linear-rhombic isomerization pathway. It is therefore commended for both spectroscopic and reaction dynamics studies. This article is part of the theme issue `Modern theoretical chemistry'.

Ion induced electron emission statistics under Agm- cluster bombardment of Ag

NASA Astrophysics Data System (ADS)

Breuers, A.; Penning, R.; Wucher, A.

2018-05-01

The electron emission from a polycrystalline silver surface under bombardment with Agm- cluster ions (m = 1, 2, 3) is investigated in terms of ion induced kinetic excitation. The electron yield γ is determined directly by a current measurement method on the one hand and implicitly by the analysis of the electron emission statistics on the other hand. Successful measurements of the electron emission spectra ensure a deeper understanding of the ion induced kinetic electron emission process, with particular emphasis on the effect of the projectile cluster size to the yield as well as to emission statistics. The results allow a quantitative comparison to computer simulations performed for silver atoms and clusters impinging onto a silver surface.

Analysis of LAC Observations of Clusters of Galaxies and Supernova Remnants

NASA Technical Reports Server (NTRS)

Hughes, J.

1996-01-01

The following publications are included and serve as the final report: The X-ray Spectrum of Abell 665; Clusters of Galaxies; Ginga Observation of an Oxygen-rich Supernova Remnant; Ginga Observations of the Coma Cluster and Studies of the Spatial Distribution of Iron; A Measurement of the Hubble Constant from the X-ray Properties and the Sunyaev-Zel'dovich Effect of Abell 2218; Non-polytropic Model for the Coma Cluster; and Abundance Gradients in Cooling Flow Clusters: Ginga LAC (Large Area Counter) and Einstein SSS (Solid State Spectrometer) Spectra of A496, A1795, A2142, and A2199.

The energy landscape of glassy dynamics on the amorphous hafnium diboride surface

NASA Astrophysics Data System (ADS)

Nguyen, Duc; Mallek, Justin; Cloud, Andrew N.; Abelson, John R.; Girolami, Gregory S.; Lyding, Joseph; Gruebele, Martin

2014-11-01

Direct visualization of the dynamics of structural glasses and amorphous solids on the sub-nanometer scale provides rich information unavailable from bulk or conventional single molecule techniques. We study the surface of hafnium diboride, a conductive ultrahigh temperature ceramic material that can be grown in amorphous films. Our scanning tunneling movies have a second-to-hour dynamic range and single-point current measurements extend that to the millisecond-to-minute time scale. On the a-HfB2 glass surface, two-state hopping of 1-2 nm diameter cooperatively rearranging regions or "clusters" occurs from sub-milliseconds to hours. We characterize individual clusters in detail through high-resolution (<0.5 nm) imaging, scanning tunneling spectroscopy and voltage modulation, ruling out individual atoms, diffusing adsorbates, or pinned charges as the origin of the observed two-state hopping. Smaller clusters are more likely to hop, larger ones are more likely to be immobile. HfB2 has a very high bulk glass transition temperature Tg, and we observe no three-state hopping or sequential two-state hopping previously seen on lower Tg glass surfaces. The electronic density of states of clusters does not change when they hop up or down, allowing us to calibrate an accurate relative z-axis scale. By directly measuring and histogramming single cluster vertical displacements, we can reconstruct the local free energy landscape of individual clusters, complete with activation barrier height, a reaction coordinate in nanometers, and the shape of the free energy landscape basins between which hopping occurs. The experimental images are consistent with the compact shape of α-relaxors predicted by random first order transition theory, whereas the rapid hopping rate, even taking less confined motion at the surface into account, is consistent with β-relaxations. We make a proposal of how "mixed" features can show up in surface dynamics of glasses.

Characterization of Listeria monocytogenes isolated from a fresh mixed sausage processing line in Pelotas-RS by PFGE

PubMed Central

von Laer, Ana Eucares; de Lima, Andréia Saldanha; Trindade, Paula dos Santos; Andriguetto, Cristiano; Destro, Maria Teresa; da Silva, Wladimir Padilha

2009-01-01

Listeria monocytogenes is a bacterium capable to adhere to the surfaces of equipment and utensils and subsequently form biofilms. It can to persist in the food processing environmental for extended periods of time being able to contaminate the final product. The aim of this study was to trace the contamination route of L. monocytogenes on a fresh mixed sausage processing line, from raw material to the final product. The isolates obtained were characterized by serotyping and molecular typing by pulsed-field gel electrophoresis (PFGE) using the restriction enzymes ApaI and AscI. L. monocytogenes was detected in 25% of the samples. The samples of raw material were not contaminated, however, the microorganism was detected in 21% of the environmental samples (food contact and non-food contact), 20.8% of the equipments, 20% of the food worker’s hands, 40% of the mass ready to packaging and in all the final products samples, demonstrating that the contamination of final product occurred during the processing and the importance of cross contamination. PFGE yielded 22 pulsotypes wich formed 7 clusters, and serotyping yielded 3 serotypes and 1 serogroup, however, the presence of serotypes 4b and 1/2b in the final product is of great concern for public health. The tracing of contamination showed that some strains are adapted and persisted in the processing environment in this industry. PMID:24031402

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

Not Available

The following are reported: theoretical calculations (configuration interaction, relativistic effective core potentials, polyatomics, CASSCF); proposed theoretical studies (clusters of Cu, Ag, Au, Ni, Pt, Pd, Rh, Ir, Os, Ru; transition metal cluster ions; transition metal carbide clusters; bimetallic mixed transition metal clusters); reactivity studies on transition metal clusters (reactivity with H{sub 2}, C{sub 2}H{sub 4}, hydrocarbons; NO and CO chemisorption on surfaces). Computer facilities and codes to be used, are described. 192 refs, 13 figs.

Periorbital melasma: Hierarchical cluster analysis of clinical features in Asian patients.

PubMed

Jung, Y S; Bae, J M; Kim, B J; Kang, J-S; Cho, S B

2017-11-01

Studies have shown melasma lesions to be distributed across the face in centrofacial, malar, and mandibular patterns. Meanwhile, however, melasma lesions of the periorbital area have yet to be thoroughly described. We analyzed normal and ultraviolet light-exposed photographs of patients with melasma. The periorbital melasma lesions were measured according to anatomical reference points and a hierarchical cluster analysis was performed. The periorbital melasma lesions showed clinical features of fine and homogenous melasma pigmentation, involving both the upper and lower eyelids that extended to other anatomical sites with a darker and coarser appearance. The hierarchical cluster analysis indicated that patients with periorbital melasma can be categorized into two clusters according to the surface anatomy of the face. Significant differences between cluster 1 and cluster 2 were found in lateral distance and inferolateral distance, but not in medial distance and superior distance. Comparing the two clusters, patients in cluster 2 were found to be significantly older and more commonly accompanied by melasma lesions of the temple and medial cheek. Our hierarchical cluster analysis of periorbital melasma lesions demonstrated that Asian patients with periorbital melasma can be categorized into two clusters according to the surface anatomy of the face. © 2017 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

Adsorption of organic molecules may explain growth of newly nucleated clusters and new particle formation

NASA Astrophysics Data System (ADS)

Wang, Jian; Wexler, Anthony S.

2013-05-01

New particle formation consists of formation of thermodynamically stable clusters from trace gas molecules (homogeneous nucleation) followed by growth of these clusters to a detectable size. Because of the large coagulation rate of clusters smaller than 3 nm with the preexisting aerosol population, for new particle formation to take place, these clusters need to grow sufficiently fast to escape removal by coagulation. Previous studies have indicated that condensation of low-volatility organic vapor may play an important role in the initial growth of the clusters. However, due to the relatively high vapor pressure and partial molar volume of even highly oxidized organic compounds, the strong Kelvin effect may prevent typical ambient organics from condensing on these small clusters. Earlier studies did not consider that adsorption of organic molecules on the cluster surface, due to the intermolecular forces between the organic molecule and cluster, may occur and substantially alter the growth process under sub-saturated conditions. Using the Brunauer-Emmett-Teller (BET) isotherm, we show that the adsorption of organic molecules onto the surface of clusters may significantly reduce the saturation ratio required for condensation of organics to occur, and therefore may provide a physico-chemical explanation for the enhanced initial growth by condensation of organics despite the strong Kelvin effect.

Evidence that Clouds of keV Hydrogen Ion Clusters Bounce Elastically from a Solid Surface

NASA Technical Reports Server (NTRS)

Lewis, R. A.; Martin, James J.; Chakrabarti, Suman; Rodgers, Stephen L. (Technical Monitor)

2002-01-01

The behavior of hydrogen ion clusters is tested by an inject/hold/extract technique in a Penning-Malmberg trap. The timing pattern of the extraction signals is consistent with the clusters bouncing elastically from a detector several times. The ion clusters behave more like an elastic fluid than a beam of ions.

Personality characteristics and trait clusters in final stage astronaut selection.

PubMed

Musson, David M; Sandal, Gro M; Helmreich, Robert L

2004-04-01

This paper presents personality testing data from final stage applicants to the NASA astronaut program. Questions addressed include whether personality predicted final selection into the astronaut corps, whether women and men demonstrated typical gender differences in personality, and whether three characteristic clusters found in other high performance populations replicated in this group. Between 1989 and 1995, 259 final stage astronauts completed the Personal Characteristic Inventory (PCI) which assesses personality characteristics related to the broad traits of Instrumentality and Expressivity. In addition, 147 of these individuals also completed an abbreviated version of the NEO Five Factor Inventory (NEO-FFI) which assesses the "Big Five" traits of Neuroticism, Extraversion, Openness, Agreeableness, And Conscientiousness. Three previously identified trait clusters (Right, Wrong, and No Stuff) were found to replicate in this population. No differences were found on the PCI or on the modified NEO-FFI between applicants who were chosen to become astronauts (n = 63) and those who were not (n = 196). Men scored higher than women on competitiveness, but lower on expressivity and achievement strivings. These analyses suggest that the "Right Stuff," "Wrong Stuff" and "No Stuff" clusters originally described in airline pilots and other high performance groups also exist within this population. Consistent with findings from other high performance populations, men and women tend to differ to a lesser extent than found in the general population, particularly on traits related to achievement motivation. Personality trait testing did not predict which applicants were most likely to be accepted into the astronaut corps.

In Vitro Characterization of the Two-Stage Non-Classical Reassembly Pathway of S-Layers

PubMed Central

Breitwieser, Andreas; Iturri, Jagoba; Toca-Herrera, Jose-Luis; Sleytr, Uwe B.; Pum, Dietmar

2017-01-01

The recombinant bacterial surface layer (S-layer) protein rSbpA of Lysinibacillus sphaericus CCM 2177 is an ideal model system to study non-classical nucleation and growth of protein crystals at surfaces since the recrystallization process may be separated into two distinct steps: (i) adsorption of S-layer protein monomers on silicon surfaces is completed within 5 min and the amount of bound S-layer protein sufficient for the subsequent formation of a closed crystalline monolayer; (ii) the recrystallization process is triggered—after washing away the unbound S-layer protein—by the addition of a CaCl2 containing buffer solution, and completed after approximately 2 h. The entire self-assembly process including the formation of amorphous clusters, the subsequent transformation into crystalline monomolecular arrays, and finally crystal growth into extended lattices was investigated by quartz crystal microbalance with dissipation (QCM-D) and atomic force microscopy (AFM). Moreover, contact angle measurements showed that the surface properties of S-layers change from hydrophilic to hydrophobic as the crystallization proceeds. This two-step approach is new in basic and application driven S-layer research and, most likely, will have advantages for functionalizing surfaces (e.g., by spray-coating) with tailor-made biological sensing layers. PMID:28216572

Adsorption of metal-phthalocyanine molecules onto the Si(111) surface passivated by δ doping: Ab initio calculations

NASA Astrophysics Data System (ADS)

Veiga, R. G. A.; Miwa, R. H.; McLean, A. B.

2016-03-01

We report first-principles calculations of the energetic stability and electronic properties of metal-phthalocyanine (MPc) molecules (M = Cr, Mn, Fe, Co, Ni, Cu, and Zn) adsorbed on the δ -doped Si(111)-B (√{3 }×√{3 }) reconstructed surface. (i) It can be seen that CrPc, MnPc, FePc, and CoPc are chemically anchored to the topmost Si atom. (ii) Contrastingly, the binding of the NiPc, CuPc, and ZnPc molecules to the Si (111 ) -B (√{3 }×√{3 }) surface is exclusively ruled by van der Waals interactions, the main implication being that these molecules may diffuse and rearrange to form clusters and/or self-organized structures on this surface. The electronic structure calculations reveal that in point (i), owing to the formation of the metal-Si covalent bond, the net magnetic moment of the molecule is quenched by 1 μB , remaining unchanged in point (ii). In particular, the magnetic moment of CuPc (1 μB ) is preserved after adsorption. Finally, we verify that the formation of ZnPc, CuPc, and NiPc molecular (self-assembled) arrangements on the Si(111)-B (√{3 }×√{3 } ) surface is energetically favorable, in good agreement with recent experimental findings.

The formation and evolution of M33 as revealed by its star clusters

NASA Astrophysics Data System (ADS)

San Roman, Izaskun

2012-03-01

Numerical simulations based on the Lambda-Cold Dark Matter (Λ-CDM) model predict a scenario consistent with observational evidence in terms of the build-up of Milky Way-like halos. Under this scenario, large disk galaxies derive from the merger and accretion of many smaller subsystems. However, it is less clear how low-mass spiral galaxies fit into this picture. The best way to answer this question is to study the nearest example of a dwarf spiral galaxy, M33. We will use star clusters to understand the structure, kinematics and stellar populations of this galaxy. Star clusters provide a unique and powerful tool for studying the star formation histories of galaxies. In particular, the ages and metallicities of star clusters bear the imprint of the galaxy formation process. We have made use of the star clusters to uncover the formation and evolution of M33. In this dissertation, we have carried out a comprehensive study of the M33 star cluster system, including deep photometry as well as high signal-to-noise spectroscopy. In order to mitigate the significant incompleteness presents in previous catalogs, we have conducted ground-based and space-based photometric surveys of M33 star clusters. Using archival images, we have analyzed 12 fields using the Advanced Camera for Surveys Wide Field Channel onboard the Hubble Space Telescope (ACS/HST) along the major axis of the galaxy. We present integrated photometry and color-magnitude diagrams for 161 star clusters in M33, of which 115 were previously uncataloged. This survey extends the depth of the existing M33 cluster catalogs by ˜ 1 mag. We have expanded our search through a photometric survey in a 1° x 1° area centered on M33 using the MegaCam camera on the 3.6m Canada-France-Hawaii Telescope (CFHT). In this work we discuss the photometric properties of the sample, including color-color diagrams of 599 new candidate stellar clusters, and 204 confirmed clusters. Comparisons with models of simple stellar populations suggest a large range of ages some as old as ˜ 10 Gyr. In addition, we find in the color-color diagrams a significant population of very young clusters (< 10 Myr) possessing nebular emission. Analysis of the radial density distribution suggests that the cluster system of M33 has suffered from significant depletion, possibly due to interactions with M31. To further understand the properties of M33 star clusters, we have carried out a morphological study 161 star clusters in M33 using ACS/HST images. We have obtained, for the first time, ellipticities, position angles, and surface brightness profiles of a statistically significant number of clusters. Ellipticities show that, on average, M33 clusters are more flattened than those of the Milky Way and M31, and more similar to clusters in the Small Magellanic Cloud. The ellipticities do not show any correlation with age or mass, suggesting that rotation is not the main cause of elongation in the M33 clusters. The position angles of the clusters show a bimodality with a strong peak perpendicular to the position angle of the galaxy. These results support the notion that tidal forces are the reason for the cluster flattening. We have fit analytical models to the surface brightness profiles, and derived structural parameters. The overall analysis shows several differences between the structural properties of the M33 cluster system and cluster systems in nearby galaxies. Finally, we have performed a spectroscopic study of star clusters in the above mentioned catalog. We present high-precision velocity measures of 45 star clusters, based on observations from the 10.4m Gran Telescopio Canarias (GTC) using OSIRIS and 4.2m William Herschel Telescope (WHT) using WYFFOS. All the clusters have been previously confirmed using HST imaging, and ages and integrated photometry are known. The velocity of the clusters with respect to local disk motion increases with age for young and intermediate clusters. The mean dispersion velocity for the intermediate age clusters in our sample is significantly larger than in previous studies. Analysis of these velocities along the major axis of the galaxy show no net rotation of the intermediate age subsample. The small number of old clusters in our sample does not allow for any conclusive evidence in that age division.

Cosmology from galaxy clusters as observed by Planck

NASA Astrophysics Data System (ADS)

Pierpaoli, Elena

We propose to use current all-sky data on galaxy clusters in the radio/infrared bands in order to constrain cosmology. This will be achieved performing parameter estimation with number counts and power spectra for galaxy clusters detected by Planck through their Sunyaev—Zeldovich signature. The ultimate goal of this proposal is to use clusters as tracers of matter density in order to provide information about fundamental properties of our Universe, such as the law of gravity on large scale, early Universe phenomena, structure formation and the nature of dark matter and dark energy. We will leverage on the availability of a larger and deeper cluster catalog from the latest Planck data release in order to include, for the first time, the cluster power spectrum in the cosmological parameter determination analysis. Furthermore, we will extend clusters' analysis to cosmological models not yet investigated by the Planck collaboration. These aims require a diverse set of activities, ranging from the characterization of the clusters' selection function, the choice of the cosmological cluster sample to be used for parameter estimation, the construction of mock samples in the various cosmological models with correct correlation properties in order to produce reliable selection functions and noise covariance matrices, and finally the construction of the appropriate likelihood for number counts and power spectra. We plan to make the final code available to the community and compatible with the most widely used cosmological parameter estimation code. This research makes use of data from the NASA satellites Planck and, less directly, Chandra, in order to constrain cosmology; and therefore perfectly fits the NASA objectives and the specifications of this solicitation.

Improved Cluster Method Applied to the InSAR data of the 2007 Piton de la Fournaise eruption

NASA Astrophysics Data System (ADS)

Cayol, V.; Augier, A.; Froger, J. L.; Menassian, S.

2016-12-01

Interpretation of surface displacement induced by reservoirs, whether magmatic, hydrothermal or gaseous, can be done at reduced numerical cost and with little a priori knowledge using cluster methods, where reservoirs are represented by point sources embedded in an elastic half-space. Most of the time, the solution representing the best trade-off between the data fit and the model smoothness (L-curve criterion) is chosen. This study relies on synthetic tests to improve cluster methods in several ways. Firstly, to solve problems involving steep topographies, we construct unit sources numerically. Secondly, we show that the L-curve criterion leads to several plausible solutions where the most realistic are not necessarily the best fitting. We determine that the cross-validation method, with data geographically grouped, is a more reliable way to determine the solution. Thirdly, we propose a new method, based on source ranking according to their contribution and minimization of the Akaike information criteria, to retrieve reservoirs' geometry more accurately and to better reflect information contained in the data. We show that the solution is robust in the presence of correlated noise and that reservoir complexity that can be retrieved decreases with increasing noise. We also show that it is inappropriate to use cluster methods for pressurized fractures. Finally, the method is applied to the summit deflation recorded by InSAR after the caldera collapse which occurred at Piton de la Fournaise in April 2007. Comparison with other data indicate that the deflation is probably related to poro-elastic compaction and fluid flow subsequent to the crater collapse.

Decay of Plutonium isotopes via spontaneous and heavy-ion induced fission paths

NASA Astrophysics Data System (ADS)

Sharma, Kanishka; Sawhney, Gudveen; Sharma, Manoj K.; Gupta, Raj K.

2018-04-01

Based on the collective clusterization approach, we have extended our earlier study on α-decay, exotic cluster-decay, and heavy particle radioactivity, to the phenomenon of spontaneous fission (SF) in the ground-state (g.s.) decays of even mass 234-246Pu parents. The calculations for the SF half-lives of these Pu-isotopes have been made within the framework of preformed cluster model (PCM), both for spherical as well as β2-deformed choices of shapes, and a comparison is made with the relevant available experimental data, which prefer spherical shapes. The importance of the orientation degree of freedom (hot compact or cold elongated configurations) is also explored. Next, in order to look for the exclusive role of heavy-ion induced fission, the dynamics of 6He + 238U reaction forming 244Pu* is studied over the center of mass energy range of E c . m . = 15.0- 28.8MeV, using the dynamical cluster-decay model (DCM), an extension of the PCM with temperature T- and angular momentum ℓ-effects included. The β2-deformed fragments of 244Pu* in the mass range A2 = 106- 113 (plus their complementary heavy fragments), corresponding to asymmetric fission peaks, are found contributing towards the fission cross-section. Finally, the potential energy surfaces and barrier modification effects are presented for the relative comparison of spontaneous and the heavy-ion induced fission processes. Both are found to behave similar with respect to the probable emission of fragments and hence point out to the shell closure property of the decay fragments.

Infant Discrimination of a Morphologically Relevant Word-Final Contrast

ERIC Educational Resources Information Center

Fais, Laurel; Kajikawa, Sachiyo; Amano, Shigeaki; Werker, Janet F.

2009-01-01

Six-, 12-, and 18-month-old English-hearing infants were tested on their ability to discriminate nonword forms ending in the final stop consonants /k/ and /t/ from their counterparts with final /s/ added, resulting in final clusters /ks/ and /ts/, in a habituation-dishabituation, looking time paradigm. Infants at all 3 ages demonstrated an ability…

Partially oxidized iridium clusters within dendrimers: size-controlled synthesis and selective hydrogenation of 2-nitrobenzaldehyde

NASA Astrophysics Data System (ADS)

Higaki, Tatsuya; Kitazawa, Hirokazu; Yamazoe, Seiji; Tsukuda, Tatsuya

2016-06-01

Iridium clusters nominally composed of 15, 30 or 60 atoms were size-selectively synthesized within OH-terminated poly(amidoamine) dendrimers of generation 6. Spectroscopic characterization revealed that the Ir clusters were partially oxidized. All the Ir clusters efficiently converted 2-nitrobenzaldehyde to anthranil and 2-aminobenzaldehyde under atmospheric hydrogen at room temperature in toluene via selective hydrogenation of the NO2 group. The selectivity toward 2-aminobenzaldehyde over anthranil was improved with the reduction of the cluster size. The improved selectivity is ascribed to more efficient reduction than intramolecular heterocyclization of a hydroxylamine intermediate on smaller clusters that have a higher Ir(0)-phase population on the surface.Iridium clusters nominally composed of 15, 30 or 60 atoms were size-selectively synthesized within OH-terminated poly(amidoamine) dendrimers of generation 6. Spectroscopic characterization revealed that the Ir clusters were partially oxidized. All the Ir clusters efficiently converted 2-nitrobenzaldehyde to anthranil and 2-aminobenzaldehyde under atmospheric hydrogen at room temperature in toluene via selective hydrogenation of the NO2 group. The selectivity toward 2-aminobenzaldehyde over anthranil was improved with the reduction of the cluster size. The improved selectivity is ascribed to more efficient reduction than intramolecular heterocyclization of a hydroxylamine intermediate on smaller clusters that have a higher Ir(0)-phase population on the surface. Electronic supplementary information (ESI) available. See DOI: 10.1039/c6nr01460g

Positronic probe of vacancy defects on surfaces of Au nanoparticles embedded in MgO

NASA Astrophysics Data System (ADS)

Xu, Jun; Moxom, J.; Somieski, B.; White, C. W.; Mills, A. P., Jr.; Suzuki, R.; Ishibashi, S.

2001-09-01

Clusters of four atomic vacancies were found in Au nanoparticle-embedded MgO by positron lifetime spectroscopy [Phys. Rev. Lett. 83, 4586 (1999)]. These clusters were also suggested to locate at the surface of Au nanoparticles by one-detector measurements of Doppler broadening of annihilation radiation. In this work we provide evidence, using two-detector coincidence experiments of Doppler broadening (2D-DBAR), to clarify that these vacancy clusters reside on the surfaces of Au nanoparticles. This work also demonstrates a method for identifying defects at nanomaterials interfaces: a combination of both positron lifetime spectroscopy, which tells the type of the defects, and 2D-DBAR measurements, which reveals chemical environment of the defects.

Correlation study of sodium-atom chemisorption on the GaAs(110) surface

NASA Astrophysics Data System (ADS)

Song, K. M.; Khan, D. C.; Ray, A. K.

1994-01-01

Different possible adsorption sites of sodium atoms on a gallium arsenide surface have been investigated using ab initio self-consistent unrestricted Hartree-Fock total-energy cluster calculations with Hay-Wadt effective core potentials. The effects of electron correlation have been included by invoking the concepts of many-body perturbation theory and are found to be highly significant. We find that the Na-atom adsorption at a site modeled with an NaGa5As4H12 cluster is most favored energetically followed by Na adsorption at the site modeled with the NaGa4As5H12 cluster. The effects of charge transfer from Na to the GaAs surface as also possibilities of metallization are also analyzed and discussed.

Elastic K-means using posterior probability.

PubMed

Zheng, Aihua; Jiang, Bo; Li, Yan; Zhang, Xuehan; Ding, Chris

2017-01-01

The widely used K-means clustering is a hard clustering algorithm. Here we propose a Elastic K-means clustering model (EKM) using posterior probability with soft capability where each data point can belong to multiple clusters fractionally and show the benefit of proposed Elastic K-means. Furthermore, in many applications, besides vector attributes information, pairwise relations (graph information) are also available. Thus we integrate EKM with Normalized Cut graph clustering into a single clustering formulation. Finally, we provide several useful matrix inequalities which are useful for matrix formulations of learning models. Based on these results, we prove the correctness and the convergence of EKM algorithms. Experimental results on six benchmark datasets demonstrate the effectiveness of proposed EKM and its integrated model.

Regulation of Kv2.1 K+ conductance by cell surface channel density

PubMed Central

Fox, Philip D.; Loftus, Rob J.; Tamkun, Michael M.

2013-01-01

The Kv2.1 voltage-gated K+ channel is found both freely diffusing over the plasma membrane and concentrated in micron-sized clusters localized to the soma, proximal dendrites and axon initial segment of hippocampal neurons. In transfected HEK cells, Kv2.1 channels within cluster microdomains are non-conducting. Using TIRF microscopy the number of GFP-tagged Kv2.1 channels on the HEK cell surface was compared to K+ channel conductance measured by whole-cell voltage-clamp of the same cell. This approach indicated that as channel density increases non-clustered channels cease conducting. At the highest density observed, only 4% of all channels were conducting. Mutant Kv2.1 channels that fail to cluster also possessed the non-conducting state with 17% conducting K+ at higher surface densities. The non-conducting state was specific to Kv2.1 as Kv1.4 was always conducting regardless of the cell-surface expression level. Anti-Kv2.1 immuno-fluorescence intensity, standardized to Kv2.1 surface density in transfected HEK cells, was used to determine the expression levels of endogenous Kv2.1 in cultured rat hippocampal neurons. Endogenous Kv2.1 levels were compared to the number of conducting channels determined by whole-cell voltage clamp. Only 13 and 27% of the endogenous Kv2.1 was conducting in neurons cultured for 14 and 20 days, respectively. Together these data indicate that the non-conducting state depends primarily on surface density as opposed to cluster location and that this non-conducting state also exists for native Kv2.1 found in cultured hippocampal neurons. This excess of Kv2.1 protein relative to K+ conductance further supports a non-conducting role for Kv2.1 in excitable tissues. PMID:23325261

Boundaries Control Collective Dynamics of Inertial Self-Propelled Robots.

PubMed

Deblais, A; Barois, T; Guerin, T; Delville, P H; Vaudaine, R; Lintuvuori, J S; Boudet, J F; Baret, J C; Kellay, H

2018-05-04

Simple ingredients, such as well-defined interactions and couplings for the velocity and orientation of self-propelled objects, are sufficient to produce complex collective behavior in assemblies of such entities. Here, we use assemblies of rodlike robots made motile through self-vibration. When confined in circular arenas, dilute assemblies of these rods act as a gas. Increasing the surface fraction leads to a collective behavior near the boundaries: polar clusters emerge while, in the bulk, gaslike behavior is retained. The coexistence between a gas and surface clusters is a direct consequence of inertial effects as shown by our simulations. A theoretical model, based on surface mediated transport accounts for this coexistence and illustrates the exact role of the boundaries. Our study paves the way towards the control of collective behavior: By using deformable but free to move arenas, we demonstrate that the surface induced clusters can lead to directed motion, while the topology of the surface states can be controlled by biasing the motility of the particles.

Boundaries Control Collective Dynamics of Inertial Self-Propelled Robots

NASA Astrophysics Data System (ADS)

Deblais, A.; Barois, T.; Guerin, T.; Delville, P. H.; Vaudaine, R.; Lintuvuori, J. S.; Boudet, J. F.; Baret, J. C.; Kellay, H.

2018-05-01

Simple ingredients, such as well-defined interactions and couplings for the velocity and orientation of self-propelled objects, are sufficient to produce complex collective behavior in assemblies of such entities. Here, we use assemblies of rodlike robots made motile through self-vibration. When confined in circular arenas, dilute assemblies of these rods act as a gas. Increasing the surface fraction leads to a collective behavior near the boundaries: polar clusters emerge while, in the bulk, gaslike behavior is retained. The coexistence between a gas and surface clusters is a direct consequence of inertial effects as shown by our simulations. A theoretical model, based on surface mediated transport accounts for this coexistence and illustrates the exact role of the boundaries. Our study paves the way towards the control of collective behavior: By using deformable but free to move arenas, we demonstrate that the surface induced clusters can lead to directed motion, while the topology of the surface states can be controlled by biasing the motility of the particles.

Measuring spatially varying, multispectral, ultraviolet bidirectional reflectance distribution function with an imaging spectrometer

NASA Astrophysics Data System (ADS)

Li, Hongsong; Lyu, Hang; Liao, Ningfang; Wu, Wenmin

2016-12-01

The bidirectional reflectance distribution function (BRDF) data in the ultraviolet (UV) band are valuable for many applications including cultural heritage, material analysis, surface characterization, and trace detection. We present a BRDF measurement instrument working in the near- and middle-UV spectral range. The instrument includes a collimated UV light source, a rotation stage, a UV imaging spectrometer, and a control computer. The data captured by the proposed instrument describe spatial, spectral, and angular variations of the light scattering from a sample surface. Such a multidimensional dataset of an example sample is captured by the proposed instrument and analyzed by a k-mean clustering algorithm to separate surface regions with same material but different surface roughnesses. The clustering results show that the angular dimension of the dataset can be exploited for surface roughness characterization. The two clustered BRDFs are fitted to a theoretical BRDF model. The fitting results show good agreement between the measurement data and the theoretical model.

Surface EMG decomposition based on K-means clustering and convolution kernel compensation.

PubMed

Ning, Yong; Zhu, Xiangjun; Zhu, Shanan; Zhang, Yingchun

2015-03-01

A new approach has been developed by combining the K-mean clustering (KMC) method and a modified convolution kernel compensation (CKC) method for multichannel surface electromyogram (EMG) decomposition. The KMC method was first utilized to cluster vectors of observations at different time instants and then estimate the initial innervation pulse train (IPT). The CKC method, modified with a novel multistep iterative process, was conducted to update the estimated IPT. The performance of the proposed K-means clustering-Modified CKC (KmCKC) approach was evaluated by reconstructing IPTs from both simulated and experimental surface EMG signals. The KmCKC approach successfully reconstructed all 10 IPTs from the simulated surface EMG signals with true positive rates (TPR) of over 90% with a low signal-to-noise ratio (SNR) of -10 dB. More than 10 motor units were also successfully extracted from the 64-channel experimental surface EMG signals of the first dorsal interosseous (FDI) muscles when a contraction force was held at 8 N by using the KmCKC approach. A "two-source" test was further conducted with 64-channel surface EMG signals. The high percentage of common MUs and common pulses (over 92% at all force levels) between the IPTs reconstructed from the two independent groups of surface EMG signals demonstrates the reliability and capability of the proposed KmCKC approach in multichannel surface EMG decomposition. Results from both simulated and experimental data are consistent and confirm that the proposed KmCKC approach can successfully reconstruct IPTs with high accuracy at different levels of contraction.

Surface induced selective deposition of Dysprosium Polyoxometalate on HOPG surface studied by STM and STS

NASA Astrophysics Data System (ADS)

Costa Milan, David; Pinilla Cienfuegos, Elena; Cardona Serra, Salvador; Coronado Miralles, Eugenio; Untiedt Lecuona, Carlos

2013-03-01

Scanning Tunneling Microscope (STM) and scanning Tunnelling spectroscopy (STS) techniques have been used to study the Preyssler type Polyoxometalate K12[DyP5W30O110] molecules deposited on Highly Oriented Pyrolytic Graphite surface (HOPG). Chainlike arrangements of clusters containing two or three molecules, as well as different cluster sizes are observed. As many structural artifacts are present on the graphite surface, like Moiré patterns, that could look like the molecular deposits, we have studied their STS and size to ensure the presence of the POM molecules on the surface. This article shows the possibility of addressing POMs on a flat surface to obtain their electronic properties through STS.

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

Ben-Naim, Eli; Krapivsky, Paul

Here we generalize the ordinary aggregation process to allow for choice. In ordinary aggregation, two random clusters merge and form a larger aggregate. In our implementation of choice, a target cluster and two candidate clusters are randomly selected and the target cluster merges with the larger of the two candidate clusters.We study the long-time asymptotic behavior and find that as in ordinary aggregation, the size density adheres to the standard scaling form. However, aggregation with choice exhibits a number of different features. First, the density of the smallest clusters exhibits anomalous scaling. Second, both the small-size and the large-size tailsmore » of the density are overpopulated, at the expense of the density of moderate-size clusters. Finally, we also study the complementary case where the smaller candidate cluster participates in the aggregation process and find an abundance of moderate clusters at the expense of small and large clusters. Additionally, we investigate aggregation processes with choice among multiple candidate clusters and a symmetric implementation where the choice is between two pairs of clusters.« less

Peculiarities in velocity dispersion and surface density profiles of star clusters

NASA Astrophysics Data System (ADS)

Küpper, Andreas H. W.; Kroupa, Pavel; Baumgardt, Holger; Heggie, Douglas C.

2010-10-01

Based on our recent work on tidal tails of star clusters we investigate star clusters of a few 104Msolar by means of velocity dispersion profiles and surface density profiles. We use a comprehensive set of N-body computations of star clusters on various orbits within a realistic tidal field to study the evolution of these profiles with time, and ongoing cluster dissolution. From the velocity dispersion profiles we find that the population of potential escapers, i.e. energetically unbound stars inside the Jacobi radius, dominates clusters at radii above about 50 per cent of the Jacobi radius. Beyond 70 per cent of the Jacobi radius nearly all stars are energetically unbound. The velocity dispersion therefore significantly deviates from the predictions of simple equilibrium models in this regime. We furthermore argue that for this reason this part of a cluster cannot be used to detect a dark matter halo or deviations from the Newtonian gravity. By fitting templates to about 104 computed surface density profiles we estimate the accuracy which can be achieved in reconstructing the Jacobi radius of a cluster in this way. We find that the template of King works well for extended clusters on nearly circular orbits, but shows significant flaws in the case of eccentric cluster orbits. This we fix by extending this template with three more free parameters. Our template can reconstruct the tidal radius over all fitted ranges with an accuracy of about 10 per cent, and is especially useful in the case of cluster data with a wide radial coverage and for clusters showing significant extra-tidal stellar populations. No other template that we have tried can yield comparable results over this range of cluster conditions. All templates fail to reconstruct tidal parameters of concentrated clusters, however. Moreover, we find that the bulk of a cluster adjusts to the mean tidal field which it experiences and not to the tidal field at perigalacticon as has often been assumed in other investigations, i.e. a fitted tidal radius is a cluster's time average mean tidal radius and not its perigalactic one. Furthermore, we study the tidal debris in the vicinity of the clusters and find it to be well represented by a power law with a slope of -4 to -5. This steep slope we ascribe to the epicyclic motion of escaped stars in the tidal tails. Star clusters close to apogalacticon show a significantly shallower slope of up to -1, however. We suggest that clusters at apogalacticon can be identified by measuring this slope.

Molecular dynamics simulations of the surface tension and structure of salt solutions and clusters.

PubMed

Sun, Lu; Li, Xin; Hede, Thomas; Tu, Yaoquan; Leck, Caroline; Ågren, Hans

2012-03-15

Sodium halides, which are abundant in sea salt aerosols, affect the optical properties of aerosols and are active in heterogeneous reactions that cause ozone depletion and acid rain problems. Interfacial properties, including surface tension and halide anion distributions, are crucial issues in the study of the aerosols. We present results from molecular dynamics simulations of water solutions and clusters containing sodium halides with the interatomic interactions described by a conventional force field. The simulations reproduce experimental observations that sodium halides increase the surface tension with respect to pure water and that iodide anions reach the outermost layer of water clusters or solutions. It is found that the van der Waals interactions have an impact on the distribution of the halide anions and that a conventional force field with optimized parameters can model the surface tension of the salt solutions with reasonable accuracy. © 2012 American Chemical Society

Bulk tank milk prevalence and production losses, spatial analysis, and predictive risk mapping of Ostertagia ostertagi infections in Mexican cattle herds.

PubMed

Villa-Mancera, Abel; Pastelín-Rojas, César; Olivares-Pérez, Jaime; Córdova-Izquierdo, Alejandro; Reynoso-Palomar, Alejandro

2018-05-01

This study investigated the prevalence, production losses, spatial clustering, and predictive risk mapping in different climate zones in five states of Mexico. The bulk tank milk samples obtained between January and April 2015 were analyzed for antibodies against Ostertagia ostertagi using the Svanovir ELISA. A total of 1204 farm owners or managers answered the questionnaire. The overall herd prevalence and mean optical density ratio (ODR) of parasite were 61.96% and 0.55, respectively. Overall, the production loss was approximately 0.542 kg of milk per parasited cow per day (mean ODR = 0.92, 142 farms, 11.79%). The spatial disease cluster analysis using SatScan software indicated that two high-risk clusters were observed. In the multivariable analysis, three models were tested for potential association with the ELISA results supported by climatic, environmental, and management factors. The final logistic regression model based on both climatic/environmental and management variables included the factors rainfall, elevation, land surface temperature (LST) day, and parasite control program that were significantly associated with an increased risk of infection. Geostatistical kriging was applied to generate a risk map for the presence of parasite in dairy cattle herds in Mexico. The results indicate that climatic and meteorological factors had a higher potential impact on the spatial distribution of O. ostertagi than the management factors.

High β effects on cosmic ray streaming in galaxy clusters

NASA Astrophysics Data System (ADS)

Wiener, Joshua; Zweibel, Ellen G.; Oh, S. Peng

2018-01-01

Diffuse, extended radio emission in galaxy clusters, commonly referred to as radio haloes, indicate the presence of high energy cosmic ray (CR) electrons and cluster-wide magnetic fields. We can predict from theory the expected surface brightness of a radio halo, given magnetic field and CR density profiles. Previous studies have shown that the nature of CR transport can radically effect the expected radio halo emission from clusters (Wiener, Oh & Guo 2013). Reasonable levels of magnetohydrodynamic (MHD) wave damping can lead to significant CR streaming speeds. But a careful treatment of MHD waves in a high β plasma, as expected in cluster environments, reveals damping rates may be enhanced by a factor of β1/2. This leads to faster CR streaming and lower surface brightnesses than without this effect. In this work, we re-examine the simplified, 1D Coma cluster simulations (with radial magnetic fields) of Wiener et al. (2013) and discuss observable consequences of this high β damping. Future work is required to study this effect in more realistic simulations.

Static force fields simulations of reduced CeO2 (110) surface: Structure and adsorption of H2O molecule

NASA Astrophysics Data System (ADS)

Vives, Serge; Meunier, Cathy

2018-02-01

The CeO2(110) surface properties are largely involved in the catalysis, energy and biological phenomenon. The Static Force Fields simulations are able to describe large atomic systems surface even if no information on the electronic structure can be obtained. We employ those simulations to study the formation of the neutral 2 CeCe‧ VO•• cluster. We focus on seven different cluster configurations and find that the defect formation energy is the lower for the 1N-2N configurations. Two geometries are possible, as it is the case for the ab initio studies, the in plane and the more stable bridging one. We evidence the modifications of the surface energy and the Potential Energy Surface due to the presence of the 2 CeCe‧ VO•• defect. The physical adsorption of a water molecule is calculated and the geometry described for all the cluster configurations. The H2O molecule physisorption stabilizes the Ce(110) surface and the presence of the 2 CeCe‧ VO•• defect increases this effect.

Reaction Dynamics Following Ionization of Ammonia Dimer Adsorbed on Ice Surface.

PubMed

Tachikawa, Hiroto

2016-09-22

The ice surface provides an effective two-dimensional reaction field in interstellar space. However, how the ice surface affects the reaction mechanism is still unknown. In the present study, the reaction of an ammonia dimer cation adsorbed both on water ice and cluster surface was theoretically investigated using direct ab initio molecular dynamics (AIMD) combined with our own n-layered integrated molecular orbital and molecular mechanics (ONIOM) method, and the results were compared with reactions in the gas phase and on water clusters. A rapid proton transfer (PT) from NH3(+) to NH3 takes place after the ionization and the formation of intermediate complex NH2(NH4(+)) is found. The reaction rate of PT was significantly affected by the media connecting to the ammonia dimer. The time of PT was calculated to be 50 fs (in the gas phase), 38 fs (on ice), and 28-33 fs (on water clusters). The dissociation of NH2(NH4(+)) occurred on an ice surface. The reason behind the reaction acceleration on an ice surface is discussed.

Galaxy Clusters: A Novel Look at Diffuse Baryons Withstanding Dark Matter Gravity

NASA Astrophysics Data System (ADS)

Cavaliere, A.; Lapi, A.; Fusco-Femiano, R.

2009-06-01

In galaxy clusters, the equilibria of the intracluster plasma (ICP) and of the gravitationally dominant dark matter (DM) are governed by the hydrostatic equation and by the Jeans equation, respectively; in either case gravity is withstood by the corresponding, entropy-modulated pressure. Jeans, with the DM "entropy" set to K vprop r α and α ≈ 1.25-1.3 applying from groups to rich clusters, yields our radial α-profiles these, compared to the empirical Navarro-Frenk-White distribution, are flatter at the center and steeper in the outskirts as required by recent gravitational lensing data. In the ICP, on the other hand, the entropy run k(r) is mainly shaped by shocks, as steadily set by supersonic accretion of gas at the cluster boundary, and intermittently driven from the center by merging events or by active galactic nuclei (AGNs); the resulting equilibrium is described by the exact yet simple formalism constituting our ICP Supermodel. With two parameters, this accurately represents the runs of density n(r) and temperature T(r) as required by up-to-date X-ray data on surface brightness and spectroscopy for both cool core (CC) and non-cool core (NCC) clusters; the former are marked by a middle temperature peak, whose location is predicted from rich clusters to groups. The Supermodel inversely links the inner runs of n(r) and T(r), and highlights their central scaling with entropy nc vprop k -1 c and Tc vprop k 0.35 c , to yield radiative cooling times tc ≈ 0.3(kc /15 keV cm2)1.2 Gyr. We discuss the stability of the central values so focused: against radiative erosion of kc in the cool dense conditions of CC clusters, that triggers recurrent AGN activities resetting it back; or against energy inputs from AGNs and mergers whose effects are saturated by the hot central conditions of NCC clusters. From the Supermodel, we also derive as limiting cases the classic polytropic β-models, and the "mirror" model with T(r) vprop σ2(r) suitable for NCC and CC clusters, respectively; these limiting cases highlight how the ICP temperature T(r) strives to mirror the DM velocity dispersion σ2(r) away from energy and entropy injections. Finally, we discuss how the Supermodel connects information derived from X-ray and gravitational lensing observations.

Heteronuclear Metal Cluster Compounds Synthesis and Reactivity

DTIC Science & Technology

1990-08-10

important role in the formation of complexes with heteronuclear metal - metal bonds. Since this is our Final Report recent results are reported and...DTe FL’ Copy AFOSR-86-0125 Lfl X’ HETERONUCLEAR METAL CLUSTER COMPOUNDS00 SYNTHESIS AND REACTIVITY F. Gordon A. Stone, IDepartment of Inorganic...Security Classification) HETERONUCLEAR METAL CLUSTER COMPOUNDS: SYNTHESIS AND REACTIVITY 12. PERSONAL AUTHOR(S) F. GORDON A. STONE 13a. TYPE OF REPORT

AN INVESTIGATION AND DEVELOPMENT OF THE CLUSTER CONCEPT AS A PROGRAM IN VOCATIONAL EDUCATION AT THE SECONDARY SCHOOL LEVEL--FINAL REPORT, PHASE 1.

ERIC Educational Resources Information Center

MALEY, DONALD

THE INVESTIGATION AND DEVELOPMENT OF THE CLUSTER CONCEPT AS A PROGRAM IN VOCATIONAL EDUCATION AT THE SECONDARY SCHOOL LEVEL WERE REPORTED. THE "CLUSTER CONCEPT" PROGRAM IS AIMED AT THE DEVELOPMENT OF SKILLS AND UNDERSTANDINGS RELATED TO A NUMBER OF ALLIED FIELDS, AND WOULD PREPARE THE PERSON TO ENTER INTO A FAMILY OF OCCUPATIONS RATHER…

Skill and Working Memory.

DTIC Science & Technology

1982-04-30

clusters of rooms or areas. The fairly localized property of architectural patterns at the lowest level in the hierarchy is reminiscent of the localized...three digits. We have termed these clusters of groups "supergroups". Finally, when these supergroups became too large (more than 4 or 5 groups), SF...Supergroups -.> Clusters of Supergroups. Insert Figure 4 about here .... .... o.... In another study, run separately on SF and DD, after an hour’s

Understanding the interface of six-shell cuboctahedral and icosahedral palladium clusters on reduced graphene oxide: experimental and theoretical study.

PubMed

Gracia-Espino, Eduardo; Hu, Guangzhi; Shchukarev, Andrey; Wågberg, Thomas

2014-05-07

Studies on noble-metal-decorated carbon nanostructures are reported almost on a daily basis, but detailed studies on the nanoscale interactions for well-defined systems are very rare. Here we report a study of reduced graphene oxide (rGOx) homogeneously decorated with palladium (Pd) nanoclusters with well-defined shape and size (2.3 ± 0.3 nm). The rGOx was modified with benzyl mercaptan (BnSH) to improve the interaction with Pd clusters, and N,N-dimethylformamide was used as solvent and capping agent during the decoration process. The resulting Pd nanoparticles anchored to the rGOx-surface exhibit high crystallinity and are fully consistent with six-shell cuboctahedral and icosahedral clusters containing ~600 Pd atoms, where 45% of these are located at the surface. According to X-ray photoelectron spectroscopy analysis, the Pd clusters exhibit an oxidized surface forming a PdO(x) shell. Given the well-defined experimental system, as verified by electron microscopy data and theoretical simulations, we performed ab initio simulations using 10 functionalized graphenes (with vacancies or pyridine, amine, hydroxyl, carboxyl, or epoxy groups) to understand the adsorption process of BnSH, their further role in the Pd cluster formation, and the electronic properties of the graphene-nanoparticle hybrid system. Both the experimental and theoretical results suggest that Pd clusters interact with functionalized graphene by a sulfur bridge while the remaining Pd surface is oxidized. Our study is of significant importance for all work related to anchoring of nanoparticles on nanocarbon-based supports, which are used in a variety of applications.

A hybrid sales forecasting scheme by combining independent component analysis with K-means clustering and support vector regression.

PubMed

Lu, Chi-Jie; Chang, Chi-Chang

2014-01-01

Sales forecasting plays an important role in operating a business since it can be used to determine the required inventory level to meet consumer demand and avoid the problem of under/overstocking. Improving the accuracy of sales forecasting has become an important issue of operating a business. This study proposes a hybrid sales forecasting scheme by combining independent component analysis (ICA) with K-means clustering and support vector regression (SVR). The proposed scheme first uses the ICA to extract hidden information from the observed sales data. The extracted features are then applied to K-means algorithm for clustering the sales data into several disjoined clusters. Finally, the SVR forecasting models are applied to each group to generate final forecasting results. Experimental results from information technology (IT) product agent sales data reveal that the proposed sales forecasting scheme outperforms the three comparison models and hence provides an efficient alternative for sales forecasting.

A Hybrid Sales Forecasting Scheme by Combining Independent Component Analysis with K-Means Clustering and Support Vector Regression

PubMed Central

2014-01-01

Sales forecasting plays an important role in operating a business since it can be used to determine the required inventory level to meet consumer demand and avoid the problem of under/overstocking. Improving the accuracy of sales forecasting has become an important issue of operating a business. This study proposes a hybrid sales forecasting scheme by combining independent component analysis (ICA) with K-means clustering and support vector regression (SVR). The proposed scheme first uses the ICA to extract hidden information from the observed sales data. The extracted features are then applied to K-means algorithm for clustering the sales data into several disjoined clusters. Finally, the SVR forecasting models are applied to each group to generate final forecasting results. Experimental results from information technology (IT) product agent sales data reveal that the proposed sales forecasting scheme outperforms the three comparison models and hence provides an efficient alternative for sales forecasting. PMID:25045738

Photocatalytic reduction of CO2 with H2O to CH4 on Cu(I) supported TiO2 nanosheets with defective {001} facets.

PubMed

Zhu, Shuying; Liang, Shijing; Tong, Yuecong; An, Xiaohan; Long, Jinlin; Fu, Xianzhi; Wang, Xuxu

2015-04-21

Highly dispersed Cu2O clusters loaded on TiO2 nanosheets with dominant exposed {001} facets are prepared by a hydrothermal treatment followed by photodeposition. The physicochemical properties of the as-prepared samples are characterized carefully. The deposition position and chemical state of the Cu2O clusters are characterized by X-ray diffraction, transmission electron microscopy, UV-vis diffuse reflectance spectroscopy, EPR spectroscopy, and in situ CO-adsorbed FTIR spectroscopy, respectively. The results show that in situ Cu deposition leads to in situ formation of abundant oxygen vacancies (Vo) on the surface of the TiO2 nanosheets. Interestingly, the co-existence of Vo and Cu2O clusters could promote the photoactivity of CO2 reduction efficiently. The surface Vo play a significant role in the reduction of CO2. Meanwhile, the deposited Cu(I) species serve also as active sites for the formation of CH4, and then protect CH4 from degradation by generated oxidation species. For the photoreduction of CO2 to CH4, it is found that the content level of Cu2O has a significant influence on the activity. Cu-TiO2-1.0 shows the highest photocatalytic activity, which is over 30 times higher than that of the parent TiO2. This great enhancement of photocatalytic activity may be contributed by high CO2 adsorption capacity, high electron mobility, and high concentration of Vo. However, the effect of the surface area of the samples on the activity is negligible. All of this evidence is obtained by CO2-sorption, electrochemistry, in situ FTIR spectroscopy, in situ ERP techniques, etc. The reaction intermediates are detected by in situ FTIR spectroscopy. Finally, a probable mechanism is proposed based on the experimental results. It is hoped that our work could render one of the most effective strategies to achieve advanced properties over photofunctional materials for solar energy conversion of CO2.

Classical vs. non-classical pathways of mineral formation (Invited)

NASA Astrophysics Data System (ADS)

De Yoreo, J. J.

2013-12-01

Recent chemical analyses, microscopy studies and computer simulations suggest many minerals nucleate through aggregation of pre-nucleation clusters and grow by particle-mediated processes that involve amorphous or disordered precursors. Still other analyses, both experimental and computational, conclude that even simple mineral systems like calcium carbonate form via a barrier-free process of liquid-liquid separation, which is followed by dehydration of the ion-rich phase to form the solid products. However, careful measurements of calcite nucleation rates on a variety of ionized surfaces give results that are in complete agreement with the expectations of classical nucleation theory, in which clusters growing through ion-by-ion addition overcome a free energy barrier through the natural microscopic density fluctuations of the system. Here the challenge of integrating these seemingly disparate observations and analyses into a coherent picture of mineral formation is addressed by considering the energy barriers to calcite formation predicted by the classical theory and the changes in those barriers brought about by the introduction of interfaces and clusters, both stable and metastable. Results from a suite of in situ TEM, AFM, and optical experiments combined with simulations are used to illustrate the conclusions. The analyses show that the expected barrier to homogeneous calcite nucleation is prohibitive even at concentrations exceeding the solubility limit of amorphous calcium carbonate. However, as demonstrated by experiments on self-assembled monolayers, the introduction of surfaces that moderately decrease the interfacial energy associated with the forming nucleus can reduce the magnitude of the barrier to a level that is easily surmounted under typical laboratory conditions. In the absence of such surfaces, experiments that proceed by continually increasing supersaturation with time can easily by-pass direct nucleation of calcite and open up pathways through all other solid phases, as well as dense liquid phases associated with a spinodal. Simulations predict that this phase boundary lies within the region of the calcium carbonate - water phase diagram accessible at room temperature. AFM and TEM analyses of other mineral systems, particularly calcium phosphate, suggest cluster aggregation can play important roles both in modifying barriers and in biasing pathways towards or away from amorphous phases. Most importantly, analysis of the energetic changes shows that barriers are only reduced if the clusters are metastable relative to the free ions and that the reduction is naturally accompanied by a bias towards formation of amorphous precursors. Finally, results from in situ TEM observations of nanoparticle interactions are used to understand the mechanisms controlling particle-mediated growth following formation of primary nuclei of either crystalline phases or disordered precursors. Measurements of the particle speeds and accelerations are used to estimate the magnitude of the attractive potential that drives particle-particle aggregation.

A study of cooling flows in poor clusters of galaxies

NASA Technical Reports Server (NTRS)

Kriss, Gerard A.; Dillingham, Stephen

1995-01-01

We observed three poor clusters with central dominant galaxies (AWM 4, MKW 4, and MKW 3's) using the Position Sensitive Proportional Counter on the ROSAT X-ray satellite. The images reveal smooth, symmetrical X-ray emission filling the cluster with a sharp peak on each central galaxy. The cluster surface brightness profiles can be decomposed using superposed King models for the central galaxy and the intracluster medium. The King model parameters for the cluster portions are consistent with previous observations of these clusters. The newly measured King model parameters for the central galaxies are typical of the X-ray surface brightness distributions of isolated elliptical galaxies. Spatially resolved temperature measurements in annular rings throughout the clusters show a nearly isothermal profile. Temperatures are consistent with previously measured values, but are much better determined. There is no significant drop in temperature noted in the innermost bins where cooling flows are likely to be present, nor is any excess absorption by cold gas required. All cold gas columns are consistent with galactic foreground absorption. We derive mass profiles for the clusters assuming both isothermal temperature profiles and cooling flow models with constant mass flow rates. Our results are consistent with previous Einstein IPC observations by Kriss, Cioffi, & Canizares, but extend the mass profiles out to 1 Mpc in these poor clusters.

A new solution-adaptive grid generation method for transonic airfoil flow calculations

NASA Technical Reports Server (NTRS)

Nakamura, S.; Holst, T. L.

1981-01-01

The clustering algorithm is controlled by a second-order, ordinary differential equation which uses the airfoil surface density gradient as a forcing function. The solution to this differential equation produces a surface grid distribution which is automatically clustered in regions with large gradients. The interior grid points are established from this surface distribution by using an interpolation scheme which is fast and retains the desirable properties of the original grid generated from the standard elliptic equation approach.

Applications of Some Artificial Intelligence Methods to Satellite Soundings

NASA Technical Reports Server (NTRS)

Munteanu, M. J.; Jakubowicz, O.

1985-01-01

Hard clustering of temperature profiles and regression temperature retrievals were used to refine the method using the probabilities of membership of each pattern vector in each of the clusters derived with discriminant analysis. In hard clustering the maximum probability is taken and the corresponding cluster as the correct cluster are considered discarding the rest of the probabilities. In fuzzy partitioned clustering these probabilities are kept and the final regression retrieval is a weighted regression retrieval of several clusters. This method was used in the clustering of brightness temperatures where the purpose was to predict tropopause height. A further refinement is the division of temperature profiles into three major regions for classification purposes. The results are summarized in the tables total r.m.s. errors are displayed. An approach based on fuzzy logic which is intimately related to artificial intelligence methods is recommended.

Golgi sorting regulates organization and activity of GPI-proteins at apical membranes

PubMed Central

Tivodar, Simona; Formiggini, Fabio; Ossato, Giulia; Gratton, Enrico; Tramier, Marc; Coppey-Moisan, Maïté; Zurzolo, Chiara

2014-01-01

Here, we combined classical biochemistry with novel biophysical approaches to study with high spatial and temporal resolution the organization of GPI-anchored proteins (GPI-APs) at the plasma membrane of polarized epithelial cells. We show that in polarized MDCK cells, following sorting in the Golgi, each GPI-AP reaches the apical surface in homo-clusters. Golgi-derived homo-clusters are required for their subsequent plasma membrane organization into cholesterol-dependent hetero-clusters. By contrast, in non-polarized MDCK cells GPI-APs are delivered to the surface as monomers in an unpolarized manner and are not able to form hetero-clusters. We further demonstrate that this GPI-AP organization is regulated by the content of cholesterol in the Golgi apparatus and is required to maintain the functional state of the protein at the apical membrane. Thus, different from fibroblasts, in polarized epithelial cells a selective cholesterol-dependent sorting mechanism in the Golgi regulates both the organization and the function of GPI-APs at the apical surface. PMID:24681536

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

New mechanisms of cluster diffusion on metal fcc(100) surfaces

NASA Astrophysics Data System (ADS)

Trushin, Oleg; Salo, Petri; Alatalo, Matti; Ala-Nissila, Tapio

2001-03-01

We have studied atomic mechanisms of the diffusion of small clusters on the fcc(100) metal surfaces using semi-empirical and ab-initio molecular static calculations. Primary goal of these studies was to investigate possible many-body mechanisms of cluster motion which can contribute to low temperature crystal growth. We used embedded atom and Glue potentials in semi-empirical simulations of Cu and Al. Combination of the Nudged Elastic Band and Eigenvector Following methods allowed us to find all the possible transition paths for cluster movements on flat terrace. In case of Cu(001) we have found several new mechanisms for diffusion of clusters, including mechanisms called row-shearing and dimer-rotating in which a whole row inside an island moves according to a concerted jump and a dimer rotates at the periphery of an island, respectively. In some cases these mechanisms yield a lower energy barrier than the standard mechanisms.

Clusters in Formation - The Case of 3C61.1 and A Luminous AGN in a Merging Cluster

NASA Astrophysics Data System (ADS)

Kraft, Ralph

2017-09-01

We propose a Chandra investigation of the serendipitously detected cluster, X-CLASS 1835, that hosts the classical FRII radio source 3C61.1 as well as a radiatively efficient, X-ray bright AGN. The cluster exhibits a prominent surface brightness edge which suggests a merger and/or a major AGN outburst. The radio emission from 3C61.1 shows interaction with the hot cluster plasma. We will characterize the merger/outburst by measuring the properties of the surface brightness edge, study the interaction of the FRII radio source (its hotspots, jet, and cocoon) with the ICM, measure spectra of 3C61.1 (nucleus and hotspots) and the AGN to explore their physical properties, and measure the PV work from any detected cavities around 3C61.1 to compare to the radio power.

Medium-induced change of the optical response of metal clusters in rare-gas matrices

NASA Astrophysics Data System (ADS)

Xuan, Fengyuan; Guet, Claude

2017-10-01

Interaction with the surrounding medium modifies the optical response of embedded metal clusters. For clusters from about ten to a few hundreds of silver atoms, embedded in rare-gas matrices, we study the environment effect within the matrix random phase approximation with exact exchange (RPAE) quantum approach, which has proved successful for free silver clusters. The polarizable surrounding medium screens the residual two-body RPAE interaction, adds a polarization term to the one-body potential, and shifts the vacuum energy of the active delocalized valence electrons. Within this model, we calculate the dipole oscillator strength distribution for Ag clusters embedded in helium droplets, neon, argon, krypton, and xenon matrices. The main contribution to the dipole surface plasmon red shift originates from the rare-gas polarization screening of the two-body interaction. The large size limit of the dipole surface plasmon agrees well with the classical prediction.

Organomimetic clusters: Precision in 3D

NASA Astrophysics Data System (ADS)

Majewski, Marek B.; Howarth, Ashlee J.; Farha, Omar K.

2017-04-01

Biomimetic molecules that can be easily tailored offer numerous opportunities. Now, boron-based clusters have been shown to be excellent biomimetics. The ease with which the cluster surfaces can be modified stands to change how chemists might go about preparing materials for imaging, drug delivery and other applications.

Computational Studies on the Anharmonic Dynamics of Molecular Clusters

NASA Astrophysics Data System (ADS)

Mancini, John S.

Molecular nanoclusters present ideal systems to probe the physical forces and dynamics that drive the behavior of larger bulk systems. At the nanocluster limit the first instances of several phenomena can be observed including the breaking of hydrogen and molecular bonds. Advancements in experimental and theoretical techniques have made it possible to explore these phenomena in great detail. The most fruitful of these studies have involved the use of both experimental and theoretical techniques to leverage to strengths of the two approaches. This dissertation seeks to explore several important phenomena of molecular clusters using new and existing theoretical methodologies. Three specific systems are considered, hydrogen chloride clusters, mixed water and hydrogen chloride clusters and the first cluster where hydrogen chloride autoionization occurs. The focus of these studies remain as close as possible to experimentally observable phenomena with the intention of validating, simulating and expanding on experimental work. Specifically, the properties of interested are those related to the vibrational ground and excited state dynamics of these systems. Studies are performed using full and reduced dimensional potential energy surface alongside advanced quantum mechanical methods including diffusion Monte Carlo, vibrational configuration interaction theory and quasi-classical molecular dynamics. The insight gained from these studies are great and varied. A new on-they-fly ab initio method for studying molecular clusters is validated for (HCl)1--6. A landmark study of the dissociation energy and predissociation mechanism of (HCl)3 is reported. The ground states of mixed (HCl)n(H2O)m are found to be highly delocalized across multiple stationary point configurations. Furthermore, it is identified that the consideration of this delocalization is required in vibrational excited state calculations to achieve agreement with experimental measurements. Finally, the theoretical infrared spectra for the first case of HCl ionization in (H 2O)m is reported, H+(H2O) 3Cl--. The calculation indicates that the ionized cluster's spectra is much more complex than any pervious harmonic predictions, with a large number of the system's infrared active peaks resulting from overtones of lower frequency molecular motions.

Unraveling the oxygen vacancy structures at the reduced Ce O2(111 ) surface

NASA Astrophysics Data System (ADS)

Han, Zhong-Kang; Yang, Yi-Zhou; Zhu, Beien; Ganduglia-Pirovano, M. Verónica; Gao, Yi

2018-03-01

Oxygen vacancies at ceria (Ce O2 ) surfaces play an essential role in catalytic applications. However, during the past decade, the near-surface vacancy structures at Ce O2(111 ) have been questioned due to the contradictory results from experiments and theoretical simulations. Whether surface vacancies agglomerate, and which is the most stable vacancy structure for varying vacancy concentration and temperature, are being heatedly debated. By combining density functional theory calculations and Monte Carlo simulations, we proposed a unified model to explain all conflicting experimental observations and theoretical results. We find a novel trimeric vacancy structure which is more stable than any other one previously reported, which perfectly reproduces the characteristics of the double linear surface oxygen vacancy clusters observed by STM. Monte Carlo simulations show that at low temperature and low vacancy concentrations, vacancies prefer subsurface sites with a local (2 × 2) ordering, whereas mostly linear surface vacancy clusters do form with increased temperature and degree of reduction. These results well explain the disputes about the stable vacancy structure and surface vacancy clustering at Ce O2(111 ) , and provide a foundation for the understanding of the redox and catalytic chemistry of metal oxides.

Mapping Emission from Clusters of CdSe/ZnS Nanoparticles

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

Ryan, Duncan P.; Goodwin, Peter M.; Sheehan, Chris J.

In this paper, we have carried out correlated super-resolution and SEM imaging studies of clusters of CdSe/ZnS nanoparticles containing up to ten particles to explore how the fluorescence behavior of these clusters depends on the number of particles, the specific cluster geometry, the shell thickness, and the technique used to produce the clusters. The total emission yield was less than proportional to the number of particles in the clusters for both thick and thin shells. With super-resolution imaging, the emission center of the cluster could be spatially resolved at distance scales on the order of the cluster size. The intrinsicmore » fluorescence intermittency of the nanoparticles altered the emission distribution across the cluster, which enabled the identification of relative emission intensities of individual particles or small groups of particles within the cluster. Finally, for clusters undergoing interparticle energy transfer, donor/acceptor pairs and regions where energy was funneled could be identified.« less

Mapping Emission from Clusters of CdSe/ZnS Nanoparticles

DOE PAGES

Ryan, Duncan P.; Goodwin, Peter M.; Sheehan, Chris J.; ...

2018-01-24

In this paper, we have carried out correlated super-resolution and SEM imaging studies of clusters of CdSe/ZnS nanoparticles containing up to ten particles to explore how the fluorescence behavior of these clusters depends on the number of particles, the specific cluster geometry, the shell thickness, and the technique used to produce the clusters. The total emission yield was less than proportional to the number of particles in the clusters for both thick and thin shells. With super-resolution imaging, the emission center of the cluster could be spatially resolved at distance scales on the order of the cluster size. The intrinsicmore » fluorescence intermittency of the nanoparticles altered the emission distribution across the cluster, which enabled the identification of relative emission intensities of individual particles or small groups of particles within the cluster. Finally, for clusters undergoing interparticle energy transfer, donor/acceptor pairs and regions where energy was funneled could be identified.« less

A search for X-ray bright distant clusters of galaxies

NASA Technical Reports Server (NTRS)

Nichol, R. C.; Ulmer, M. P.; Kron, R. G.; Wirth, G. D.; Koo, D. C.

1994-01-01

We present the results of a search for X-ray luminous distant clusters of galaxies. We found extended X-ray emission characteristic of a cluster toward two of our candidate clusters of galaxies. They both have a luminosity in the ROSAT bandpass of approximately equals 10(exp 44) ergs/s and a redshift greater than 0.5; thus making them two of the most distant X-ray clusters ever observed. Furthermore, we show that both clusters are optically rich and have a known radio source associated with them. We compare our result with other recent searches for distant X-ray luminous clusters and present a lower limit of 1.2 x 10(exp -7)/cu Mpc for the number density of such high-redshift clusters. This limit is consistent with the expected abundance of such clusters in a standard (b = 2) cold dark matter universe. Finally, our clusters provide important high-redshift targets for further study into the origin and evolution of massive clusters of galaxies.

Non-invasive localization of atrial ectopic beats by using simulated body surface P-wave integral maps

PubMed Central

Godoy, Eduardo J.; Lozano, Miguel; Martínez-Mateu, Laura; Atienza, Felipe; Saiz, Javier; Sebastian, Rafael

2017-01-01

Non-invasive localization of continuous atrial ectopic beats remains a cornerstone for the treatment of atrial arrhythmias. The lack of accurate tools to guide electrophysiologists leads to an increase in the recurrence rate of ablation procedures. Existing approaches are based on the analysis of the P-waves main characteristics and the forward body surface potential maps (BSPMs) or on the inverse estimation of the electric activity of the heart from those BSPMs. These methods have not provided an efficient and systematic tool to localize ectopic triggers. In this work, we propose the use of machine learning techniques to spatially cluster and classify ectopic atrial foci into clearly differentiated atrial regions by using the body surface P-wave integral map (BSPiM) as a biomarker. Our simulated results show that ectopic foci with similar BSPiM naturally cluster into differentiated non-intersected atrial regions and that new patterns could be correctly classified with an accuracy of 97% when considering 2 clusters and 96% for 4 clusters. Our results also suggest that an increase in the number of clusters is feasible at the cost of decreasing accuracy. PMID:28704537

Cargo binding promotes KDEL receptor clustering at the mammalian cell surface

PubMed Central

Becker, Björn; Shaebani, M. Reza; Rammo, Domenik; Bubel, Tobias; Santen, Ludger; Schmitt, Manfred J.

2016-01-01

Transmembrane receptor clustering is a ubiquitous phenomenon in pro- and eukaryotic cells to physically sense receptor/ligand interactions and subsequently translate an exogenous signal into a cellular response. Despite that receptor cluster formation has been described for a wide variety of receptors, ranging from chemotactic receptors in bacteria to growth factor and neurotransmitter receptors in mammalian cells, a mechanistic understanding of the underlying molecular processes is still puzzling. In an attempt to fill this gap we followed a combined experimental and theoretical approach by dissecting and modulating cargo binding, internalization and cellular response mediated by KDEL receptors (KDELRs) at the mammalian cell surface after interaction with a model cargo/ligand. Using a fluorescent variant of ricin toxin A chain as KDELR-ligand (eGFP-RTAH/KDEL), we demonstrate that cargo binding induces dose-dependent receptor cluster formation at and subsequent internalization from the membrane which is associated and counteracted by anterograde and microtubule-assisted receptor transport to preferred docking sites at the plasma membrane. By means of analytical arguments and extensive numerical simulations we show that cargo-synchronized receptor transport from and to the membrane is causative for KDELR/cargo cluster formation at the mammalian cell surface. PMID:27353000

Cargo binding promotes KDEL receptor clustering at the mammalian cell surface

NASA Astrophysics Data System (ADS)

Becker, Björn; Shaebani, M. Reza; Rammo, Domenik; Bubel, Tobias; Santen, Ludger; Schmitt, Manfred J.

2016-06-01

Transmembrane receptor clustering is a ubiquitous phenomenon in pro- and eukaryotic cells to physically sense receptor/ligand interactions and subsequently translate an exogenous signal into a cellular response. Despite that receptor cluster formation has been described for a wide variety of receptors, ranging from chemotactic receptors in bacteria to growth factor and neurotransmitter receptors in mammalian cells, a mechanistic understanding of the underlying molecular processes is still puzzling. In an attempt to fill this gap we followed a combined experimental and theoretical approach by dissecting and modulating cargo binding, internalization and cellular response mediated by KDEL receptors (KDELRs) at the mammalian cell surface after interaction with a model cargo/ligand. Using a fluorescent variant of ricin toxin A chain as KDELR-ligand (eGFP-RTAH/KDEL), we demonstrate that cargo binding induces dose-dependent receptor cluster formation at and subsequent internalization from the membrane which is associated and counteracted by anterograde and microtubule-assisted receptor transport to preferred docking sites at the plasma membrane. By means of analytical arguments and extensive numerical simulations we show that cargo-synchronized receptor transport from and to the membrane is causative for KDELR/cargo cluster formation at the mammalian cell surface.

Production of Au clusters by plasma gas condensation and their incorporation in oxide matrixes by sputtering

NASA Astrophysics Data System (ADS)

Figueiredo, N. M.; Serra, R.; Manninen, N. K.; Cavaleiro, A.

2018-05-01

Gold clusters were produced by plasma gas condensation method and studied in great detail for the first time. The influence of argon flow, discharge power applied to the Au target and aggregation chamber length on the size distribution and deposition rate of Au clusters was evaluated. Au clusters with sizes between 5 and 65 nm were deposited with varying deposition rates and size dispersion curves. Nanocomposite Au-TiO2 and Au-Al2O3 coatings were then deposited by alternating sputtering. These coatings were hydrophobic and showed strong colorations due to the surface plasmon resonance effect. By simulating the optical properties of the nanocomposites it was possible to identify each individual contribution to the overall surface plasmon resonance signal. These coatings show great potential to be used as high performance localized surface plasmon resonance sensors or as robust self-cleaning decorative protective layers. The hybrid method used for depositing the nanocomposites offers several advantages over co-sputtering or thermal evaporation processes, since a broader range of particle sizes can be obtained (up to tens of nanometers) without the application of any thermal annealing treatments and the properties of clusters and matrix can be controlled separately.

Cluster self-organization of nanotubes in a nematic phase: The percolation behavior and appearance of optical singularities

NASA Astrophysics Data System (ADS)

Ponevchinsky, V. V.; Goncharuk, A. I.; Vasil'Ev, V. I.; Lebovka, N. I.; Soskin, M. S.

2010-03-01

The structural features, as well as the optical and electrophysical properties of a 5CB nematic liquid crystal with additions of multilayer carbon nanotubes, have been investigated in the concentration range C = 0.0025-0.1 wt %. The self-aggregation of nanotubes into clusters with a fractal structure occurs in the liquid crystal. At 0.025 wt %, the clusters are merged, initiating the percolation transition of the composite to a state with a high electric conductivity. The strong interaction of 5CB molecules with the surface of nanotube clusters is responsible for the formation of micron surface liquid crystal layers with an irregular field of elastic stresses and a complex structure of birefringence. They are easily observed in a polarization microscope and visualize directly invisible submicron nanotube aggregates. Their transverse size increases when an electric field is applied to the liquid crystal cell. Two mechanisms of the generation of optical singularities in the passing laser beam have been revealed. Optical vortices appear in the speckle fields of laser radiation scattered at the indented boundaries of the nanotube clusters, whereas the birefringence of the beam in surface liquid-crystal layers is accompanied by the appearance of polarization C points.

Phase transition temperatures of 405-725 K in superfluid ultra-dense hydrogen clusters on metal surfaces

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

Holmlid, Leif, E-mail: holmlid@chem.gu.se; Kotzias, Bernhard

Ultra-dense hydrogen H(0) with its typical H-H bond distance of 2.3 pm is superfluid at room temperature as expected for quantum fluids. It also shows a Meissner effect at room temperature, which indicates that a transition point to a non-superfluid state should exist above room temperature. This transition point is given by a disappearance of the superfluid long-chain clusters H{sub 2N}(0). This transition point is now measured for several metal carrier surfaces at 405 - 725 K, using both ultra-dense protium p(0) and deuterium D(0). Clusters of ordinary Rydberg matter H(l) as well as small symmetric clusters H{sub 4}(0) andmore » H{sub 3}(0) (which do not give a superfluid or superconductive phase) all still exist on the surface at high temperature. This shows directly that desorption or diffusion processes do not remove the long superfluid H{sub 2N}(0) clusters. The two ultra-dense forms p(0) and D(0) have different transition temperatures under otherwise identical conditions. The transition point for p(0) is higher in temperature, which is unexpected.« less

NH4(+) Resides Inside the Water 20-mer Cage As Opposed to H3O(+), Which Resides on the Surface: A First Principles Molecular Dynamics Simulation Study.

PubMed

Willow, Soohaeng Yoo; Singh, N Jiten; Kim, Kwang S

2011-11-08

Experimental vibrational predissociation spectra of the magic NH4(+)(H2O)20 clusters are close to those of the magic H3O(+)(H2O)20 clusters. It has been assumed that the geometric features of NH4(+)(H2O)20 clusters might be close to those of H3O(+)(H2O)20 clusters, in which H3O(+) resides on the surface. Car-Parrinello molecular dynamics simulations in conjunction with density functional theory calculations are performed to generate the infrared spectra of the magic NH4(+)(H2O)20 clusters. In comparison with the experimental vibrational predissociation spectra of NH4(+)(H2O)20, we find that NH4(+) is inside the cage structure of NH4(+)(H2O)20 as opposed to on the surface structure. This shows a clear distinction between the structures of NH4(+)(H2O)20 and H3O(+)(H2O)20 as well as between the hydration phenomena of NH4(+) and H3O(+).

Clustering of Variables for Mixed Data

NASA Astrophysics Data System (ADS)

Saracco, J.; Chavent, M.

2016-05-01

This chapter presents clustering of variables which aim is to lump together strongly related variables. The proposed approach works on a mixed data set, i.e. on a data set which contains numerical variables and categorical variables. Two algorithms of clustering of variables are described: a hierarchical clustering and a k-means type clustering. A brief description of PCAmix method (that is a principal component analysis for mixed data) is provided, since the calculus of the synthetic variables summarizing the obtained clusters of variables is based on this multivariate method. Finally, the R packages ClustOfVar and PCAmixdata are illustrated on real mixed data. The PCAmix and ClustOfVar approaches are first used for dimension reduction (step 1) before applying in step 2 a standard clustering method to obtain groups of individuals.

Clustering effects in ionic polymers: Molecular dynamics simulations

DOE PAGES

Agrawal, Anupriya; Perahia, Dvora; Grest, Gary S.

2015-08-18

Ionic clusters control the structure, dynamics, and transport in soft matter. Incorporating a small fraction of ionizable groups in polymers substantially reduces the mobility of the macromolecules in melts. Furthermore, these ionic groups often associate into random clusters in melts, where the distribution and morphology of the clusters impact the transport in these materials. Here, using molecular dynamic simulations we demonstrate a clear correlation between cluster size and morphology with the polymer mobility in melts of sulfonated polystyrene. We show that in low dielectric media ladderlike clusters that are lower in energy compared with spherical assemblies are formed. Reducing themore » electrostatic interactions by enhancing the dielectric constant leads to morphological transformation from ladderlike clusters to globular assemblies. Finally, decrease in electrostatic interaction significantly enhances the mobility of the polymer.« less

Pineapple [Ananas comosus (L.) Merr].

PubMed

Yabor, Lourdes; Espinosa, Patricia; Arencibia, Ariel D; Lorenzo, José C

2006-01-01

A procedure for pineapple [Ananas comosus (L.) Merr.] genetic transformation is described, which involves temporary immersion bioreactors (TIB) for selection of transgenic plants. Success in the production of transgenic pineapple plants combines tissue culture factors. Firstly, the use of regenerable pineapple callus as starting material for transformation whose cells shown to be competent for Agrobacterium infection. Secondly, the used of filtered callus, resulting in homogeneously sized clusters, thereby increasing the contact between the cell surfaces and A. tumefaciens and releasing phenolic compounds which induce Agrobacterium virulence. Thirdly, regeneration of primary plants without selection pressure, that allowing a massive production of putative transgenic pineapples. Finally, we support that TIB technology is a powerful system to recover nonchimera transgenic plants by micropropagation with the use of an adequate selection agent.

Color analysis and image rendering of woodblock prints with oil-based ink

NASA Astrophysics Data System (ADS)

Horiuchi, Takahiko; Tanimoto, Tetsushi; Tominaga, Shoji

2012-01-01

This paper proposes a method for analyzing the color characteristics of woodblock prints having oil-based ink and rendering realistic images based on camera data. The analysis results of woodblock prints show some characteristic features in comparison with oil paintings: 1) A woodblock print can be divided into several cluster areas, each with similar surface spectral reflectance; and 2) strong specular reflection from the influence of overlapping paints arises only in specific cluster areas. By considering these properties, we develop an effective rendering algorithm by modifying our previous algorithm for oil paintings. A set of surface spectral reflectances of a woodblock print is represented by using only a small number of average surface spectral reflectances and the registered scaling coefficients, whereas the previous algorithm for oil paintings required surface spectral reflectances of high dimension at all pixels. In the rendering process, in order to reproduce the strong specular reflection in specific cluster areas, we use two sets of parameters in the Torrance-Sparrow model for cluster areas with or without strong specular reflection. An experiment on a woodblock printing with oil-based ink was performed to demonstrate the feasibility of the proposed method.

Cluster galaxy population evolution from the Subaru Hyper Suprime-Cam survey: brightest cluster galaxies, stellar mass distribution, and active galaxies

NASA Astrophysics Data System (ADS)

Lin, Yen-Ting; Hsieh, Bau-Ching; Lin, Sheng-Chieh; Oguri, Masamune; Chen, Kai-Feng; Tanaka, Masayuki; Chiu, I.-non; Huang, Song; Kodama, Tadayuki; Leauthaud, Alexie; More, Surhud; Nishizawa, Atsushi J.; Bundy, Kevin; Lin, Lihwai; Miyazaki, Satoshi; HSC Collaboration

2018-01-01

The unprecedented depth and area surveyed by the Subaru Strategic Program with the Hyper Suprime-Cam (HSC-SSP) have enabled us to construct and publish the largest distant cluster sample out to z~1 to date. In this exploratory study of cluster galaxy evolution from z=1 to z=0.3, we investigate the stellar mass assembly history of brightest cluster galaxies (BCGs), and evolution of stellar mass and luminosity distributions, stellar mass surface density profile, as well as the population of radio galaxies. Our analysis is the first high redshift application of the top N richest cluster selection, which is shown to allow us to trace the cluster galaxy evolution faithfully. Our stellar mass is derived from a machine-learning algorithm, which we show to be unbiased and accurate with respect to the COSMOS data. We find very mild stellar mass growth in BCGs, and no evidence for evolution in both the total stellar mass-cluster mass correlation and the shape of the stellar mass surface density profile. The clusters are found to contain more red galaxies compared to the expectations from the field, even after the differences in density between the two environments have been taken into account. We also present the first measurement of the radio luminosity distribution in clusters out to z~1.

Application of an object-oriented programming paradigm in three-dimensional computer modeling of mechanically active gastrointestinal tissues.

PubMed

Rashev, P Z; Mintchev, M P; Bowes, K L

2000-09-01

The aim of this study was to develop a novel three-dimensional (3-D) object-oriented modeling approach incorporating knowledge of the anatomy, electrophysiology, and mechanics of externally stimulated excitable gastrointestinal (GI) tissues and emphasizing the "stimulus-response" principle of extracting the modeling parameters. The modeling method used clusters of class hierarchies representing GI tissues from three perspectives: 1) anatomical; 2) electrophysiological; and 3) mechanical. We elaborated on the first four phases of the object-oriented system development life-cycle: 1) analysis; 2) design; 3) implementation; and 4) testing. Generalized cylinders were used for the implementation of 3-D tissue objects modeling the cecum, the descending colon, and the colonic circular smooth muscle tissue. The model was tested using external neural electrical tissue excitation of the descending colon with virtual implanted electrodes and the stimulating current density distributions over the modeled surfaces were calculated. Finally, the tissue deformations invoked by electrical stimulation were estimated and represented by a mesh-surface visualization technique.

Targeted Single-Site MOF Node Modification: Trivalent Metal Loading via Atomic Layer Deposition

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

Kim, In Soo; Borycz, Joshua; Platero-Prats, Ana E.

Postsynthetic functionalization of metal organic frameworks (MOFs) enables the controlled, high-density incorporation of new atoms on a crystallographically precise framework. Leveraging the broad palette of known atomic layer deposition (ALD) chemistries, ALD in MOFs (AIM) is one such targeted approach to construct diverse, highly functional, few-atom clusters. We here demonstrate the saturating reaction of trimethylindium (InMe3) with the node hydroxyls and ligated water of NU-1000, which takes place without significant loss of MOF crystallinity or internal surface area. We computationally identify the elementary steps by which trimethylated trivalent metal compounds (ALD precursors) react with this Zr-based MOF node to generatemore » a uniform and well characterized new surface layer on the node itself, and we predict a final structure that is fully consistent with experimental X-ray pair distribution function (PDF) analysis. We further demonstrate tunable metal loading through controlled number density of the reactive handles (-OH and -OH2) achieved through node dehydration at elevated temperatures.« less

Global Patch Matching

NASA Astrophysics Data System (ADS)

Huang, X.; Hu, K.; Ling, X.; Zhang, Y.; Lu, Z.; Zhou, G.

2017-09-01

This paper introduces a novel global patch matching method that focuses on how to remove fronto-parallel bias and obtain continuous smooth surfaces with assuming that the scenes covered by stereos are piecewise continuous. Firstly, simple linear iterative cluster method (SLIC) is used to segment the base image into a series of patches. Then, a global energy function, which consists of a data term and a smoothness term, is built on the patches. The data term is the second-order Taylor expansion of correlation coefficients, and the smoothness term is built by combing connectivity constraints and the coplanarity constraints are combined to construct the smoothness term. Finally, the global energy function can be built by combining the data term and the smoothness term. We rewrite the global energy function in a quadratic matrix function, and use least square methods to obtain the optimal solution. Experiments on Adirondack stereo and Motorcycle stereo of Middlebury benchmark show that the proposed method can remove fronto-parallel bias effectively, and produce continuous smooth surfaces.

Delayed fission and multifragmentation in sub-keV C60 - Au(0 0 1) collisions via molecular dynamics simulations: Mass distributions and activated statistical decay

NASA Astrophysics Data System (ADS)

Bernstein, V.; Kolodney, E.

2017-10-01

We have recently observed, both experimentally and computationally, the phenomenon of postcollision multifragmentation in sub-keV surface collisions of a C60 projectile. Namely, delayed multiparticle breakup of a strongly impact deformed and vibrationally excited large cluster collider into several large fragments, after leaving the surface. Molecular dynamics simulations with extensive statistics revealed a nearly simultaneous event, within a sub-psec time window. Here we study, computationally, additional essential aspects of this new delayed collisional fragmentation which were not addressed before. Specifically, we study here the delayed (binary) fission channel for different impact energies both by calculating mass distributions over all fission events and by calculating and analyzing lifetime distributions of the scattered projectile. We observe an asymmetric fission resulting in a most probable fission channel and we find an activated exponential (statistical) decay. Finally, we also calculate and discuss the fragment mass distribution in (triple) multifragmentation over different time windows, in terms of most abundant fragments.

FAST TRACK COMMUNICATION: Inhomogeneous charge redistribution in Xe clusters exposed to an intense extreme ultraviolet free electron laser

NASA Astrophysics Data System (ADS)

Iwayama, H.; Sugishima, A.; Nagaya, K.; Yao, M.; Fukuzawa, H.; Motomura, K.; Liu, X.-J.; Yamada, A.; Wang, C.; Ueda, K.; Saito, N.; Nagasono, M.; Tono, K.; Yabashi, M.; Ishikawa, T.; Ohashi, H.; Kimura, H.; Togashi, T.

2010-08-01

The emission of highly charged ions from Xe clusters exposed to intense extreme ultraviolet laser pulses (λ ~ 52 nm) from the free electron laser in Japan was investigated using ion momentum spectroscopy. With increasing average cluster size, we observed multiply charged ions Xez + up to z = 3. From kinetic energy distributions, we found that multiply charged ions were generated near the cluster surface. Our results suggest that charges are inhomogeneously redistributed in the cluster to lower the total energy stored in the clusters.

Properties of Diamond and Diamond-Like Clusters in Nanometric Dimensions

NASA Technical Reports Server (NTRS)

Halicioglu, Timur; Langhoff, Stephen R. (Technical Monitor)

1996-01-01

Variations in materials properties of small clusters of nanometric dimensions were investigated. Investigations were carried out for diamond and diamond-like particles in spherical shapes. Calculations were performed for clusters containing over 1000 carbon atoms. Results indicate that as the cluster size diminishes, (i) the average cohesive energy becomes weaker, (ii) the excess surface energy increases, and (iii) the value for stiffness decreases.

Micro-Raman and SEM-EDS analyses to evaluate the nature of salt clusters present in secondary marine aerosol.

PubMed

Morillas, Héctor; Marcaida, Iker; García-Florentino, Cristina; Maguregui, Maite; Arana, Gorka; Madariaga, Juan Manuel

2018-02-15

Marine aerosol is a complex inorganic and organic chemistry system which contains several salts, mainly forming different type of salt clusters. Different meteorological parameters have a key role in the formation of these aggregates. The relative humidity (%RH), temperature, CO, SO 2 and NO x levels and even the O 3 levels can promote different chemical reactions giving rise to salt clusters with different morphology and sizes. Sulfates, nitrates and chlorides and even mixed chlorosulfates or nitrosulfates are the final compounds which can be found in environments with a direct influence of marine aerosol. In order to collect and analyze these types of compounds, the use of adequate samplers is crucial. In this work, salt clusters were collected thanks to the use of a self-made passive sampler (SMPS) installed in a 20th century historic building (Punta Begoña Galleries, Getxo, Basque Country, Spain) which is surrounded by a beach and a sportive port. These salt clusters were finally analyzed directly by micro-Raman spectroscopy and Scanning Electron microscopy coupled to Energy Dispersive X-ray spectrometry (SEM-EDS). Copyright © 2017 Elsevier B.V. All rights reserved.

Applying Petri nets to modeling the chemical stage of radiobiological mechanism

NASA Astrophysics Data System (ADS)

Barilla, J.; Lokajíček, M.; Pisaková, H.; Simr, P.

2015-03-01

The chemical stage represents important part of radiological mechanism as double strand breaks of DNA molecules represent main damages leading to final biological effect. These breaks are formed mainly by water radicals arising in clusters formed by densely ionizing ends of primary or secondary charged particles in neighborhood of a DNA molecule. The given effect may be significantly influenced by other species present in water, which may depend on the size and diffusion of corresponding clusters. We have already proposed a model describing the corresponding process (i.e., the combined effect of cluster diffusion and chemical reactions) running in individual radical clusters and influencing the formation probability of main damages (i.e., DSBs). Now a full number of corresponding species will be considered. With the help of Continuous Petri nets it will then be possible to follow the time evolution of corresponding species in individual clusters, which might be important especially in the case of studying the biological effect of very low-LET radiation. The results in deoxygenated water will be presented; the ratio of final and initial contents of corresponding species being in good agreement with values established experimentally.

Gas-liquid nucleation at large metastability: unusual features and a new formalism

NASA Astrophysics Data System (ADS)

Santra, Mantu; Singh, Rakesh S.; Bagchi, Biman

2011-03-01

Nucleation at large metastability is still largely an unsolved problem, even though it is a problem of tremendous current interest, with wide-ranging practical value, from atmospheric research to materials science. It is now well accepted that the classical nucleation theory (CNT) fails to provide a qualitative picture and gives incorrect quantitative values for such quantities as activation-free energy barrier and supersaturation dependence of nucleation rate, especially at large metastability. In this paper, we present an alternative formalism to treat nucleation at large supersaturation by introducing an extended set of order parameters in terms of the kth largest liquid-like clusters, where k = 1 is the largest cluster in the system, k = 2 is the second largest cluster and so on. At low supersaturation, the size of the largest liquid-like cluster acts as a suitable order parameter. At large supersaturation, the free energy barrier for the largest liquid-like cluster disappears. We identify this supersaturation as the one at the onset of kinetic spinodal. The kinetic spinodal is system-size-dependent. Beyond kinetic spinodal many clusters grow simultaneously and competitively and hence the nucleation and growth become collective. In order to describe collective growth, we need to consider the full set of order parameters. We derive an analytic expression for the free energy of formation of the kth largest cluster. The expression predicts that, at large metastability (beyond kinetic spinodal), the barrier of growth for several largest liquid-like clusters disappears, and all these clusters grow simultaneously. The approach to the critical size occurs by barrierless diffusion in the cluster size space. The expression for the rate of barrier crossing predicts weaker supersaturation dependence than what is predicted by CNT at large metastability. Such a crossover behavior has indeed been observed in recent experiments (but eluded an explanation till now). In order to understand the large numerical discrepancy between simulation predictions and experimental results, we carried out a study of the dependence on the range of intermolecular interactions of both the surface tension of an equilibrium planar gas-liquid interface and the free energy barrier of nucleation. Both are found to depend significantly on the range of interaction for the Lennard-Jones potential, both in two and three dimensions. The value of surface tension and also the free energy difference between the gas and the liquid phase increase significantly and converge only when the range of interaction is extended beyond 6-7 molecular diameters. We find, with the full range of interaction potential, that the surface tension shows only a weak dependence on supersaturation, so the reason for the breakdown of CNT (with simulated values of surface tension and free energy gap) cannot be attributed to the supersaturation dependence of surface tension. This remains an unsettled issue at present because of the use of the value of surface tension obtained at coexistence.

Elastic K-means using posterior probability

PubMed Central

Zheng, Aihua; Jiang, Bo; Li, Yan; Zhang, Xuehan; Ding, Chris

2017-01-01

The widely used K-means clustering is a hard clustering algorithm. Here we propose a Elastic K-means clustering model (EKM) using posterior probability with soft capability where each data point can belong to multiple clusters fractionally and show the benefit of proposed Elastic K-means. Furthermore, in many applications, besides vector attributes information, pairwise relations (graph information) are also available. Thus we integrate EKM with Normalized Cut graph clustering into a single clustering formulation. Finally, we provide several useful matrix inequalities which are useful for matrix formulations of learning models. Based on these results, we prove the correctness and the convergence of EKM algorithms. Experimental results on six benchmark datasets demonstrate the effectiveness of proposed EKM and its integrated model. PMID:29240756

Coagulation-fragmentation for a finite number of particles and application to telomere clustering in the yeast nucleus

NASA Astrophysics Data System (ADS)

Hozé, Nathanaël; Holcman, David

2012-01-01

We develop a coagulation-fragmentation model to study a system composed of a small number of stochastic objects moving in a confined domain, that can aggregate upon binding to form local clusters of arbitrary sizes. A cluster can also dissociate into two subclusters with a uniform probability. To study the statistics of clusters, we combine a Markov chain analysis with a partition number approach. Interestingly, we obtain explicit formulas for the size and the number of clusters in terms of hypergeometric functions. Finally, we apply our analysis to study the statistical physics of telomeres (ends of chromosomes) clustering in the yeast nucleus and show that the diffusion-coagulation-fragmentation process can predict the organization of telomeres.

Specific modification of polysulfone with cluster bombardment with assistance of Ar ion irradiation

NASA Astrophysics Data System (ADS)

Xu, Guochun; Hibino, Y.; Awazu, K.; Tanihara, M.; Imanishi, Y.

2000-02-01

Objective: To develop a rapid method for the modification of polysulfone with ammonium sulfamate with the assistance of Ar ion irradiation with a multi-source cluster deposition apparatus. These surfaces mimicking the structure of heparin, a bioactive molecule, have a high anti-thrombosis property. Experimental Design: Polysulfone film, setting on a turning holder, was irradiated by Ar ions during bombardment with ammonium sulfamate clusters. The Ar ion source serves for the activation of a polymer surface and a cluster ion source supplies ammonium sulfamate molecules to react with the activated surface. After thorough washing with de-ionized sterile water, the modified surfaces were evaluated in terms of the contact angle of water, elemental composition, and binding state on electron spectroscopy for chemical analysis and platelet adhesion with platelet rich plasma. Results: The modification of polysulfone decreased the contact angle of water on surfaces from 82.6 ° down to 34.5 °. Ammonium, amine, sulfate, and thiophene combinations were formed on the modified surfaces. The adhesion numbers of the platelet were decreased to one tenth compared to the original surface. The same process was also applied to other polymers such as polyethylene, polypropylene, and polystyrene and similar outcomes were also observed. Conclusion: The primary studies showed successful modification of polysulfone with ammonium sulfamate with the assistance of Ar ion irradiation. Since the same concept can also be applied to other materials with various substrates, combined with the features of no solvent and no topographic changes, this method might be developed into a promising way for modification of polymeric materials.

Construction of Bifunctional Co/H-ZSM-5 Catalysts for the Hydrodeoxygenation of Stearic Acid to Diesel-range Alkanes.

PubMed

Wu, Guangjun; Zhang, Nan; Dai, Weili; Guan, Naijia; Li, Landong

2018-04-27

Bifunctional Co/H-ZSM-5 zeolites were prepared by surface organometallic chemistry grafting route, namely by the stoichiometric reaction between cobaltocene and the Brønsted acid sites in zeolites, and applied to the model reaction of stearic acid catalytic hydrodeoxygenation. Cobalt species existed in the form of isolated Co2+ ions at exchange positions after grafting, transformed to CoO species on the surface of zeolite and stabilized inside zeolite channels upon calcination in air, and finally reduced to metallic cobalt species of homogeneous clusters of ca. 1.5 nm by hydrogen. During this process, the Brønsted acid sites of H-ZSM-5 zeolites could be preserved with acid strength slightly reduced. The as-prepared bifunctional catalyst exhibited a ~16 times higher activity in stearic acid hydrodeoxygenation (2.11 gSAgcat-1h-1) than the reference catalyst (0.13 gSAgcat-1h-1) prepared by solid-state ion exchange, and a high C18/C17 ratio of ~24 was achieved as well. The remarkable hydrodeoxygenation performance of bifunctional Co/H-ZSM-5 could be explained from the effective synergy between the uniformed metallic cobalt clusters and the Brønsted acid sites in H-ZSM-5 zeolite. The simplified reaction network and kinetics of stearic acid hydrodeoxygenation catalyzed by the as-prepared bifunctional Co/H-ZSM-5 zeolites were also investigated. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Assessing the performance of dispersionless and dispersion-accounting methods: helium interaction with cluster models of the TiO2(110) surface.

PubMed

de Lara-Castells, María Pilar; Stoll, Hermann; Mitrushchenkov, Alexander O

2014-08-21

As a prototypical dispersion-dominated physisorption problem, we analyze here the performance of dispersionless and dispersion-accounting methodologies on the helium interaction with cluster models of the TiO2(110) surface. A special focus has been given to the dispersionless density functional dlDF and the dlDF+Das construction for the total interaction energy (K. Pernal, R. Podeswa, K. Patkowski, and K. Szalewicz, Phys. Rev. Lett. 2009, 109, 263201), where Das is an effective interatomic pairwise functional form for the dispersion. Likewise, the performance of symmetry-adapted perturbation theory (SAPT) method is evaluated, where the interacting monomers are described by density functional theory (DFT) with the dlDF, PBE, and PBE0 functionals. Our benchmarks include CCSD(T)-F12b calculations and comparative analysis on the nuclear bound states supported by the He-cluster potentials. Moreover, intra- and intermonomer correlation contributions to the physisorption interaction are analyzed through the method of increments (H. Stoll, J. Chem. Phys. 1992, 97, 8449) at the CCSD(T) level of theory. This method is further applied in conjunction with a partitioning of the Hartree-Fock interaction energy to estimate individual interaction energy components, comparing them with those obtained using the different SAPT(DFT) approaches. The cluster size evolution of dispersionless and dispersion-accounting energy components is then discussed, revealing the reduced role of the dispersionless interaction and intramonomer correlation when the extended nature of the surface is better accounted for. On the contrary, both post-Hartree-Fock and SAPT(DFT) results clearly demonstrate the high-transferability character of the effective pairwise dispersion interaction whatever the cluster model is. Our contribution also illustrates how the method of increments can be used as a valuable tool not only to achieve the accuracy of CCSD(T) calculations using large cluster models but also to evaluate the performance of SAPT(DFT) methods for the physically well-defined contributions to the total interaction energy. Overall, our work indicates the excellent performance of a dlDF+Das approach in which the parameters are optimized using the smallest cluster model of the target surface to treat van der Waals adsorbate-surface interactions.

Constraints on dark matter annihilation in clusters of galaxies with the Fermi large area telescope

DOE PAGES

Ackermann, M.; Ajello, M.; Allafort, A.; ...

2010-05-20

Nearby clusters and groups of galaxies are potentially bright sources of high-energy gamma-ray emission resulting from the pair-annihilation of dark matter particles. However, no significant gamma-ray emission has been detected so far from clusters in the first 11 months of observations with the Fermi Large Area Telescope. We interpret this non-detection in terms of constraints on dark matter particle properties. In particular for leptonic annihilation final states and particle masses greater than ~ 200 GeV, gamma-ray emission from inverse Compton scattering of CMB photons is expected to dominate the dark matter annihilation signal from clusters, and our gamma-ray limits excludemore » large regions of the parameter space that would give a good fit to the recent anomalous Pamela and Fermi-LAT electron-positron measurements. We also present constraints on the annihilation of more standard dark matter candidates, such as the lightest neutralino of supersymmetric models. The constraints are particularly strong when including the fact that clusters are known to contain substructure at least on galaxy scales, increasing the expected gamma-ray flux by a factor of ~ 5 over a smooth-halo assumption. Here, we also explore the effect of uncertainties in cluster dark matter density profiles, finding a systematic uncertainty in the constraints of roughly a factor of two, but similar overall conclusions. Finally, in this work, we focus on deriving limits on dark matter models; a more general consideration of the Fermi-LAT data on clusters and clusters as gamma-ray sources is forthcoming.« less

In Situ Scanning Tunneling Microscopy Topography Changes of Gold (111) in Aqueous Sulfuric Acid Produced by Electrochemical Surface Oxidation and Reduction and Relaxation Phenomena

NASA Astrophysics Data System (ADS)

Pasquale, M. A.; Nieto, F. J. Rodríguez; Arvia, A. J.

The electrochemical formation and reduction of O-layers on gold (111) films in 1 m sulfuric acid under different potentiodynamic routines are investigated utilizing in situ scanning tunneling microscopy. The surface dynamics is interpreted considering the anodic and cathodic reaction pathways recently proposed complemented with concurrent relaxation phenomena occurring after gold (111) lattice mild disruption (one gold atom deep) and moderate disruption (several atoms deep). The dynamics of both oxidized and reduced gold topographies depends on the potentiodynamic routine utilized to form OH/O surface species. The topography resulting from a mild oxidative disruption is dominated by quasi-2D holes and hillocks of the order of 5 nm, involving about 500-600 gold atoms each, and their coalescence. A cooperative turnover process at the O-layer, in which the anion ad-layer and interfacial water play a key role, determines the oxidized surface topography. The reduction of these O-layers results in gold clusters, their features depending on the applied potential routine. A moderate oxidative disruption produces a surface topography of hillocks and holes several gold atoms high and deep, respectively. The subsequent reduction leads to a spinodal gold pattern. Concurrent coalescence appears to be the result of an Ostwald ripening that involves the surface diffusion of both gold atoms and clusters. These processes produce an increase in surface roughness and an incipient gold faceting. The dynamics of different topographies can be qualitatively explained employing the arguments from colloidal science theory. For 1.1 V ≤ E ≅ Epzc weak electrostatic repulsions favor gold atom/cluster coalescence, whereas for E < Epzc the attenuated electrostatic repulsions among gold surfaces stabilize small clusters over the substrate producing string-like patterns.

Patterns of victimization between and within peer clusters in a high school social network.

PubMed

Swartz, Kristin; Reyns, Bradford W; Wilcox, Pamela; Dunham, Jessica R

2012-01-01

This study presents a descriptive analysis of patterns of violent victimization between and within the various cohesive clusters of peers comprising a sample of more than 500 9th-12th grade students from one high school. Social network analysis techniques provide a visualization of the overall friendship network structure and allow for the examination of variation in victimization across the various peer clusters within the larger network. Social relationships among clusters with varying levels of victimization are also illustrated so as to provide a sense of possible spatial clustering or diffusion of victimization across proximal peer clusters. Additionally, to provide a sense of the sorts of peer clusters that support (or do not support) victimization, characteristics of clusters at both the high and low ends of the victimization scale are discussed. Finally, several of the peer clusters at both the high and low ends of the victimization continuum are "unpacked", allowing examination of within-network individual-level differences in victimization for these select clusters.

From Head to Sword: The Clustering Properties of Stars in Orion

NASA Astrophysics Data System (ADS)

Gomez, Mercedes; Lada, Charles J.

1998-04-01

We investigate the structure in the spatial distributions of optically selected samples of young stars in the Head (lambda Orionis) and in the Sword (Orion A) regions of the constellation of Orion with the aid of stellar surface density maps and the two-point angular correlation function. The distributions of young stars in both regions are found to be nonrandom and highly clustered. Stellar surface density maps reveal three distinct clusters in the lambda Ori region. The two-point correlation function displays significant features at angular scales that correspond to the radii and separations of the three clusters identified in the surface density maps. Most young stars in the lambda Ori region (~80%) are presently found within these three clusters, consistent with the idea that the majority of young stars in this region were formed in dense protostellar clusters that have significantly expanded since their formation. Over a scale of ~0.05d-0.5d the correlation function is well described by a single power law that increases smoothly with decreasing angular scale. This suggests that, within the clusters, the stars either are themselves hierarchically clustered or have a volume density distribution that falls steeply with radius. The relative lack of Hα emission-line stars in the one cluster in this region that contains OB stars suggests a timescale for emission-line activity of less than 4 Myr around late-type stars in the cluster and may indicate that the lifetimes of protoplanetary disks around young stellar objects are reduced in clusters containing O stars. The spatial distribution of young stars in the Orion A region is considerably more complex. The angular correlation function of the OB stars (which are mostly foreground to the Orion A molecular cloud) is very similar to that of the Hα stars (which are located mostly within the molecular cloud) and significantly different from that of the young stars in the lambda Ori region. This suggests that, although spatially separated, both populations in the Orion A region may have originated from a similar fragmentation process. Stellar surface density maps and modeling of the angular correlation function suggest that somewhat less than half of the OB and Hα stars in the Orion A cloud are presently within well-defined stellar clusters. Although all the OB stars could have originated in rich clusters, a significant fraction of the Hα stars appear to have formed outside such clusters in a more spatially dispersed manner. The close similarity of the angular correlation functions of the OB and Hα stars toward the molecular cloud, in conjunction with the earlier indications of a relatively high star formation rate and high gas pressure in this cloud, is consistent with the idea that older, foreground OB stars triggered the current episode of star formation in the Orion A cloud. One of the OB clusters (Upper Sword) that is foreground to the cloud does not appear to be associated with any of the clusterings of emission-line stars, again suggesting a timescale (<4 Myr) for emission-line activity and disk lifetimes around late-type stars born in OB clusters.

Distributive Education Competency-Based Curriculum Models by Occupational Clusters. Final Report.

ERIC Educational Resources Information Center

Davis, Rodney E.; Husted, Stewart W.

To meet the needs of distributive education teachers and students, a project was initiated to develop competency-based curriculum models for marketing and distributive education clusters. The models which were developed incorporate competencies, materials and resources, teaching methodologies/learning activities, and evaluative criteria for the…

78 FR 54178 - Virginia: Final Authorization of State Hazardous Waste Management Program Revisions

Federal Register 2010, 2011, 2012, 2013, 2014

2013-09-03

...] Perform inspections, and require monitoring, tests, analyses or reports; [cir] Enforce RCRA requirements... (revision Federal Register Analogous Virginia checklists \\1\\) authority RCRA Cluster XVII Hazardous Waste... Cluster XVIII Regulation of Oil-Bearing 73 FR 57, January 9 VAC Sec. Sec. 20- Hazardous Secondary...

Accounting Cluster Demonstration Program at Aloha High School. Final Report.

ERIC Educational Resources Information Center

Beaverton School District 48, OR.

A model high school accounting cluster program was planned, developed, implemented, and evaluated in the Beaverton, Oregon, school district. The curriculum was developed with the help of representatives from the accounting occupations in the Portland metropolitan area. Through management interviews, identification of on-the job requirements, and…

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

A Survey on Clustering Routing Protocols in Wireless Sensor Networks

PubMed Central

Liu, Xuxun

2012-01-01

The past few years have witnessed increased interest in the potential use of wireless sensor networks (WSNs) in a wide range of applications and it has become a hot research area. Based on network structure, routing protocols in WSNs can be divided into two categories: flat routing and hierarchical or clustering routing. Owing to a variety of advantages, clustering is becoming an active branch of routing technology in WSNs. In this paper, we present a comprehensive and fine grained survey on clustering routing protocols proposed in the literature for WSNs. We outline the advantages and objectives of clustering for WSNs, and develop a novel taxonomy of WSN clustering routing methods based on complete and detailed clustering attributes. In particular, we systematically analyze a few prominent WSN clustering routing protocols and compare these different approaches according to our taxonomy and several significant metrics. Finally, we summarize and conclude the paper with some future directions. PMID:23112649

A survey on clustering routing protocols in wireless sensor networks.

PubMed

Liu, Xuxun

2012-01-01

The past few years have witnessed increased interest in the potential use of wireless sensor networks (WSNs) in a wide range of applications and it has become a hot research area. Based on network structure, routing protocols in WSNs can be divided into two categories: flat routing and hierarchical or clustering routing. Owing to a variety of advantages, clustering is becoming an active branch of routing technology in WSNs. In this paper, we present a comprehensive and fine grained survey on clustering routing protocols proposed in the literature for WSNs. We outline the advantages and objectives of clustering for WSNs, and develop a novel taxonomy of WSN clustering routing methods based on complete and detailed clustering attributes. In particular, we systematically analyze a few prominent WSN clustering routing protocols and compare these different approaches according to our taxonomy and several significant metrics. Finally, we summarize and conclude the paper with some future directions.

Excitons in Potassium Bromide: A Study using Embedded Time-dependent Density Functional Theory and Equation-of-Motion Coupled Cluster Methods

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

Govind, Niranjan; Sushko, Petr V.; Hess, Wayne P.

2009-03-05

We present a study of the electronic excitations in insulating materials using an embedded- cluster method. The excited states of the embedded cluster are studied systematically using time-dependent density functional theory (TDDFT) and high-level equation-of-motion coupled cluster (EOMCC) methods. In particular, we have used EOMCC models with singles and doubles (EOMCCSD) and two approaches which account for the e®ect of triply excited con¯gurations in non-iterative and iterative fashions. We present calculations of the lowest surface excitations of the well-studied potassium bromide (KBr) system and compare our results with experiment. The bulk-surface exciton shift is also calculated at the TDDFT levelmore » and compared with experiment.« less

Collective Yu-Shiba-Rusinov states in magnetic clusters at superconducting surfaces

NASA Astrophysics Data System (ADS)

Körber, Simon; Trauzettel, Björn; Kashuba, Oleksiy

2018-05-01

We study the properties of collective Yu-Shiba-Rusinov (YSR) states generated by multiple magnetic adatoms (clusters) placed on the surface of a superconductor. For magnetic clusters with equal distances between their constituents, we demonstrate the formation of effectively spin-unpolarized YSR states with subgap energies independent of the spin configuration of the magnetic impurities. We solve the problem analytically for arbitrary spin structure and analyze both spin-polarized (dispersive energy levels) and spin-unpolarized (pinned energy levels) solutions. While the energies of the spin-polarized solutions can be characterized solely by the net magnetic moment of the cluster, the wave functions of the spin-unpolarized solutions effectively decouple from it. This decoupling makes them stable against thermal fluctuation and detectable in scanning tunneling microscopy experiments.

VizieR Online Data Catalog: Full spectroscopic data release of the SPT-GMOS (Bayliss+, 2016)

NASA Astrophysics Data System (ADS)

Bayliss, M. B.; Ruel, J.; Stubbs, C. W.; Allen, S. W.; Applegate, D. E.; Ashby, M. L. N.; Bautz, M.; Benson, B. A.; Bleem, L. E.; Bocquet, S.; Brodwin, M.; Capasso, R.; Carlstrom, J. E.; Chang, C. L.; Chiu, I.; Cho, H.-M.; Clocchiatti, A.; Crawford, T. M.; Crites, A. T.; de Haan, T.; Desai, S.; Dietrich, J. P.; Dobbs, M. A.; Doucouliagos, A. N.; Foley, R. J.; Forman, W. R.; Garmire, G. P.; George, E. M.; Gladders, M. D.; Gonzalez, A. H.; Gupta, N.; Halverson, N. W.; Hlavacek-Larrondo, J.; Hoekstra, H.; Holder, G. P.; Holzapfel, W. L.; Hou, Z.; Hrubes, J. D.; Huang, N.; Jones, C.; Keisler, R.; Knox, L.; Lee, A. T.; Leitch, E. M.; von der Linden, A.; Luong-van, D.; Mantz, A.; Marrone, D. P.; McDonald, M.; McMahon, J. J.; Meyer, S. S.; Mocanu, L. M.; Mohr, J. J.; Murray, S. S.; Padin, S.; Pryke, C.; Rapetti, D.; Reichardt, C. L.; Rest, A.; Ruhl, J. E.; Saliwanchik, B. R.; Saro, A.; Sayre, J. T.; Schaffer, K. K.; Schrabback, T.; Shirokoff, E.; Song, J.; Spieler, H. G.; Stalder, B.; Stanford, S. A.; Staniszewski, Z.; Stark, A. A.; Story, K. T.; Vanderlinde, K.; Vieira, J. D.; Vikhlinin, A.; Williamson, R.; Zenteno, A.

2016-11-01

The data presented in this paper follow the same observational design described by Ruel et al. (2014ApJ...792...45R). The final Gemini-S observing allocation for SPT-GMOS concluded at the end of the 2015B semester. Over the course of the entire survey we observed 121 individual spectroscopic masks targeting 62 SPT-SZ galaxy clusters (see table 1). All final data products from SPT-GMOS are publicly released via the Harvard Dataverse Network (http://dataverse.harvard.edu/dataverse/SPT_Clusters). The galaxy clusters observed in the SPT-GMOS are all drawn from the SPT-SZ survey, completed in 2011 November. The full SPT-SZ survey covered approximately 2500deg2 of the southern sky at 95, 150, and 220GHz with an angular resolution of ~1'. (4 data files).

DCE: A Distributed Energy-Efficient Clustering Protocol for Wireless Sensor Network Based on Double-Phase Cluster-Head Election.

PubMed

Han, Ruisong; Yang, Wei; Wang, Yipeng; You, Kaiming

2017-05-01

Clustering is an effective technique used to reduce energy consumption and extend the lifetime of wireless sensor network (WSN). The characteristic of energy heterogeneity of WSNs should be considered when designing clustering protocols. We propose and evaluate a novel distributed energy-efficient clustering protocol called DCE for heterogeneous wireless sensor networks, based on a Double-phase Cluster-head Election scheme. In DCE, the procedure of cluster head election is divided into two phases. In the first phase, tentative cluster heads are elected with the probabilities which are decided by the relative levels of initial and residual energy. Then, in the second phase, the tentative cluster heads are replaced by their cluster members to form the final set of cluster heads if any member in their cluster has more residual energy. Employing two phases for cluster-head election ensures that the nodes with more energy have a higher chance to be cluster heads. Energy consumption is well-distributed in the proposed protocol, and the simulation results show that DCE achieves longer stability periods than other typical clustering protocols in heterogeneous scenarios.

An effective fuzzy kernel clustering analysis approach for gene expression data.

PubMed

Sun, Lin; Xu, Jiucheng; Yin, Jiaojiao

2015-01-01

Fuzzy clustering is an important tool for analyzing microarray data. A major problem in applying fuzzy clustering method to microarray gene expression data is the choice of parameters with cluster number and centers. This paper proposes a new approach to fuzzy kernel clustering analysis (FKCA) that identifies desired cluster number and obtains more steady results for gene expression data. First of all, to optimize characteristic differences and estimate optimal cluster number, Gaussian kernel function is introduced to improve spectrum analysis method (SAM). By combining subtractive clustering with max-min distance mean, maximum distance method (MDM) is proposed to determine cluster centers. Then, the corresponding steps of improved SAM (ISAM) and MDM are given respectively, whose superiority and stability are illustrated through performing experimental comparisons on gene expression data. Finally, by introducing ISAM and MDM into FKCA, an effective improved FKCA algorithm is proposed. Experimental results from public gene expression data and UCI database show that the proposed algorithms are feasible for cluster analysis, and the clustering accuracy is higher than the other related clustering algorithms.

Suppression of vacancy cluster growth in concentrated solid solution alloys

DOE PAGES

Zhao, Shijun; Velisa, Gihan; Xue, Haizhou; ...

2016-12-13

Large vacancy clusters, such as stacking-fault tetrahedra, are detrimental vacancy-type defects in ion-irradiated structural alloys. Suppression of vacancy cluster formation and growth is highly desirable to improve the irradiation tolerance of these materials. In this paper, we demonstrate that vacancy cluster growth can be inhibited in concentrated solid solution alloys by modifying cluster migration pathways and diffusion kinetics. The alloying effects of Fe and Cr on the migration of vacancy clusters in Ni concentrated alloys are investigated by molecular dynamics simulations and ion irradiation experiment. While the diffusion coefficients of small vacancy clusters in Ni-based binary and ternary solid solutionmore » alloys are higher than in pure Ni, they become lower for large clusters. This observation suggests that large clusters can easily migrate and grow to very large sizes in pure Ni. In contrast, cluster growth is suppressed in solid solution alloys owing to the limited mobility of large vacancy clusters. Finally, the differences in cluster sizes and mobilities in Ni and in solid solution alloys are consistent with the results from ion irradiation experiments.« less

Kinetics of Aggregation with Choice

DOE PAGES

Ben-Naim, Eli; Krapivsky, Paul

2016-12-01

Here we generalize the ordinary aggregation process to allow for choice. In ordinary aggregation, two random clusters merge and form a larger aggregate. In our implementation of choice, a target cluster and two candidate clusters are randomly selected and the target cluster merges with the larger of the two candidate clusters.We study the long-time asymptotic behavior and find that as in ordinary aggregation, the size density adheres to the standard scaling form. However, aggregation with choice exhibits a number of different features. First, the density of the smallest clusters exhibits anomalous scaling. Second, both the small-size and the large-size tailsmore » of the density are overpopulated, at the expense of the density of moderate-size clusters. Finally, we also study the complementary case where the smaller candidate cluster participates in the aggregation process and find an abundance of moderate clusters at the expense of small and large clusters. Additionally, we investigate aggregation processes with choice among multiple candidate clusters and a symmetric implementation where the choice is between two pairs of clusters.« less

Charging and hybridization in the finite cluster model

NASA Technical Reports Server (NTRS)

Bauschlicher, C. W., Jr.; Bagus, P. S.; Nelin, C. J.

1984-01-01

Cluster wavefunctions which have appropriate hybridization and polarization lead to reasonable properties for the interaction of an adsorbate with a solid surface. However, for Al clusters, it was found that the atomic change distribution is not uniform. The finite cluster size leads to changes not representative for an extended system. This effect appears to be dependent on the particular materials being studied; it does not occur in all cases.

A high fat diet containing saturated but not unsaturated fatty acids enhances T cell receptor clustering on the nanoscale.

PubMed

Shaikh, Saame Raza; Boyle, Sarah; Edidin, Michael

2015-09-01

Cell culture studies show that the nanoscale lateral organization of surface receptors, their clustering or dispersion, can be altered by changing the lipid composition of the membrane bilayer. However, little is known about similar changes in vivo, which can be effected by changing dietary lipids. We describe the use of a newly developed method, k-space image correlation spectroscopy, kICS, for analysis of quantum dot fluorescence to show that a high fat diet can alter the nanometer-scale clustering of the murine T cell receptor, TCR, on the surface of naive CD4(+) T cells. We found that diets enriched primarily in saturated fatty acids increased TCR nanoscale clustering to a level usually seen only on activated cells. Diets enriched in monounsaturated or n-3 polyunsaturated fatty acids had no effect on TCR clustering. Also none of the high fat diets affected TCR clustering on the micrometer scale. Furthermore, the effect of the diets was similar in young and middle aged mice. Our data establish proof-of-principle that TCR nanoscale clustering is sensitive to the composition of dietary fat. Copyright © 2015 Elsevier Ltd. All rights reserved.

Structure and stability of small Li2 +(X2Σ+ g )-Xen (n = 1-6) clusters

NASA Astrophysics Data System (ADS)

Saidi, Sameh; Ghanmi, Chedli; Berriche, Hamid

2014-04-01

We have studied the structure and stability of the Li2 +(X2Σ+ g )Xe n ( n = 1-6) clusters for special symmetry groups. The potential energy surfaces of these clusters, are described using an accurate ab initio approach based on non-empirical pseudopotential, parameterized l-dependent polarization potential and analytic potential forms for the Li+Xe and Xe-Xe interactions. The pseudopotential technique has reduced the number of active electrons of Li2 +(X2Σ+ g )-Xe n ( n = 1-6) clusters to only one electron, the Li valence electron. The core-core interactions for Li+Xe are included using accurate CCSD(T) potential fitted using the analytical form of Tang and Toennies. For the Xe-Xe potential interactions we have used the analytical form of Lennard Jones (LJ6 - 12). The potential energy surfaces of the Li2 +(X2Σ+ g )Xe n ( n = 1-6) clusters are performed for a fixed distance of the Li2 +(X2Σ+ g ) alkali dimer, its equilibrium distance. They are used to extract information on the stability of the Li2 +(X2Σ+ g Xe n ( n = 1-6) clusters. For each n, the stability of the different isomers is examined by comparing their potential energy surfaces. Moreover, we have determined the quantum energies ( D 0), the zero-point-energies (ZPE) and the ZPE%. To our best knowledge, there are neither experimental nor theoretical works realized for the Li2 +(X2Σ+ g Xe n ( n = 1-6) clusters, our results are presented for the first time.

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.

Evolution of the properties of Al(n)N(n) clusters with size.

PubMed

Costales, Aurora; Blanco, M A; Francisco, E; Pandey, Ravindra; Martín Pendás, A

2005-12-29

A global optimization of stoichiometric (AlN)(n) clusters (n = 1-25, 30, 35, ..., 95, 100) has been performed using the basin-hopping (BH) method and describing the interactions with simple and yet realistic interatomic potentials. The results for the smaller isomers agree with those of previous electronic structure calculations, thus validating the present scheme. The lowest-energy isomers found can be classified in three different categories according to their structural motifs: (i) small clusters (n = 2-5), with planar ring structures and 2-fold coordination, (ii) medium clusters (n = 6-40), where a competition between stacked rings and globular-like empty cages exists, and (iii) large clusters (n > 40), large enough to mix different elements of the previous stage. All the atoms in small and medium-sized clusters are in the surface, while large clusters start to display interior atoms. Large clusters display a competition between tetrahedral and octahedral-like features: the former lead to a lower energy interior in the cluster, while the latter allow for surface terminations with a lower energy. All of the properties studied present different regimes according to the above classification. It is of particular interest that the local properties of the interior atoms do converge to the bulk limit. The isomers with n = 6 and 12 are specially stable with respect to the gain or loss of AlN molecules.

Correlated proton-electron hole dynamics in protonated water clusters upon extreme ultraviolet photoionization

PubMed Central

Li, Zheng; Vendrell, Oriol

2016-01-01

The ultrafast nuclear and electronic dynamics of protonated water clusters H+(H2O)n after extreme ultraviolet photoionization is investigated. In particular, we focus on cluster cations with n = 3, 6, and 21. Upon ionization, two positive charges are present in the cluster related to the excess proton and the missing electron, respectively. A correlation is found between the cluster's geometrical conformation and initial electronic energy with the size of the final fragments produced. For situations in which the electron hole and proton are initially spatially close, the two entities become correlated and separate in a time-scale of 20 to 40 fs driven by strong non-adiabatic effects. PMID:26798842

Concept design and cluster control of advanced space connectable intelligent microsatellite

NASA Astrophysics Data System (ADS)

Wang, Xiaohui; Li, Shuang; She, Yuchen

2017-12-01

In this note, a new type of advanced space connectable intelligent microsatellite is presented to extend the range of potential application of microsatellite and improve the efficiency of cooperation. First, the overall concept of the micro satellite cluster is described, which is characterized by autonomously connecting with each other and being able to realize relative rotation through the external interfaces. Second, the multi-satellite autonomous assembly algorithm and control algorithm of the cluster motion are developed to make the cluster system combine into a variety of configurations in order to achieve different types of functionality. Finally, the design of the satellite cluster system is proposed, and the possible applications are discussed.

Southern Oscillation in surface circulation and climate over the tropical Atlantic, eastern Pacific, and Indian Oceans as captured by cluster analysis

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

Wolter, K.

Clusters of sea level pressure (SLP), surface wind, cloudiness, and sea surface temperature (SST) in the domain of the tropical Atlantic, eastern Pacific, and Indian Oceans are introduced and discussed in terms of general circulation and climate. They appear to capture well the large-scale degrees of freedom of the seasonal fields. In the Atlantic, and, to a lesser extent, in the eastern Pacific, most analyzed fields group into zonally oriented trade wind clusters. These are separated distinctly by the near-equatorial trough axis. By contrast, the Indian Ocean features strong interhemispheric connections associations with the monsoon systems of boreal summer and,more » to a lesser degree, of boreal winter. The usefulness of clusters thus established is elucidated with respect to the Southern Oscillation (SO). General circulation changes associated with this planetary pressure seesaw are deduced from the correlation maps of surface field clusters for January/February and July/August. During the positive SO phase (i.e., anomalously high pressure over the eastern Pacific and anomalously low pressure over Indonesia), both the Atlantic and eastern Pacific near-equatorial troughs are inferred to be shifted towards the north from July/August SLP, wind, and cloudiness fields. While eastern Pacific trade winds are weakened in both seasons in the positive PO phase, the Atlantic trades appear strengthened at the same time in the winter hemisphere only. Over the Indian Ocean, the monsoon circulation seems to be strengthened during the positive SO phase, with the summer monsoon displaying a more complex picture. Its SLP, cloudiness, and SST fields support an enhanced southwest monsoon, while its surface winds appear largely inconclusive. SST is lowered during the positive SO phase in all three tropical oceans.« less

Inhibition of Protein Aggregation: Supramolecular Assemblies of Arginine Hold the Key

PubMed Central

Das, Utpal; Hariprasad, Gururao; Ethayathulla, Abdul S.; Manral, Pallavi; Das, Taposh K.; Pasha, Santosh; Mann, Anita; Ganguli, Munia; Verma, Amit K.; Bhat, Rajiv; Chandrayan, Sanjeev Kumar; Ahmed, Shubbir; Sharma, Sujata; Kaur, Punit; Singh, Tej P.; Srinivasan, Alagiri

2007-01-01

Background Aggregation of unfolded proteins occurs mainly through the exposed hydrophobic surfaces. Any mechanism of inhibition of this aggregation should explain the prevention of these hydrophobic interactions. Though arginine is prevalently used as an aggregation suppressor, its mechanism of action is not clearly understood. We propose a mechanism based on the hydrophobic interactions of arginine. Methodology We have analyzed arginine solution for its hydrotropic effect by pyrene solubility and the presence of hydrophobic environment by 1-anilino-8-naphthalene sulfonic acid fluorescence. Mass spectroscopic analyses show that arginine forms molecular clusters in the gas phase and the cluster composition is dependent on the solution conditions. Light scattering studies indicate that arginine exists as clusters in solution. In the presence of arginine, the reverse phase chromatographic elution profile of Alzheimer's amyloid beta 1-42 (Aβ1-42) peptide is modified. Changes in the hydrodynamic volume of Aβ1-42 in the presence of arginine measured by size exclusion chromatography show that arginine binds to Aβ1-42. Arginine increases the solubility of Aβ1-42 peptide in aqueous medium. It decreases the aggregation of Aβ1-42 as observed by atomic force microscopy. Conclusions Based on our experimental results we propose that molecular clusters of arginine in aqueous solutions display a hydrophobic surface by the alignment of its three methylene groups. The hydrophobic surfaces present on the proteins interact with the hydrophobic surface presented by the arginine clusters. The masking of hydrophobic surface inhibits protein-protein aggregation. This mechanism is also responsible for the hydrotropic effect of arginine on various compounds. It is also explained why other amino acids fail to inhibit the protein aggregation. PMID:18000547

A Wide-Field Photometric Survey for Extratidal Tails Around Five Metal-Poor Globular Clusters in the Galactic Halo

NASA Astrophysics Data System (ADS)

Chun, Sang-Hyun; Kim, Jae-Woo; Sohn, Sangmo T.; Park, Jang-Hyun; Han, Wonyong; Kim, Ho-Il; Lee, Young-Wook; Lee, Myung Gyoon; Lee, Sang-Gak; Sohn, Young-Jong

2010-02-01

Wide-field deep g'r'i' images obtained with the Megacam of the Canada-France-Hawaii Telescope are used to investigate the spatial configuration of stars around five metal-poor globular clusters M15, M30, M53, NGC 5053, and NGC 5466, in a field-of-view ~3°. Applying a mask filtering algorithm to the color-magnitude diagrams of the observed stars, we sorted cluster's member star candidates that are used to examine the characteristics of the spatial stellar distribution surrounding the target clusters. The smoothed surface density maps and the overlaid isodensity contours indicate that all of the five metal-poor globular clusters exhibit strong evidence of extratidal overdensity features over their tidal radii, in the form of extended tidal tails around the clusters. The orientations of the observed extratidal features show signatures of tidal tails tracing the clusters' orbits, inferred from their proper motions, and effects of dynamical interactions with the Galaxy. Our findings include detections of a tidal bridge-like feature and an envelope structure around the pair of globular clusters M53 and NGC 5053. The observed radial surface density profiles of target clusters have a deviation from theoretical King models, for which the profiles show a break at 0.5-0.7rt , extending the overdensity features out to 1.5-2rt . Both radial surface density profiles for different angular sections and azimuthal number density profiles confirm the overdensity features of tidal tails around the five metal-poor globular clusters. Our results add further observational evidence that the observed metal-poor halo globular clusters originate from an accreted satellite system, indicative of the merging scenario of the formation of the Galactic halo. Based on observations carried out at the Canada-France-Hawaii Telescope, operated by the National Research Council of Canada, the Centre National de la Recherche Scientifique de France, and the University of Hawaii. This is part of the Searching for the Galactic Halo project using the CFHT, organized by the Korea Astronomy and Space Science Institute.

An adaptive enhancement algorithm for infrared video based on modified k-means clustering

NASA Astrophysics Data System (ADS)

Zhang, Linze; Wang, Jingqi; Wu, Wen

2016-09-01

In this paper, we have proposed a video enhancement algorithm to improve the output video of the infrared camera. Sometimes the video obtained by infrared camera is very dark since there is no clear target. In this case, infrared video should be divided into frame images by frame extraction, in order to carry out the image enhancement. For the first frame image, which can be divided into k sub images by using K-means clustering according to the gray interval it occupies before k sub images' histogram equalization according to the amount of information per sub image, we used a method to solve a problem that final cluster centers close to each other in some cases; and for the other frame images, their initial cluster centers can be determined by the final clustering centers of the previous ones, and the histogram equalization of each sub image will be carried out after image segmentation based on K-means clustering. The histogram equalization can make the gray value of the image to the whole gray level, and the gray level of each sub image is determined by the ratio of pixels to a frame image. Experimental results show that this algorithm can improve the contrast of infrared video where night target is not obvious which lead to a dim scene, and reduce the negative effect given by the overexposed pixels adaptively in a certain range.

Antiphase boundaries on low-energy-ion bombarded Ge(001)

NASA Astrophysics Data System (ADS)

Zandvliet, H. J. W.; de Groot, E.

1997-01-01

Surface vacancy and adatom clusters have been created on Ge(001) by bombarding the surface with 800 eV argon ions at various substrate temperatures ranging from room temperature to 600 K. The vacancies preferentially annihilate at the ends rather than at the sides of the dimer rows, resulting in monolayer deep vacancy islands which are elongated in a direction of the dimer rows of the upper terrace. As vacancy islands nucleate and expand, the dimer rows in neighbouring vacancy islands need not, in general, align with each other. An antiphase boundary will develop if two growing vacancy islands meet, but their internal dimer rows are not in the same registry. In contrast to Si(001), where only one type of antiphase boundary is found, we have found three different types of antiphase boundaries on Ge(001). Higher dose (> several monolayers) room temperature ion bombardment followed by annealing at temperatures in the range 400-500 K results in a surface which contains a high density of valleys. In addition to the preference for the annihilation of dimer vacancies at descending versus ascending steps we also suggest that the development of antiphase boundaries drives the roughening of this surface. Finally, several atomic rearrangement events, which might be induced by the tunneling process, are observed after low-dose ion bombardment at room temperature.

Adaptive projection intensity adjustment for avoiding saturation in three-dimensional shape measurement

NASA Astrophysics Data System (ADS)

Chen, Chao; Gao, Nan; Wang, Xiangjun; Zhang, Zonghua

2018-03-01

Phase-based fringe projection methods have been commonly used for three-dimensional (3D) measurements. However, image saturation results in incorrect intensities in captured fringe pattern images, leading to phase and measurement errors. Existing solutions are complex. This paper proposes an adaptive projection intensity adjustment method to avoid image saturation and maintain good fringe modulation in measuring objects with a high range of surface reflectivities. The adapted fringe patterns are created using only one prior step of fringe-pattern projection and image capture. First, a set of phase-shifted fringe patterns with maximum projection intensity value of 255 and a uniform gray level pattern are projected onto the surface of an object. The patterns are reflected from and deformed by the object surface and captured by a digital camera. The best projection intensities corresponding to each saturated-pixel clusters are determined by fitting a polynomial function to transform captured intensities to projected intensities. Subsequently, the adapted fringe patterns are constructed using the best projection intensities at projector pixel coordinate. Finally, the adapted fringe patterns are projected for phase recovery and 3D shape calculation. The experimental results demonstrate that the proposed method achieves high measurement accuracy even for objects with a high range of surface reflectivities.

Small Au clusters on a defective MgO(1 0 0) surface

NASA Astrophysics Data System (ADS)

Barcaro, Giovanni; Fortunelli, Alessandro

2008-05-01

The lowest energy structures of small T]>rndm where rndm is a random number (Metropolis criterion), the new configuration is accepted, otherwise the old configuration is kept, and the process is iterated. For each size we performed 3-5 BH runs, each one composed of 20-25 Monte Carlo steps, using a value of 0.5 eV as kT in the Metropolis criterion. Previous experience [13-15] shows that this is sufficient to single out the global minimum for adsorbed clusters of this size, and that the BH approach is more efficient as a global optimization algorithm than other techniques such as simulated annealing [18]. The MgO support was described via an (Mg 12O 12) cluster embedded in an array of ±2.0 a.u. point charges and repulsive pseudopotentials on the positive charges in direct contact with the cluster (see Ref. [15] for more details on the method). The atoms of the oxide cluster and the point charges were located at the lattice positions of the MgO rock-salt bulk structure using the experimental lattice constant of 4.208 Å. At variance with the ), evaluated by subtracting the energy of the oxide surface and of the metal cluster, both frozen in their interacting configuration, from the value of the total energy of the system, and by taking the absolute value; (ii) the binding energy of the metal cluster (E), evaluated by subtracting the energy of the isolated metal atoms from the total energy of the metal cluster in its interacting configuration, and by taking the absolute value; (iii) the metal cluster distortion energy (E), which corresponds to the difference between the energy of the metal cluster in the configuration interacting with the surface minus the energy of the cluster in its lowest-energy gas-phase configuration (a positive quantity); (iv) the oxide distortion energy (ΔE), evaluated subtracting the energy of the relaxed isolated defected oxide from the energy of the isolated defected oxide in the interacting configuration; and (v) the total binding energy (E), which is the sum of the binding energy of the metal cluster, the adhesion energy and the oxide distortion energy (E=E+E-ΔE). Note that the total binding energy of gas-phase clusters in their global minima can be obtained by summing E+E.

Angle-Resolved Photoemission of Solvated Electrons in Sodium-Doped Clusters.

PubMed

West, Adam H C; Yoder, Bruce L; Luckhaus, David; Saak, Clara-Magdalena; Doppelbauer, Maximilian; Signorell, Ruth

2015-04-16

Angle-resolved photoelectron spectroscopy of the unpaired electron in sodium-doped water, methanol, ammonia, and dimethyl ether clusters is presented. The experimental observations and the complementary calculations are consistent with surface electrons for the cluster size range studied. Evidence against internally solvated electrons is provided by the photoelectron angular distribution. The trends in the ionization energies seem to be mainly determined by the degree of hydrogen bonding in the solvent and the solvation of the ion core. The onset ionization energies of water and methanol clusters do not level off at small cluster sizes but decrease slightly with increasing cluster size.

A 'first principles' potential energy surface for liquid water from VRT spectroscopy of water clusters.

PubMed

Goldman, Nir; Leforestier, Claude; Saykally, R J

2005-02-15

We present results of gas phase cluster and liquid water simulations from the recently determined VRT(ASP-W)III water dimer potential energy surface (the third fitting of the Anisotropic Site Potential with Woermer dispersion to vibration-rotation-tunnelling data). VRT(ASP-W)III is shown to not only be a model of high 'spectroscopic' accuracy for the water dimer, but also makes accurate predictions of vibrational ground-state properties for clusters up through the hexamer. Results of ambient liquid water simulations from VRT(ASP-W)III are compared with those from ab initio molecular dynamics, other potentials of 'spectroscopic' accuracy and with experiment. The results herein represent the first time to the authors' knowledge that a 'spectroscopic' potential surface is able to correctly model condensed phase properties of water.

Status of the Development of Low Cost Radiator for Surface Fission Power - II

NASA Technical Reports Server (NTRS)

Tarau, Calin; Maxwell, Taylor; Anderson, William G.; Wagner, Corey; Wrosch, Matthew; Briggs, Maxwell H.

2016-01-01

NASA Glenn Research Center (GRC) is developing fission power system technology for future Lunar and Martian surface power applications. The systems are envisioned in the 10 to 100kWe range and have an anticipated design life of 8 to 15 years with no maintenance. NASA GRC is currently setting up a 55 kWe non-nuclear system ground test in thermal-vacuum to validate technologies required to transfer reactor heat, convert the heat into electricity, reject waste heat, process the electrical output, and demonstrate overall system performance. The paper reports on the development of the heat pipe radiator to reject the waste heat from the Stirling convertors. Reducing the radiator mass, size, and cost is essential to the success of the program. To meet these goals, Advanced Cooling Technologies, Inc. (ACT) and Vanguard Space Technologies, Inc. (VST) are developing a single facesheet radiator with heat pipes directly bonded to the facesheet. The facesheet material is a graphite fiber reinforced composite (GFRC) and the heat pipes are titanium/water Variable Conductance Heat Pipes (VCHPs). By directly bonding a single facesheet to the heat pipes, several heavy and expensive components can be eliminated from the traditional radiator design such as, POCO"TM" foam saddles, aluminum honeycomb, and a second facesheet. As mentioned in previous papers by the authors, the final design of the waste heat radiator is described as being modular with independent GFRC panels for each heat pipe. The present paper reports on test results for a single radiator module as well as a radiator cluster consisting of eight integral modules. These tests were carried out in both ambient and vacuum conditions. While the vacuum testing of the single radiator module was performed in the ACT's vacuum chamber, the vacuum testing of the eight heat pipe radiator cluster took place in NASA GRC's vacuum chamber to accommodate the larger size of the cluster. The results for both articles show good agreement with the predictions and are presented in the paper.

Measuring the reactivity of a silicon-terminated probe

NASA Astrophysics Data System (ADS)

Sweetman, Adam; Stirling, Julian; Jarvis, Samuel Paul; Rahe, Philipp; Moriarty, Philip

2016-09-01

It is generally accepted that the exposed surfaces of silicon crystals are highly reactive due to the dangling bonds which protrude into the vacuum. However, surface reconstruction not only modifies the reactivity of bulk silicon crystals, but also plays a key role in determining the properties of silicon nanocrystals. In this study we probe the reactivity of silicon clusters at the end of a scanning probe tip by examining their interaction with closed-shell fullerene molecules. Counter to intuitive expectations, many silicon clusters do not react strongly with the fullerene cage, and we find that only specific highly oriented clusters have sufficient reactivity to break open the existing carbon-carbon bonds.

Melting of Cu nanoclusters by molecular dynamics simulation

NASA Astrophysics Data System (ADS)

Wang, Li; Zhang, Yanning; Bian, Xiufang; Chen, Ying

2003-04-01

We present a detailed molecular dynamics study of the melting of copper nanoclusters with up to 8628 atoms within the framework of the embedded-atom method. The finding indicates that there exists an intermediate nanocrystal regime above 456 atoms. The linear relation between the cluster size and its thermodynamics properties is obeyed in this regime. Melting first occurs at the surface of the clusters, leading to Tm, N= Tm,Bulk- αN-1/3, dropping from Tm,Bulk=1360 K to Tm,456=990 K. In addition, the size, surface energy as well as the root mean square displacement (RMSD) of the clusters in the intermediate regime have been investigated.

The Design, Synthesis, and Characterization of Open Sites on Metal Clusters

NASA Astrophysics Data System (ADS)

Nigra, Michael Mark

Coordinatively unsaturated corner and edge atoms have been hypothesized to have the highest activity of sites responsible for many catalytic reactions on a metal surface. Recent studies have validated this hypothesis in varied reaction systems. However, quantification of different types of coordinatively unsaturated sites, and elucidation of their individual catalytic rates has remained a largely unresolved challenge when understanding catalysis on metal surfaces. Yet such structure-function knowledge would be invaluable to the design of more active and selective metal-surface catalysts in the future. I investigated the catalytic contributions of undercoordinated sites such as corner and edge atoms are investigated in a model reaction system using organic ligands bound to the gold nanoparticle surface. The catalyst consisted of 4 nm gold nanoparticles on a metal oxide support, using resazurin to resorufin as a model reaction system. My results demonstrate that in this system, corner atom sites are the most undercoordinated sites, and are over an order of magnitude more active when compared to undercoordinated edge atom sites, while terrace sites remain catalytically inactive for the reduction reaction of resazurin to resorufin. Catalytic activity has been also demonstrated for calixarene-bound gold nanoparticles using the reduction of 4-nitrophenol. With the 4-nitrophenol reduction reaction, a comparative study was undertaken to compare calixarene phosphine and calixarene thiol bound 4 nm gold particles. The results of the study suggested that a leached site was responsible for catalysis and not sites on the original gold nanoparticles. Future experiments with calixarene bound gold clusters could investigate ligand effects in reactions where the active site is not a leached or aggregated gold species, possibly in oxidation reactions, where electron-rich gold is hypothesized to be a good catalyst. The results that emphasize the enhanced catalytic activity of undercoordinated sites led me to synthesize small gold clusters consisting of a high fraction of coordinatively unsaturated open sites. This was enabled through an approach that utilized bulky calix[4]arene ligands that are bound to a gold core. Since the size of the calix[4]arene ligand is commensurate with the size of the gold cluster core, the calix[4]arene ligand does not pack closely together on the gold cluster surface. This in turn results in areas of accessible gold atom sites between ligands. Additionally, these calix[4]arene ligands prevent cluster aggregation and electronically tune the gold core in a manner conceptually similar to enzymes affecting reactivity through organic side-chains acting as ligands. I quantified the number of open sites that result from this packing problem on the gold cluster surface, using fluorescence probe chemisorption experiments. The results of these chemisorption measurements support the mechanical model of accessibility whereby accessibility is not dependent on the identity of the functional group, whether it be calixarene phosphines or N-heterocyclic carbenes, bound to the gold surface, but rather to the relative radii of curvature of bound ligands and the gold cluster core. Additional materials characterization was completed with transmission electron microscopy in both bright-field imaging of zeolites, in MCM-22 and delaminated ITQ-2 and UCB-1 materials, and in dark field imaging of glucan coatings on oxide particles. These materials could prove to be interesting materials as to use as supports for the calixarene-bound metal clusters described above or for other metal clusters.

Change of Energy of the Cubic Subnanocluster of Iron Under Influence of Interstitial and Substitutional Atoms.

PubMed

Nedolya, Anatoliy V; Bondarenko, Natalya V

2016-12-01

Energy change of an iron face-centred cubic subnanocluster was evaluated using molecular mechanics method depending on the position of a carbon interstitial atom and substitutional atoms of nickel. Calculations of all possible positions of impurity atoms show that the energy change of the system are discrete and at certain positions of the atoms are close to continuous.In terms of energy, when all impurity atoms are on the same edge of an atomic cluster, their positions are more advantageous. The presence of nickel atoms on the edge of a cubic cluster resulted in decrease of potential barrier for a carbon atom and decrease in energy in the whole cluster. A similar drift of a carbon atom from central octahedral interstitial site to the surface in the direction <011> occurred under the influence of surface factors.Such configuration corresponds to decreasing symmetry and increasing the number of possible energy states of a subnanocluster, and it corresponds to the condition of spontaneous crystallization process in an isolated system.Taking into account accidental positions of the nickel atom in the iron cluster, such behaviour of the carbon atom can explain the mechanism of growth of a new phase and formation of new clusters in the presence of other kind of atoms because of surface influence.

A population of faint low surface brightness galaxies in the Perseus cluster core

NASA Astrophysics Data System (ADS)

Wittmann, Carolin; Lisker, Thorsten; Ambachew Tilahun, Liyualem; Grebel, Eva K.; Conselice, Christopher J.; Penny, Samantha; Janz, Joachim; Gallagher, John S.; Kotulla, Ralf; McCormac, James

2017-09-01

We present the detection of 89 low surface brightness (LSB), and thus low stellar density galaxy candidates in the Perseus cluster core, of the kind named 'ultra-diffuse galaxies', with mean effective V-band surface brightnesses 24.8-27.1 mag arcsec-2, total V-band magnitudes -11.8 to -15.5 mag, and half-light radii 0.7-4.1 kpc. The candidates have been identified in a deep mosaic covering 0.3 deg2, based on wide-field imaging data obtained with the William Herschel Telescope. We find that the LSB galaxy population is depleted in the cluster centre and only very few LSB candidates have half-light radii larger than 3 kpc. This appears consistent with an estimate of their tidal radius, which does not reach beyond the stellar extent even if we assume a high dark matter content (M/L = 100). In fact, three of our candidates seem to be associated with tidal streams, which points to their current disruption. Given that published data on faint LSB candidates in the Coma cluster - with its comparable central density to Perseus - show the same dearth of large objects in the core region, we conclude that these cannot survive the strong tides in the centres of massive clusters.

A novel artificial immune algorithm for spatial clustering with obstacle constraint and its applications.

PubMed

Sun, Liping; Luo, Yonglong; Ding, Xintao; Zhang, Ji

2014-01-01

An important component of a spatial clustering algorithm is the distance measure between sample points in object space. In this paper, the traditional Euclidean distance measure is replaced with innovative obstacle distance measure for spatial clustering under obstacle constraints. Firstly, we present a path searching algorithm to approximate the obstacle distance between two points for dealing with obstacles and facilitators. Taking obstacle distance as similarity metric, we subsequently propose the artificial immune clustering with obstacle entity (AICOE) algorithm for clustering spatial point data in the presence of obstacles and facilitators. Finally, the paper presents a comparative analysis of AICOE algorithm and the classical clustering algorithms. Our clustering model based on artificial immune system is also applied to the case of public facility location problem in order to establish the practical applicability of our approach. By using the clone selection principle and updating the cluster centers based on the elite antibodies, the AICOE algorithm is able to achieve the global optimum and better clustering effect.

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).

Clustering of Emerging Flux

NASA Technical Reports Server (NTRS)

Ruzmaikin, A.

1997-01-01

Observations show that newly emerging flux tends to appear on the Solar surface at sites where there is flux already. This results in clustering of solar activity. Standard dynamo theories do not predict this effect.

Do Ag{sub n} (up to n = 8) clusters retain their identity on graphite? Insights from first-principles calculations including dispersion interactions

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

Singh, Akansha; Sen, Prasenjit, E-mail: prasen@hri.res.in; Majumder, Chiranjib

Adsorption of pre-formed Ag{sub n} clusters for n = 1 − 8 on a graphite substrate is studied within the density functional theory employing the vdW-DF2 functional to treat dispersion interactions. Top sites above surface layer carbon atoms turn out to be most favorable for a Ag adatom, in agreement with experimental observations. The same feature is observed for clusters of almost all sizes which have the lowest energies when the Ag atoms are positioned over top sites. Most gas phase isomers retain their structures over the substrate, though a couple of them undergo significant distortions. Energetics of the adsorptionmore » can be understood in terms of a competition between energy cost of disturbing Ag–Ag bonds in the cluster and energy gain from Ag–C interactions at the surface. Ag{sub 3} turns out to be an exceptional candidate in this regard that undergoes significant structural distortion and has only two of the Ag atoms close to surface C atoms in its lowest energy structure.« less

Spatial model of the gecko foot hair: functional significance of highly specialized non-uniform geometry.

PubMed

Filippov, Alexander E; Gorb, Stanislav N

2015-02-06

One of the important problems appearing in experimental realizations of artificial adhesives inspired by gecko foot hair is so-called clusterization. If an artificially produced structure is flexible enough to allow efficient contact with natural rough surfaces, after a few attachment-detachment cycles, the fibres of the structure tend to adhere one to another and form clusters. Normally, such clusters are much larger than original fibres and, because they are less flexible, form much worse adhesive contacts especially with the rough surfaces. Main problem here is that the forces responsible for the clusterization are the same intermolecular forces which attract fibres to fractal surface of the substrate. However, arrays of real gecko setae are much less susceptible to this problem. One of the possible reasons for this is that ends of the seta have more sophisticated non-uniformly distributed three-dimensional structure than that of existing artificial systems. In this paper, we simulated three-dimensional spatial geometry of non-uniformly distributed branches of nanofibres of the setal tip numerically, studied its attachment-detachment dynamics and discussed its advantages versus uniformly distributed geometry.

The metallicity of the intracluster medium over cosmic time: further evidence for early enrichment

NASA Astrophysics Data System (ADS)

Mantz, Adam B.; Allen, Steven W.; Morris, R. Glenn; Simionescu, Aurora; Urban, Ondrej; Werner, Norbert; Zhuravleva, Irina

2017-12-01

We use Chandra X-ray data to measure the metallicity of the intracluster medium (ICM) in 245 massive galaxy clusters selected from X-ray and Sunyaev-Zel'dovich (SZ) effect surveys, spanning redshifts 0 < z < 1.2. Metallicities were measured in three different radial ranges, spanning cluster cores through their outskirts. We explore trends in these measurements as a function of cluster redshift, temperature and surface brightness 'peakiness' (a proxy for gas cooling efficiency in cluster centres). The data at large radii (0.5-1 r500) are consistent with a constant metallicity, while at intermediate radii (0.1-0.5 r500) we see a late-time increase in enrichment, consistent with the expected production and mixing of metals in cluster cores. In cluster centres, there are strong trends of metallicity with temperature and peakiness, reflecting enhanced metal production in the lowest entropy gas. Within the cool-core/sharply peaked cluster population, there is a large intrinsic scatter in central metallicity and no overall evolution, indicating significant astrophysical variations in the efficiency of enrichment. The central metallicity in clusters with flat surface brightness profiles is lower, with a smaller intrinsic scatter, but increases towards lower redshifts. Our results are consistent with other recent measurements of ICM metallicity as a function of redshift. They reinforce the picture implied by observations of uniform metal distributions in the outskirts of nearby clusters, in which most of the enrichment of the ICM takes place before cluster formation, with significant later enrichment taking place only in cluster centres, as the stellar populations of the central galaxies evolve.

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

Mantz, Adam B.; Allen, Steven W.; Morris, R. Glenn

Here, we use Chandra X-ray data to measure the metallicity of the intracluster medium (ICM) in 245 massive galaxy clusters selected from X-ray and Sunyaev–Zel'dovich (SZ) effect surveys, spanning redshifts 0 < z < 1.2. Metallicities were measured in three different radial ranges, spanning cluster cores through their outskirts. We explore trends in these measurements as a function of cluster redshift, temperature and surface brightness ‘peakiness’ (a proxy for gas cooling efficiency in cluster centres). The data at large radii (0.5–1 r500) are consistent with a constant metallicity, while at intermediate radii (0.1–0.5 r500) we see a late-time increase inmore » enrichment, consistent with the expected production and mixing of metals in cluster cores. In cluster centres, there are strong trends of metallicity with temperature and peakiness, reflecting enhanced metal production in the lowest entropy gas. Within the cool-core/sharply peaked cluster population, there is a large intrinsic scatter in central metallicity and no overall evolution, indicating significant astrophysical variations in the efficiency of enrichment. The central metallicity in clusters with flat surface brightness profiles is lower, with a smaller intrinsic scatter, but increases towards lower redshifts. Our results are consistent with other recent measurements of ICM metallicity as a function of redshift. They reinforce the picture implied by observations of uniform metal distributions in the outskirts of nearby clusters, in which most of the enrichment of the ICM takes place before cluster formation, with significant later enrichment taking place only in cluster centres, as the stellar populations of the central galaxies evolve.« less

Reconstruction of 3d Models from Point Clouds with Hybrid Representation

NASA Astrophysics Data System (ADS)

Hu, P.; Dong, Z.; Yuan, P.; Liang, F.; Yang, B.

2018-05-01

The three-dimensional (3D) reconstruction of urban buildings from point clouds has long been an active topic in applications related to human activities. However, due to the structures significantly differ in terms of complexity, the task of 3D reconstruction remains a challenging issue especially for the freeform surfaces. In this paper, we present a new reconstruction algorithm which allows the 3D-models of building as a combination of regular structures and irregular surfaces, where the regular structures are parameterized plane primitives and the irregular surfaces are expressed as meshes. The extraction of irregular surfaces starts with an over-segmented method for the unstructured point data, a region growing approach based the adjacent graph of super-voxels is then applied to collapse these super-voxels, and the freeform surfaces can be clustered from the voxels filtered by a thickness threshold. To achieve these regular planar primitives, the remaining voxels with a larger flatness will be further divided into multiscale super-voxels as basic units, and the final segmented planes are enriched and refined in a mutually reinforcing manner under the framework of a global energy optimization. We have implemented the proposed algorithms and mainly tested on two point clouds that differ in point density and urban characteristic, and experimental results on complex building structures illustrated the efficacy of the proposed framework.

Deformation twinning in irradiated ferritic/martensitic steels

NASA Astrophysics Data System (ADS)

Wang, K.; Dai, Y.; Spätig, P.

2018-04-01

Two different ferritic/martensitic steels were tensile tested to gain insight into the mechanisms of embrittlement induced by the combined effects of displacement damage and helium after proton/neutron irradiation in SINQ, the Swiss spallation neutron source. The irradiation conditions were in the range: 15.8-19.8 dpa (displacement per atom) with 1370-1750 appm He at 245-300 °C. All the samples fractured in brittle mode with intergranular or cleavage fracture surfaces when tested at room temperature (RT) or 300 °C. After tensile test, transmission electron microscopy (TEM) was employed to investigate the deformation microstructures. TEM-lamella samples were extracted directly below the intergranular fracture surfaces or cleavage surfaces by using the focused ion beam technique. Deformation twinning was observed in irradiated specimens at high irradiation dose. Only twins with {112} plane were observed in all of the samples. The average thickness of twins is about 40 nm. Twins initiated at the fracture surface, became gradually thinner with distance away from the fracture surface and finally stopped in the matrix. Novel features such as twin-precipitate interactions, twin-grain boundary and/or twin-lath boundary interactions were observed. Twinning bands were seen to be arrested by grain boundaries or large precipitates, but could penetrate martensitic lath boundaries. Unlike the case of defect free channels, small defect-clusters, dislocation loops and dense small helium bubbles were observed inside twins.

Raman spectroscopy of normal oral buccal mucosa tissues: study on intact and incised biopsies

NASA Astrophysics Data System (ADS)

Deshmukh, Atul; Singh, S. P.; Chaturvedi, Pankaj; Krishna, C. Murali

2011-12-01

Oral squamous cell carcinoma is one of among the top 10 malignancies. Optical spectroscopy, including Raman, is being actively pursued as alternative/adjunct for cancer diagnosis. Earlier studies have demonstrated the feasibility of classifying normal, premalignant, and malignant oral ex vivo tissues. Spectral features showed predominance of lipids and proteins in normal and cancer conditions, respectively, which were attributed to membrane lipids and surface proteins. In view of recent developments in deep tissue Raman spectroscopy, we have recorded Raman spectra from superior and inferior surfaces of 10 normal oral tissues on intact, as well as incised, biopsies after separation of epithelium from connective tissue. Spectral variations and similarities among different groups were explored by unsupervised (principal component analysis) and supervised (linear discriminant analysis, factorial discriminant analysis) methodologies. Clusters of spectra from superior and inferior surfaces of intact tissues show a high overlap; whereas spectra from separated epithelium and connective tissue sections yielded clear clusters, though they also overlap on clusters of intact tissues. Spectra of all four groups of normal tissues gave exclusive clusters when tested against malignant spectra. Thus, this study demonstrates that spectra recorded from the superior surface of an intact tissue may have contributions from deeper layers but has no bearing from the classification of a malignant tissues point of view.

Determination of the structures of small gold clusters on stepped magnesia by density functional calculations.

PubMed

Damianos, Konstantina; Ferrando, Riccardo

2012-02-21

The structural modifications of small supported gold clusters caused by realistic surface defects (steps) in the MgO(001) support are investigated by computational methods. The most stable gold cluster structures on a stepped MgO(001) surface are searched for in the size range up to 24 Au atoms, and locally optimized by density-functional calculations. Several structural motifs are found within energy differences of 1 eV: inclined leaflets, arched leaflets, pyramidal hollow cages and compact structures. We show that the interaction with the step clearly modifies the structures with respect to adsorption on the flat defect-free surface. We find that leaflet structures clearly dominate for smaller sizes. These leaflets are either inclined and quasi-horizontal, or arched, at variance with the case of the flat surface in which vertical leaflets prevail. With increasing cluster size pyramidal hollow cages begin to compete against leaflet structures. Cage structures become more and more favourable as size increases. The only exception is size 20, at which the tetrahedron is found as the most stable isomer. This tetrahedron is however quite distorted. The comparison of two different exchange-correlation functionals (Perdew-Burke-Ernzerhof and local density approximation) show the same qualitative trends. This journal is © The Royal Society of Chemistry 2012

Plasmon resonance hybridization in self-assembled copper nanoparticle clusters: efficient and precise localization of surface plasmon resonance (LSPR) sensing based on Fano resonances.

PubMed

Ahmadivand, Arash; Pala, Nezih

2015-01-01

In this work, we have investigated the hybridization of plasmon resonance modes in completely copper (Cu)-based subwavelength nanoparticle clusters from simple symmetric dimers to complex asymmetric self-assembled structures. The quality of apparent bonding and antibonding plasmon resonance modes for all of the clusters has been studied, and we examined the spectral response of each one of the proposed configurations numerically using the finite-difference time domain (FDTD) method. The effect of the geometric sizes of nanoparticles used and substrate refractive index on the cross-sectional profiles of each of the studied structures has been calculated and drawn. We proved that Fano-like resonance can be formed in Cu-based heptamer clusters as in analogous noble metallic particles (e.g., Au and Ag) by determining the coupling strength and interference between sub-radiant and super-radiant resonance modes. Employing certain Cu nanodiscs in designing an octamer structure, we measured the quality of the Fano dip formation along the scattering diagram. Accurate tuning of the geometric sizes for the Cu-based octamer yields an opportunity to observe isotropic, deep, and narrow Fano minima along the scattering profile that are in comparable condition with the response of other plasmonic metallic substances. Immersing investigated final Cu-based octamer in various liquids with different refractive indices, we determined the sensing accuracy of the cluster based on the performance of the Fano dip. Plotting a linear diagram of plasmon energy differences over the refractive index variations as a figure of merit (FoM), which we have quantified as 13.25. With this method, the precision of the completely Cu-based octamer is verified numerically using the FDTD tool. This study paves the way toward the use of Cu as an efficient, low-cost, and complementary metal-oxide semiconductor (CMOS)-compatible plasmonic material with optical properties that are similar to analogous plasmonic substances.

Distribution of Escherichia coli O157:H7 in ground beef: Assessing the clustering intensity for an industrial-scale grinder and a low and localized initial contamination.

PubMed

Loukiadis, Estelle; Bièche-Terrier, Clémence; Malayrat, Catherine; Ferré, Franck; Cartier, Philippe; Augustin, Jean-Christophe

2017-06-05

Undercooked ground beef is regularly implicated in food-borne outbreaks involving pathogenic Shiga toxin-producing Escherichia coli. The dispersion of bacteria during mixing processes is of major concern for quantitative microbiological risk assessment since clustering will influence the number of bacteria the consumers might get exposed to as well as the performance of sampling plans used to detect contaminated ground beef batches. In this study, batches of 25kg of ground beef were manufactured according to a process mimicking an industrial-scale grinding with three successive steps: primary grinding, mixing and final grinding. The ground beef batches were made with 100% of chilled trims or with 2/3 of chilled trims and 1/3 of frozen trims. Prior grinding, one beef trim was contaminated with approximately 10 6 -10 7 CFU of E. coli O157:H7 on a surface of 0.5cm 2 to reach a concentration of 10-100cells/g in ground beef. The E. coli O157:H7 distribution in ground beef was characterized by enumerating 60 samples (20 samples of 5g, 20 samples of 25g and 20 samples of 100g) and fitting a Poisson-gamma model to describe the variability of bacterial counts. The shape parameter of the gamma distribution, also known as the dispersion parameter reflecting the amount of clustering, was estimated between 1.0 and 1.6. This k-value of approximately 1 expresses a moderate level of clustering of bacterial cells in the ground beef. The impact of this clustering on the performance of sampling strategies was relatively limited in comparison to the classical hypothesis of a random repartition of pathogenic cells in mixed materials (purely Poisson distribution instead of Poisson-gamma distribution). Copyright © 2017 Elsevier B.V. All rights reserved.

Be Stars in M31

NASA Astrophysics Data System (ADS)

Peters, Matthew L.; Wisniewski, John; Choi, Yumi; Williams, Ben; Lomax, Jamie; Bjorkman, Karen; Durbin, Meredith; Johnson, Lent Cliff; Lewis, Alexia; Lutz, Julie; Sigut, Aaron; Wallach, Aislynn; Dalcanton, Julianne

2018-01-01

We identify Be candidate stars in M31 using two-epoch F625W + F658N photometry from HST/ACS+WFC3 combined with the Panchromatic Hubble Andromeda Treasury (PHAT) Catalog. Using the PHAT catalog allows us to extract stellar parameters such as surface temperature and gravity, thereby allowing us to identify the main sequence B type stars in the field of view. Be candidate stars are identified by comparing their HST narrow-band Hα excess magnitudes with that predicted by Kurucz spectra. We find 314 Be candidate stars out of 5699 B + Be candidate stars (5.51%) in our first epoch and 301 Be candidate stars out of 5769 B + Be candidate stars (5.22%) in our second epoch. Our Be fraction, while lower than that of the SMC, LMC, and MW, is possibly consistent with the fact the M31 has a higher metallicity than the other galaxies because Be fraction varies inversely with metallicity. We note that earlier spectral types have the largest Be fraction, and that the Be fraction strictly declines as the spectral type increases to later types. We then match our Be candidate stars with clusters, establishing that 39 of 314 are cluster stars in epoch one and 36 of 301 stars are cluster stars in epoch two. We assign ages, using the cluster age to characterize cluster Be candidate stars and star formation histories to characterize field Be candidate stars. Finally, we determine which Be candidate stars exhibited disk loss or disk growth between epochs, finding that, of the Be stars that did not show source confusion or low SNR in one of the epochs, 65 / 265 (24.5%) showed disk loss or renewal, while 200 / 265 (75.5%) showed only small changes in Hα excess. Our research provides context for the parameters of candidate Be stars in M31, which will be useful in further determining the nature of Be stars. This paper was supported by a grant from STScI via GO-13857.

Near infrared overtone (vOH = 2 ← 0) spectroscopy of Ne-H2O clusters

NASA Astrophysics Data System (ADS)

Ziemkiewicz, Michael P.; Pluetzer, Christian; Wojcik, Michael; Loreau, Jérôme; van der Avoird, Ad; Nesbitt, David J.

2017-03-01

Vibrationally state selective overtone spectroscopy and dynamics of weakly bound Ne-H2O complexes (D0(para) = 31.67 cm-1, D0(ortho) = 34.66 cm-1) are reported for the first time, based on near infrared excitation of van der Waals cluster bands correlating with vOH = 2 ← 0 overtone transitions (|02-⟩←|00+⟩ and |02+⟩ ←|00+⟩ ) out of the ortho (101) and para (000) internal rotor states of the H2O moiety. Quantum theoretical calculations for nuclear motion on a high level ab initio potential energy surface (CCSD(T)/VnZ-f12 (n = 3,4), corrected for basis set superposition error and extrapolated to the complete basis set limit) are employed for assignment of Σ ←Σ ,Π ←Σ , and Σ ←Π infrared bands in the overtone spectra, where Σ ( K = 0) and Π (K = 1) represent approximate projections (K) of the body angular momentum along the Ne-H2O internuclear axis. End-over-end tumbling of the ortho Ne-H2O cluster is evident via rotational band contours observed, with band origins and rotational progressions in excellent agreement with ab initio frequency and intensity predictions. A clear Q branch in the corresponding |02+⟩fΠ (111) ←eΣ (000) para Ne-H2O spectrum provides evidence for a novel e/f parity-dependent metastability in these weakly bound clusters, in agreement with ab initio bound state calculations and attributable to the symmetry blocking of an energetically allowed channel for internal rotor predissociation. Finally, Boltzmann analysis of the rotational spectra reveals anomalously low jet temperatures (Trot ≈ 4(1) K), which are attributed to "evaporative cooling" of weakly bound Ne-H2O clusters and provide support for similar cooling dynamics in rare gas-tagging studies.

The formation of the smallest fullerene-like carbon cages on metal surfaces

NASA Astrophysics Data System (ADS)

Ben Romdhane, F.; Rodríguez-Manzo, J. A.; Andrieux-Ledier, A.; Fossard, F.; Hallal, A.; Magaud, L.; Coraux, J.; Loiseau, A.; Banhart, F.

2016-01-01

The nucleation and growth of carbon on catalytically active metal surfaces is one of the most important techniques to produce nanomaterials such as graphene or nanotubes. Here it is shown by in situ electron microscopy that fullerene-like spherical clusters with diameters down to 0.4 nm and thus much smaller than C60 grow in a polymerized state on Co, Fe, or Ru surfaces. The cages appear on the surface of metallic islands in contact with graphene under heating to at least 650 °C and successively cooling to less than 500 °C. The formation of the small cages is explained by the segregation of carbon on a supersaturated metal, driven by kinetics. First principles energy calculations show that the clusters polymerize and can be attached to defects in graphene. Under compression, the polymerized cages appear in a crystalline structure.The nucleation and growth of carbon on catalytically active metal surfaces is one of the most important techniques to produce nanomaterials such as graphene or nanotubes. Here it is shown by in situ electron microscopy that fullerene-like spherical clusters with diameters down to 0.4 nm and thus much smaller than C60 grow in a polymerized state on Co, Fe, or Ru surfaces. The cages appear on the surface of metallic islands in contact with graphene under heating to at least 650 °C and successively cooling to less than 500 °C. The formation of the small cages is explained by the segregation of carbon on a supersaturated metal, driven by kinetics. First principles energy calculations show that the clusters polymerize and can be attached to defects in graphene. Under compression, the polymerized cages appear in a crystalline structure. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr08212a