Sample records for pentagonal water cluster

  1. Structure of water clusters on graphene: A classical molecular dynamics approach

    NASA Astrophysics Data System (ADS)

    Maekawa, Yuki; Sasaoka, Kenji; Yamamoto, Takahiro

    2018-03-01

    The microscopic structure of surface water adsorbed on graphene is elucidated theoretically by classical molecular dynamics simulation. At a low temperature (100 K), the main polygon consisting of hydrogen bonds in single-layered water on graphene is tetragonal, whereas the dominant polygons in double-layered water are tetragonal, pentagonal, and hexagonal. On the other hand, at room temperature, the tetragonal, pentagonal, and hexagonal water clusters are the main structures in both single- and double-layered water.

  2. Infrared detection of (H 2O) 20 isomers of exceptional stability: A drop-like and a face-sharing pentagonal prism cluster

    DOE PAGES

    Pradzynski, Christoph C.; Dierking, Christoph W.; Zurheide, Florian; ...

    2014-09-01

    Water clusters containing fully coordinated water molecules are model systems that mimic the local environment of the condensed phase. Present knowledge about the water cluster size regime in which the transition from the allsurface to the fully solvated water molecules occurs is mainly based on theoretical predictions in lieu of the absence of precisely size resolved experimental measurements. Here, we report size and isomer selective infrared (IR) spectra of (H 2O) 20 clusters tagged with a sodium atom by employing IR excitation modulated photoionization spectroscopy. The observed absorption patterns in the OH stretching ”fingerprint” region are consistent with the theoreticallymore » predicted spectra of two structurally distinct isomers: A drop-like cluster with a fully coordinated (interior) water and an edge-sharing pentagonal prism cluster in which all atoms are on the surface. The observed isomers show exceptional stability and are predicted to be nearly isoenergetic.« less

  3. High-level ab initio calculations for the four low-lying families of minima of (H2O)(20): 1. Estimates of MP2/CBS binding energies and comparison with empirical potentials

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

    Fanourgakis, Georgios S.; Apra, Edoardo; Xantheas, Sotiris S.

    2004-08-08

    We report estimates of complete basis set (CBS) limits at the second-order Møller-Plesset perturbation level of theory (MP2) for the binding energies of the lowest lying isomers within each of the four major families of minima of (H2O)20. These were obtained by performing MP2 calculations with the family of correlation-consistent basis sets up to quadruple zeta quality, augmented with additional diffuse functions (aug-cc-pVnZ, n=D, T, Q). The MP2/CBS estimates are: -200.1 kcal/mol (dodecahedron, 30 hydrogen bonds), -212.6 kcal/mol (fused cubes, 36 hydrogen bonds), -215.0 (face-sharing pentagonal prisms, 35 hydrogen bonds) and –217.9 kcal/mol (edge-sharing pentagonal prisms, 34 hydrogen bonds). Themore » energetic ordering of the various (H2O)20 isomers does not follow monotonically the number of hydrogen bonds as in the case of smaller clusters such as the different isomers of the water hexamer. The dodecahedron lies ca. 18 kcal/mol higher in energy than the most stable edge-sharing pentagonal prism isomer. The TIP4P, ASP-W4, TTM2-R, AMOEBA and TTM2-F empirical potentials also predict the energetic stabilization of the edge-sharing pentagonal prisms with respect to the dodecahedron, albeit they universally underestimate the cluster binding energies with respect to the MP2/CBS result. Among them, the TTM2-F potential was found to predict the absolute cluster binding energies to within < 1% from the corresponding MP2/CBS values, whereas the error for the rest of the potentials considered in this study ranges from 3-5%.« less

  4. A combined photoelectron spectroscopy and ab initio study of the quasi-planar B24(-) cluster.

    PubMed

    Popov, Ivan A; Piazza, Zachary A; Li, Wei-Li; Wang, Lai-Sheng; Boldyrev, Alexander I

    2013-10-14

    The structure and chemical bonding of the 24-atom boron cluster are investigated using photoelectron spectroscopy and ab initio calculations. The joint experimental and theoretical investigation shows that B24(-) possesses a quasi-planar structure containing fifteen outer and nine inner atoms with six of the inner atoms forming a filled pentagonal moiety. The central atom of the pentagonal moiety is puckered out of plane by 0.9 Å, reminiscent of the six-atom pentagonal caps of the well-known B12 icosahedral unit. The next closest isomer at the ROCCSD(T) level of theory has a tubular double-ring structure. Comparison of the simulated spectra with the experimental data shows that the global minimum quasi-planar B24(-) isomer is the major contributor to the observed photoelectron spectrum, while the tubular isomer has no contribution to the experiment. Chemical bonding analyses reveal that the periphery of the quasi-planar B24 constitutes 15 classical 2c-2e B-B σ-bonds, whereas delocalized σ- and π-bonds are found in the interior of the cluster with one unique 6c-2e π-bond responsible for bonding in the B-centered pentagon. The current work suggests that the 24-atom boron cluster continues to be quasi-2D, albeit the tendency to form filled pentagonal units, characteristic of 3D cage-like structures of bulk boron, is observed.

  5. Structures, Energetics and Spectroscopic Fingerprints of Water Clusters n=2-24

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

    Yoo, Soohaeng; Xantheas, Sotiris S.

    This chapter discusses the structures, energetics, and vibrational spectra of the first few (n$24) water clusters obtained from high-level electronic structure calculations. The results are discussed in the perspective of being used to parameterize/assess the accuracy of classical and quantum force fields for water. To this end, a general introduction with the classification of those force fields is presented. Several low-lying families of minima for the medium cluster sizes are considered. The transition from the “all surface” to the “fully coordinated” cluster structures occurring at nD17 and its spectroscopic signature is presented. The various families of minima for nD20 aremore » discussed together with the low energy networks of the pentagonal dodecahedron (H2O)20 water cage. Finally, the low-energy networks of the tetrakaidecahedron (T-cage) (H2O)24 cluster are shown and their significance in the construction of periodic lattices of structure I (sI) of the hydrate lattices is discussed.« less

  6. An experimental point of view on hydration/solvation in halophilic proteins

    PubMed Central

    Talon, Romain; Coquelle, Nicolas; Madern, Dominique; Girard, Eric

    2014-01-01

    Protein-solvent interactions govern the behaviors of proteins isolated from extreme halophiles. In this work, we compared the solvent envelopes of two orthologous tetrameric malate dehydrogenases (MalDHs) from halophilic and non-halophilic bacteria. The crystal structure of the MalDH from the non-halophilic bacterium Chloroflexus aurantiacus (Ca MalDH) solved, de novo, at 1.7 Å resolution exhibits numerous water molecules in its solvation shell. We observed that a large number of these water molecules are arranged in pentagonal polygons in the first hydration shell of Ca MalDH. Some of them are clustered in large networks, which cover non-polar amino acid surface. The crystal structure of MalDH from the extreme halophilic bacterium Salinibacter ruber (Sr) solved at 1.55 Å resolution shows that its surface is strongly enriched in acidic amino acids. The structural comparison of these two models is the first direct observation of the relative impact of acidic surface enrichment on the water structure organization between a halophilic protein and its non-adapted counterpart. The data show that surface acidic amino acids disrupt pentagonal water networks in the hydration shell. These crystallographic observations are discussed with respect to halophilic protein behaviors in solution PMID:24600446

  7. An experimental point of view on hydration/solvation in halophilic proteins.

    PubMed

    Talon, Romain; Coquelle, Nicolas; Madern, Dominique; Girard, Eric

    2014-01-01

    Protein-solvent interactions govern the behaviors of proteins isolated from extreme halophiles. In this work, we compared the solvent envelopes of two orthologous tetrameric malate dehydrogenases (MalDHs) from halophilic and non-halophilic bacteria. The crystal structure of the MalDH from the non-halophilic bacterium Chloroflexus aurantiacus (Ca MalDH) solved, de novo, at 1.7 Å resolution exhibits numerous water molecules in its solvation shell. We observed that a large number of these water molecules are arranged in pentagonal polygons in the first hydration shell of Ca MalDH. Some of them are clustered in large networks, which cover non-polar amino acid surface. The crystal structure of MalDH from the extreme halophilic bacterium Salinibacter ruber (Sr) solved at 1.55 Å resolution shows that its surface is strongly enriched in acidic amino acids. The structural comparison of these two models is the first direct observation of the relative impact of acidic surface enrichment on the water structure organization between a halophilic protein and its non-adapted counterpart. The data show that surface acidic amino acids disrupt pentagonal water networks in the hydration shell. These crystallographic observations are discussed with respect to halophilic protein behaviors in solution.

  8. Site-specific vibrational spectral signatures of water molecules in the magic H3O+(H2O)20 and Cs+(H2O)20 clusters

    PubMed Central

    Fournier, Joseph A.; Wolke, Conrad T.; Johnson, Christopher J.; Johnson, Mark A.; Heine, Nadja; Gewinner, Sandy; Schöllkopf, Wieland; Esser, Tim K.; Fagiani, Matias R.; Knorke, Harald; Asmis, Knut R.

    2014-01-01

    Theoretical models of proton hydration with tens of water molecules indicate that the excess proton is embedded on the surface of clathrate-like cage structures with one or two water molecules in the interior. The evidence for these structures has been indirect, however, because the experimental spectra in the critical H-bonding region of the OH stretching vibrations have been too diffuse to provide band patterns that distinguish between candidate structures predicted theoretically. Here we exploit the slow cooling afforded by cryogenic ion trapping, along with isotopic substitution, to quench water clusters attached to the H3O+ and Cs+ ions into structures that yield well-resolved vibrational bands over the entire 215- to 3,800-cm−1 range. The magic H3O+(H2O)20 cluster yields particularly clear spectral signatures that can, with the aid of ab initio predictions, be traced to specific classes of network sites in the predicted pentagonal dodecahedron H-bonded cage with the hydronium ion residing on the surface. PMID:25489068

  9. Site-specific vibrational spectral signatures of water molecules in the magic H 3O +(H 2O) 20 and Cs +(H 2O) 20 clusters

    DOE PAGES

    Fournier, Joseph A.; Wolke, Conrad T.; Johnson, Christopher J.; ...

    2014-12-08

    Here, theoretical models of proton hydration with tens of water molecules indicate that the excess proton is embedded on the surface of clathrate-like cage structures with one or two water molecules in the interior. The evidence for these structures has been indirect, however, because the experimental spectra in the critical H-bonding region of the OH stretching vibrations have been too diffuse to provide band patterns that distinguish between candidate structures predicted theoretically. Here we exploit the slow cooling afforded by cryogenic ion trapping, along with isotopic substitution, to quench water clusters attached to the H 3O + and Cs +more » ions into structures that yield well-resolved vibrational bands over the entire 215- to 3,800-cm -1 range. The magic H 3O +(H 2O) 20 cluster yields particularly clear spectral signatures that can, with the aid of ab initio predictions, be traced to specific classes of network sites in the predicted pentagonal dodecahedron H-bonded cage with the hydronium ion residing on the surface.« less

  10. Fate of a giant {Mo72Fe30}-type polyoxometalate cluster in an aqueous solution at higher temperature: understanding related Keplerate chemistry, from molecule to material.

    PubMed

    Mekala, Raju; Supriya, Sabbani; Das, Samar K

    2013-09-03

    When the giant icosahedral {Mo72Fe30} cluster containing compound [Mo72Fe30O252(CH3COO)12{Mo2O7(H2O)}2{H2Mo2O8(H2O)}(H2O)91]·150H2O (1) is refluxed in water for 36 h, it results in the formation of nanoiron molybdate, Fe2(MoO4)3, in the form of a yellow precipitate; this simple approach not only generates nanoferric molybdate at a moderate temperature but also helps to understand the stability of {Mo72Fe30} in terms of the linker-pentagon complementary relationship.

  11. Keeping the ball rolling: fullerene-like molecular clusters.

    PubMed

    Kong, Xiang-Jian; Long, La-Sheng; Zheng, Zhiping; Huang, Rong-Bin; Zheng, Lan-Sun

    2010-02-16

    The discovery of fullerenes in 1985 opened a new chapter in the chemistry of highly symmetric molecules. Fullerene-like metal clusters, characterized by (multi)shell-like structures, are one rapidly developing class of molecules that share this shape. In addition to creating aesthetically pleasing molecular structures, the ordered arrangement of metal atoms within such frameworks provides the opportunity to develop materials with properties not readily achieved in corresponding mononuclear or lower-nuclearity complexes. In this Account, we survey the great variety of fullerene-like metal-containing clusters with an emphasis on their synthetic and structural chemistry, a first step in the discussion of this fascinating field of cluster chemistry. We group the compounds of interest into three categories based on the atomic composition of the cluster core: those with formal metal-metal bonding, those characterized by ligand participation, and those supported by polyoxometalate building blocks. The number of clusters in the first group, containing metal-metal bonds, is relatively small. However, because of the unique and complex bonding scenarios observed for some of these species, these metalloid clusters present a number of research questions with significant ramifications. Because these cores contain molecular clusters of precious metals at the nanoscale, they offer an opportunity to study chemical properties at size ranges from the molecular to nanoscale and to gain insights into the electronic structures and properties of nanomaterials of similar chemical compositions. Clusters of the second type, whose core structures are facilitated by ligand participation, could aid in the development of functional materials. Of particular interest are the magnetic clusters containing both transition and lanthanide elements. A series of such heterometallic clusters that we prepared demonstrates diverse magnetic properties including antiferromagnetism, ferrimagnetism, and ferromagnetism. Considering the diversity of their composition, their distinct electronic structures, and the disparate coordination behaviors of the different metal elements, these materials suggest abundant opportunities for designing multifunctional materials with varied structures. The third type of clusters that we discuss are based on polyoxometalates, in particular those containing pentagonal units. However, unlike in fullerene chemistry, which does not allow the use of discrete pentagonal building blocks, the metal oxide-based pentagonal units can be used as fundamental building blocks for constructing various Keplerate structures. These structures also have a variety of functions, including intriguing magnetic properties in some cases. Coupled with different linking groups, such pentagonal units can be used for the assembly of a large number of spherical molecules whose properties can be tuned and optimized. Although this Account focuses on the topological aspects of fullerene-like metal clusters, we hope that this topical review will stimulate more efforts in the exploratory synthesis of new fullerene-like clusters. More importantly, we hope that further study of the bonding interactions and properties of these molecules will lead to the development of new functional materials.

  12. Table of periodic properties of fullerenes based on structural parameters.

    PubMed

    Torrens, Francisco

    2004-01-01

    The periodic table (PT) of the elements suggests that hydrogen could be the origin of everything else. The construction principle is an evolutionary process that is formally similar to those of Darwin and Oparin. The Kekulé structure count and permanence of the adjacency matrix of fullerenes are related to structural parameters involving the presence of contiguous pentagons p, q and r. Let p be the number of edges common to two pentagons, q the number of vertices common to three pentagons, and r the number of pairs of nonadjacent pentagon edges shared between two other pentagons. Principal component analysis (PCA) of the structural parameters and cluster analysis (CA) of the fullerenes permit classifying them and agree. A PT of the fullerenes is built based on the structural parameters, PCA and CA. The periodic law does not have the rank of the laws of physics. (1) The properties of the fullerenes are not repeated; only, and perhaps, their chemical character. (2) The order relationships are repeated, although with exceptions. The proposed statement is the following: The relationships that any fullerene p has with its neighbor p + 1 are approximately repeated for each period.

  13. A one-dimensional ice structure built from pentagons

    NASA Astrophysics Data System (ADS)

    Carrasco, Javier; Michaelides, Angelos

    2010-03-01

    Heterogeneous nucleation of water plays a key role in fields as diverse as atmospheric chemistry, astrophysics, and biology. Ice nucleation on metal surfaces offers an opportunity to watch this process unfold, providing a molecular-scale description at a well-defined, planar interface. We discuss a density-functional theory study on a metal surface specifically designed to understand such phenomena. Together with our colleges at the University of Liverpool, we found that the nanometer wide water-ice chains experimentally observed to nucleate and grow on Cu(110) are built from a face sharing arrangement of water pentagons [1]. The novel one-dimensional pentagon structure maximizes the water-metal bonding whilst simultaneously maintaining a strong hydrogen bonding network. These results reveal an unanticipated structural adaptability of water-ice films, demonstrating that the presence of the substrate can be sufficient to favor non-conventional structural units. [4pt] [1] J. Carrasco et al., Nature Mater. 8, 427 (2009).

  14. Structure of force networks in tapped particulate systems of disks and pentagons. I. Clusters and loops.

    PubMed

    Pugnaloni, Luis A; Carlevaro, C Manuel; Kramár, M; Mischaikow, K; Kondic, L

    2016-06-01

    The force network of a granular assembly, defined by the contact network and the corresponding contact forces, carries valuable information about the state of the packing. Simple analysis of these networks based on the distribution of force strengths is rather insensitive to the changes in preparation protocols or to the types of particles. In this and the companion paper [Kondic et al., Phys. Rev. E 93, 062903 (2016)10.1103/PhysRevE.93.062903], we consider two-dimensional simulations of tapped systems built from frictional disks and pentagons, and study the structure of the force networks of granular packings by considering network's topology as force thresholds are varied. We show that the number of clusters and loops observed in the force networks as a function of the force threshold are markedly different for disks and pentagons if the tangential contact forces are considered, whereas they are surprisingly similar for the network defined by the normal forces. In particular, the results indicate that, overall, the force network is more heterogeneous for disks than for pentagons. Such differences in network properties are expected to lead to different macroscale response of the considered systems, despite the fact that averaged measures (such as force probability density function) do not show any obvious differences. Additionally, we show that the states obtained by tapping with different intensities that display similar packing fraction are difficult to distinguish based on simple topological invariants.

  15. A one-dimensional ice structure built from pentagons

    NASA Astrophysics Data System (ADS)

    Carrasco, Javier; Michaelides, Angelos; Forster, Matthew; Haq, Sam; Raval, Rasmita; Hodgson, Andrew

    2009-05-01

    Heterogeneous ice nucleation has a key role in fields as diverse as atmospheric chemistry and biology. Ice nucleation on metal surfaces affords an opportunity to watch this process unfold at the molecular scale on a well-defined, planar interface. A common feature of structural models for such films is that they are built from hexagonal arrangements of molecules. Here we show, through a combination of scanning tunnelling microscopy, infrared spectroscopy and density-functional theory, that about 1-nm-wide ice chains that nucleate on Cu(110) are not built from hexagons, but instead are built from a face-sharing arrangement of water pentagons. The pentagon structure is favoured over others because it maximizes the water-metal bonding while maintaining a strong hydrogen-bonding network. It reveals an unanticipated structural adaptability of water-ice films, demonstrating that the presence of the substrate can be sufficient to favour non-hexagonal structural units.

  16. Inertial shear flow of assemblies of frictionless polygons: Rheology and microstructure.

    PubMed

    Azéma, Émilien; Radjaï, Farhang; Roux, Jean-Noël

    2018-01-05

    Motivated by the understanding of shape effects in granular materials, we numerically investigate the macroscopic and microstructural properties of anisotropic dense assemblies of frictionless polydisperse rigid pentagons in shear flow, and compare them with similar systems of disks. Once subjected to large cumulative shear strains their rheology and microstructure are investigated in uniform steady states, depending on inertial number I, which ranges from the quasistatic limit ([Formula: see text]) to 0.2. In the quasistatic limit both systems are devoid of Reynolds dilatancy, i.e., flow at their random close packing density. Both macroscopic friction angle [Formula: see text], an increasing function of I , and solid fraction [Formula: see text], a decreasing function of I, are larger with pentagons than with disks at small I, but the differences decline for larger I and, remarkably, nearly vanish for [Formula: see text]. Under growing I , the depletion of contact networks is considerably slower with pentagons, in which increasingly anisotropic, but still well-connected force-transmitting structures are maintained throughout the studied range. Whereas contact anisotropy and force anisotropy contribute nearly equally to the shear strength in disk assemblies, the latter effect dominates with pentagons at small I, while the former takes over for I of the order of 10 -2 . The size of clusters of grains in side-to-side contact, typically comprising more than 10 pentagons in the quasistatic limit, very gradually decreases for growing I.

  17. Archimedean Synthesis and Magic Numbers: "Sizing" Giant Molybdenum-Oxide-Based Molecular Spheres of the Keplerate Type.

    PubMed

    Müller; Sarkar; Shah; Bögge; Schmidtmann; Kögerler; Hauptfleisch; Trautwein; Schünemann

    1999-11-02

    Pythagorean harmony can be found in the spherical polyoxometalate clusters described here (see illustration for an example of a structure), since there are interesting relationships between the so-called magic numbers (12, 32, 42, 72, 132) relevant for spherical viruses and the number of the building blocks in the cluster. The size of these Keplerate clusters can be tailored by varying the type of connections between the pentagons by means of different spacers.

  18. Low-Lying Energy Isomers and Global Minima of Aqueous Nanoclusters: Structures and Spectroscopic Features of the Pentagonal Dodecahedron (H2O)20 and (H3O)+(H2O)20

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

    Xantheas, Sotiris S.

    We rely on a hierarchy of methods to identify the low-lying isomers for the pentagonal dodecahedron (H2O)20 and the H3O+(H2O)20 clusters. Initial screening of isomers was performed with classical potentials [TIP4P, TTM2-F, TTM2.1-F for (H2O)20 and ASP for H3O+(H2O)20] and the networks obtained with those potentials were subsequently reoptimized at the DFT (B3LYP) and MP2 levels of theory. For the pentagonal dodecahedron (H2O)20 it was found that DFT (B3LYP) and MP2 produced the same global minimum. However, this was not the case for the H3O+(H2O)20 cluster, for which MP2 produced a different network for the global minimum when compared tomore » DFT (B3LYP). All low-lying minima of H3O+(H2O)20 correspond to hydrogen bonding networks having 9 ''free'' OH bonds and the hydronium ion on the surface of the cluster. The fact that DFT (B3LYP) and MP2 produce different results and issues related to the use of a smaller basis set, explains the discrepancy between the current results and the structure previously suggested [Science 304, 1137 (2004)] for the global minimum of the H3O+(H2O)20 cluster. Additionally, the IR spectra of the MP2 global minimum are closer to the experimentally measured ones than the spectra of the previously suggested DFT global minimum. The latter exhibit additional bands in the most red-shifted region of the OH stretching vibrations (corresponding to the ''fingerprint'' of the underlying hydrogen bonding network), which are absent from both the experimental as well as the spectra of the new structure suggested for the global minimum of this cluster.« less

  19. Synthesis and isolation of [Fe@Ge(10)](3-): a pentagonal prismatic Zintl ion cage encapsulating an interstitial iron atom.

    PubMed

    Zhou, Binbin; Denning, Mark S; Kays, Deborah L; Goicoechea, Jose M

    2009-03-04

    Reaction of an ethylenediamine (en) solution of the Zintl phase precursor K(4)Ge(9) with FeAr(2) (Ar = 2,6-Mes(2)C(6)H(3)) in the presence of 2,2,2-crypt (4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane) yielded the endohedral Zintl ion [Fe@Ge(10)](3-) (1) which was crystallographically characterized as a [K(2,2,2-crypt)](+) salt in [K(2,2,2-crypt)](3)[Fe@Ge(10)]*2en. This unprecedented Zintl ion exhibits a pentagonal prismatic 10-atom germanium cage with an interstitial iron atom in the central cavity. Confirmation of the existence of the cluster anion in solution was corroborated by positive and negative ion mode electrospray mass spectrometry.

  20. Pentagon Force Protection Agency

    Science.gov Websites

    engage the American public in keeping our country safe and resilient.Story Pentagon Police Badge Pentagon Safe WASHINGTON, May 2, 2011 - On the evening of March 4, 2010, an armed gunman approached the antiterrorism officer with the Pentagon Force Protection Agency. Story Protection Agency Keeps Pentagon Safe

  1. New Convex and Spherical Structures of Bare Boron Clusters

    NASA Astrophysics Data System (ADS)

    Boustani, Ihsan

    1997-10-01

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

  2. DefenseLink.mil - Special Report - Remembering September 11, 2001

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    , Survivors Remember at Pentagon Memorial Pentagon Sept. 11 Memorial: A Place to 'Remember, Reflect, Renew ' More Stories » 9/11 Survivor Honors Memory Of Sister Who Died in Pentagon Memorial Designer Reflects On Work as Opening Nears Pentagon Memorial Evokes Emotion as Completion Date Nears Pentagon Force

  3. Atomic structure of a decagonal Al-Pd-Mn phase

    NASA Astrophysics Data System (ADS)

    Mihalkovič, Marek; Roth, Johannes; Trebin, Hans-Rainer

    2017-12-01

    We present a detailed structure solution for the 16 -Å decagonal quasicrystal in the Al-Pd-Mn system by means of cluster decoration and ab initio energy minimization. It is based on structure models of the ɛ and other approximant phases. The ɛ phases can be represented as subsets of a hexagon-boat-star (HBS) tiling. The decagonal phase comprises further HBS tiles. We have constructed several fictitious HBS approximants and optimized their structures individually. All tiles are decorated by two types of atomic clusters: the pseudo-Mackay icosahedron (PMI) and the large bicapped pentagonal prism (LBPP). It turns out that, whereas the PMI clusters can be kept essentially unchanged, the LBPP clusters must be adjusted in occupancy with Al atoms depending on their positions in the various tiles. In this way we obtain cluster decorations for all tiles of the decagonal quasicrystal. The calculations were confirmed by evaluation of an effective tile Hamiltonian.

  4. Sc20C60: a volleyballene

    NASA Astrophysics Data System (ADS)

    Wang, Jing; Ma, Hong-Man; Liu, Ying

    2016-06-01

    An exceptionally stable hollow cage containing 20 scandium atoms and 60 carbon atoms has been identified. This Sc20C60 molecular cluster has a Th point group symmetry and a volleyball-like shape that we refer to below as ``Volleyballene''. Electronic structure analysis shows that the formation of delocalized π bonds between Sc atoms and the neighboring pentagonal rings made of carbon atoms is crucial for stabilizing the cage structure. A relatively large HOMO-LUMO gap (~1.4 eV) was found. The results of vibrational frequency analysis and molecular dynamics simulations both demonstrate that this Volleyballene molecule is exceptionally stable.An exceptionally stable hollow cage containing 20 scandium atoms and 60 carbon atoms has been identified. This Sc20C60 molecular cluster has a Th point group symmetry and a volleyball-like shape that we refer to below as ``Volleyballene''. Electronic structure analysis shows that the formation of delocalized π bonds between Sc atoms and the neighboring pentagonal rings made of carbon atoms is crucial for stabilizing the cage structure. A relatively large HOMO-LUMO gap (~1.4 eV) was found. The results of vibrational frequency analysis and molecular dynamics simulations both demonstrate that this Volleyballene molecule is exceptionally stable. Electronic supplementary information (ESI) available: Sc20C60: a Volleyballene_SI. See DOI: 10.1039/c5nr07784b

  5. Down-to-earth studies of carbon clusters

    NASA Technical Reports Server (NTRS)

    Smalley, R. E.

    1990-01-01

    Recent advances in supersonic beam experiments with laser-vaporization sources of clusters have provided some interesting new insights into the nature of the small clusters of carbon, and the processes through which carbon condenses. One cluster in particular, C(sub 60), appears to play a central role. It is argued that this cluster takes the shape of a soccerball: a hollow sphere composed of a shell of 60 carbon atoms connected by a lattice of hexagonal and pentagonal rings, in a pattern of overall icosahedral symmetry. Although C(sub 60) appears to be uniquely stable due to its perfect symmetry, all other even-numbered carbon clusters in the 32 to 100+ atom size range seem to favor similar closed spheroidal forms. These species are interpreted as relatively unreactive side products in condensation reactions of carbon vapor involving spiraling graphitic sheets. The prevalence of C(sub 60) in laser-vaporized carbon vapors and sooting flames suggests that it may be formed readily whenever carbon condenses. Such ready formation and extraordinary stability may have substantial astrophysical implications.

  6. Down-to-earth studies of carbon clusters

    NASA Astrophysics Data System (ADS)

    Smalley, R. E.

    1990-04-01

    Recent advances in supersonic beam experiments with laser-vaporization sources of clusters have provided some interesting new insights into the nature of the small clusters of carbon, and the processes through which carbon condenses. One cluster in particular, C60, appears to play a central role. It is argued that this cluster takes the shape of a soccer ball: a hollow sphere composed of a shell of 60 carbon atoms connected by a lattice of hexagonal and pentagonal rings, in a pattern of overall icosahedral symmetry. Although C60 appears to be uniquely stable due to its perfect symmetry, all other even-numbered carbon clusters in the 32 to 100+ atom size range seem to favor similar closed spheroidal forms. These species are interpreted as relatively unreactive side products in condensation reactions of carbon vapor involving spiraling graphitic sheets. The prevalence of C60 in laser-vaporized carbon vapors and sooting flames suggests that it may be formed readily whenever carbon condenses. Such ready formation and extraordinary stability may have substantial astrophysical implications.

  7. Remembering Sept. 11, 2001

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    ever during a 9/11 remembrance service at the Pentagon Memorial. Story Panetta, at Pentagon Memorial audience during a 9/11 remembrance ceremony at the Pentagon Memorial. Story Dempsey Memorializes a Hero during a remembrance service at the National 9/11 Pentagon Memorial. Story Winnefeld: Events of 9/11

  8. Pentagon Digital Library

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    About Us Contact Us Tell Us pentlib logo Pentagon Digital Library Pentagon 703.695.1992 | 703.695.1997 | PLC2 Mark Center 571.372.3613 | Room B1-D13 Ask A Librarian I Need a Library Card Renew WHS 1155 Defense Pentagon Washington DC 20301-1155 Search the Library Intranet Catalog Journals

  9. Symmetry and the Golden Ratio in the Analysis of a Regular Pentagon

    ERIC Educational Resources Information Center

    Sparavigna, Amelia Carolina; Baldi, Mauro Maria

    2017-01-01

    The regular pentagon had a symbolic meaning in the Pythagorean and Platonic philosophies and a subsequent important role in Western thought, appearing also in arts and architecture. A property of regular pentagons, which was probably discovered by the Pythagoreans, is that the ratio between the diagonal and the side of these pentagons is equal to…

  10. Effect of pressure on β relaxation in La60Ni15Al25 metallic glass

    NASA Astrophysics Data System (ADS)

    Xu, H. Y.; Sheng, H. W.; Li, M. Z.

    2018-03-01

    The effect of pressure on β relaxation in La60Ni15Al25 metallic glass (MG) was investigated by activation-relaxation technique in combination with molecular dynamics simulation. It is found that the β relaxation behavior and the potential energy landscape are significantly modulated by pressure. With increasing pressure, the atomic motion in β relaxation in La60Ni15Al25 MG changes from hopping-dominated to the string-like-dominated motion with increased activation energy. Moreover, while the hopping motion is gradually suppressed as pressure is increased, the cooperative rearrangements with more atoms involved but very low activation energies are significantly enhanced by pressure. It is further found that the "subbasins" in the potential energy landscape in La60Ni15Al25 MG become deeper and steeper with increasing pressure, leading to the increase of activation energy. Meanwhile, some neighboring "subbasins" merge under pressure accompanied by the disappearance of energy barriers in-between, leading to events with very low activation energies in the β relaxation. The atomic structure analysis reveals that the transformation of atomic motions in β relaxation in La60Ni15Al25 MG under pressure is strongly correlated with the decrease of pentagon-rich atomic clusters and the increase of clusters with fewer pentagons. These findings provide a new understanding of the β relaxation mechanism and some clues for tuning β relaxation in MGs.

  11. Analysis of Doppler Lidar Data Acquired During the Pentagon Shield Field Campaign

    DTIC Science & Technology

    2011-04-01

    two coherent Doppler lidars deployed during the Pentagon Shield field campaign are analyzed in conjunction with other sensors to characterize the...Observations from two coherent Doppler lidars deployed during the Pentagon Shield field campaign are analyzed in conjunction with other sensors to... coherent Doppler lidars deployed during the Pentagon Shield field campaign are analyzed in conjunction with other sensors to characterize the overall

  12. Topology-energy relationships and lowest energy configurations for pentagonal dodecahedral (H2O)20X clusters, X=empty, H2O, NH3, H3O+: The importance of O-topology

    NASA Astrophysics Data System (ADS)

    Anick, David J.

    2010-04-01

    For (H2O)20X water clusters consisting of X enclosed by the 512 dodecahedral cage, X=empty, H2O, NH3, and H3O+, databases are made consisting of 55-82 isomers optimized via B3LYP/6-311++G∗∗. Correlations are explored between ground state electronic energy (Ee) or electronic energy plus zero point energy (Ee+ZPE) and the clusters' topology, defined as the set of directed H-bonds. Linear regression is done to identify topological features that correlate with cluster energy. For each X, variables are found that account for 99% of the variance in Ee and predict it with a rms error under 0.2 kcal/mol. The method of analysis emphasizes the importance of an intermediate level of structure, the "O-topology," consisting of O-types and a list of O pairs that are bonded but omitting H-bond directions, as a device to organize the databases and reduce the number of structures one needs to consider. Relevant variables include three parameters, which count the number of H-bonds having particular donor and acceptor types; |M|2, where M is the cluster's vector dipole moment; and the projection of M onto the symmetry axis of X. Scatter diagrams for Ee or Ee+ZPE versus |M| show that clusters fall naturally into "families" defined by the values of certain discrete parameters, the "major parameters," for each X. Combining "family" analysis and O-topologies, a small group of clusters is identified for each X that are candidates to be the global minimum, and the minimum is determined. For X=H3O+, one cluster with central hydronium lies just 2.08 kcal/mol above the lowest isomer with surface hydronium. Implications of the methodology for dodecahedral (H2O)20(NH4+) and (H2O)20(NH4+)(OH-) are discussed, and new lower energy isomers are found. For MP2/TZVP, the lowest-energy (H2O)20(NH4+) isomer features a trifurcated H-bond. The results suggest a much more efficient and comprehensive way of seeking low-energy water cluster geometries that may have wide applicability.

  13. Topology-energy relationships and lowest energy configurations for pentagonal dodecahedral (H2O)20X clusters, X = empty, H2O, NH3, H3O+: the importance of O-topology.

    PubMed

    Anick, David J

    2010-04-28

    For (H(2)O)(20)X water clusters consisting of X enclosed by the 5(12) dodecahedral cage, X = empty, H(2)O, NH(3), and H(3)O(+), databases are made consisting of 55-82 isomers optimized via B3LYP/6-311++G(**). Correlations are explored between ground state electronic energy (Ee) or electronic energy plus zero point energy (Ee+ZPE) and the clusters' topology, defined as the set of directed H-bonds. Linear regression is done to identify topological features that correlate with cluster energy. For each X, variables are found that account for 99% of the variance in Ee and predict it with a rms error under 0.2 kcal/mol. The method of analysis emphasizes the importance of an intermediate level of structure, the "O-topology," consisting of O-types and a list of O pairs that are bonded but omitting H-bond directions, as a device to organize the databases and reduce the number of structures one needs to consider. Relevant variables include three parameters, which count the number of H-bonds having particular donor and acceptor types; absolute value(M)(2), where M is the cluster's vector dipole moment; and the projection of M onto the symmetry axis of X. Scatter diagrams for Ee or Ee+ZPE versus absolute value(M) show that clusters fall naturally into "families" defined by the values of certain discrete parameters, the "major parameters," for each X. Combining "family" analysis and O-topologies, a small group of clusters is identified for each X that are candidates to be the global minimum, and the minimum is determined. For X = H(3)O(+), one cluster with central hydronium lies just 2.08 kcal/mol above the lowest isomer with surface hydronium. Implications of the methodology for dodecahedral (H(2)O)(20)(NH(4)(+)) and (H(2)O)(20)(NH(4)(+))(OH(-)) are discussed, and new lower energy isomers are found. For MP2/TZVP, the lowest-energy (H(2)O)(20)(NH(4)(+)) isomer features a trifurcated H-bond. The results suggest a much more efficient and comprehensive way of seeking low-energy water cluster geometries that may have wide applicability.

  14. Nanosized (mu12-Pt)Pd164-xPtx(CO)72(PPh3)20 (x approximately 7) containing Pt-centered four-shell 165-atom Pd-Pt core with unprecedented intershell bridging carbonyl ligands: comparative analysis of icosahedral shell-growth patterns with geometrically related Pd145(CO)x(PEt3)30 (x approximately 60) containing capped three-shell Pd145 core.

    PubMed

    Mednikov, Evgueni G; Jewell, Matthew C; Dahl, Lawrence F

    2007-09-19

    Presented herein are the preparation and crystallographic/microanalytical/magnetic/spectroscopic characterization of the Pt-centered four-shell 165-atom Pd-Pt cluster, (mu(12)-Pt)Pd(164-x)Pt(x)(CO)(72)(PPh(3))(20) (x approximately 7), 1, that replaces the geometrically related capped three-shell icosahedral Pd(145) cluster, Pd(145)(CO)(x)(PEt(3))(30) (x approximately 60), 2, as the largest crystallographically determined discrete transition metal cluster with direct metal-metal bonding. A detailed comparison of their shell-growth patterns gives rise to important stereochemical implications concerning completely unexpected structural dissimilarities as well as similarities and provides new insight concerning possible synthetic approaches for generation of multi-shell metal clusters. 1 was reproducibly prepared in small yields (<10%) from the reaction of Pd(10)(CO)(12)(PPh(3))(6) with Pt(CO)(2)(PPh(3))(2). Its 165-atom metal-core geometry and 20 PPh(3) and 72 CO ligands were established from a low-temperature (100 K) CCD X-ray diffraction study. The well-determined crystal structure is attributed largely to 1 possessing cubic T(h) (2/m3) site symmetry, which is the highest crystallographic subgroup of the noncrystallographic pseudo-icosahedral I(h) (2/m35) symmetry. The "full" four-shell Pd-Pt anatomy of 1 consists of: (a) shell 1 with the centered (mu(12)-Pt) atom encapsulated by the 12-atom icosahedral Pt(x)Pd(12-x) cage, x = 1.2(3); (b) shell 2 with the 42-atom nu(2) icosahedral Pt(x)Pd(42-x) cage, x = 3.5(5); (c) shell 3 with the anti-Mackay 60-atom semi-regular rhombicosidodecahedral Pt(x)Pd(60-x) cage, x = 2.2(6); (d) shell 4 with the 50-atom nu(2) pentagonal dodecahedral Pd(50) cage. The total number of crystallographically estimated Pt atoms, 8 +/- 3, which was obtained from least-squares (Pt(x)/Pd(1-x))-occupancy analysis of the X-ray data that conclusively revealed the central atom to be pure Pt (occupancy factor, x = 1.00(3)), is fortuitously in agreement with that of 7.6(7) found from an X-ray Pt/Pd microanalysis (WDS spectrometer) on three crystals of 1. Our utilization of this site-occupancy (Pt(x)Pd(1-x))-analysis for shells 1-3 originated from the microanalytical results; otherwise, the presumed metal-core composition would have been (mu(12)-Pt)Pd(164). [Alternatively, the (mu(12)-Pt)M(164) core-geometry of 1 may be viewed as a pseudo-Ih Pt-centered six-shell successive nu(1) polyhedral system, each with radially equivalent vertex atoms: Pt@M(12)(icosahedron)@M(30)(icosidodecahedron)@M(12)(icosahedron)@M(60)(rhombicosidodecahedron)@M(30)(icosidodecahedron)@M(20)(pentagonal dodecahedron)]. Completely surprising structural dissimilarities between 1 and 2 are: (1) to date 1 is only reproducibly isolated as a heterometallic Pd-Pt cluster with a central Pt instead of Pd atom; (2) the 50 atoms comprising the outer fourth nu(2) pentagonal dodecahedral shell in 1 are less than the 60 atoms of the inner third shell in 1, in contradistinction to shell-by-shell growth processes in all other known shell-based structures; (3) the 10 fewer PR3 ligands in 1 necessitate larger bulky PPh(3) ligands to protect the Pd-Pt core-geometry; (4) the 72 CO ligands consist of six bridging COs within each of the 12 pentagons in shell 4 that are coordinated to intershell metal atoms. SQUID magnetometry measurements showed a single-crystal sample of 1 to be diamagnetic over the entire temperature range of 10-300 K.

  15. Regular Pentagons and the Fibonacci Sequence.

    ERIC Educational Resources Information Center

    French, Doug

    1989-01-01

    Illustrates how to draw a regular pentagon. Shows the sequence of a succession of regular pentagons formed by extending the sides. Calculates the general formula of the Lucas and Fibonacci sequences. Presents a regular icosahedron as an example of the golden ratio. (YP)

  16. JSF: JOINT STRIKE FIGHTER OR JUST SIMPLE FAILURE ANALYZING THE F-35S JOINT ACQUISITION MODEL

    DTIC Science & Technology

    2016-02-01

    41 Rosen, Armin and Macias, Amanda, This is What Regret Looks Like for the Pentagon, Yahoo ! Finance, 1 Feb 2016. http://finance.yahoo.com/news/regret...Like for the Pentagon, Yahoo ! Finance, 1 Feb 2016. http://finance.yahoo.com/news/regret-looks-pentagon-032341164.html 45 Government Accountability...City, New York: Doubleday & Company, Inc. 1971. Rosen, Armin and Macias, Amanda, This is What Regret Looks Like for the Pentagon, Yahoo ! Finance, 1

  17. Structural evolutions and hereditary characteristics of icosahedral nano-clusters formed in Mg70Zn30 alloys during rapid solidification processes

    NASA Astrophysics Data System (ADS)

    Liang, Yong-Chao; Liu, Rang-Su; Xie, Quan; Tian, Ze-An; Mo, Yun-Fei; Zhang, Hai-Tao; Liu, Hai-Rong; Hou, Zhao-Yang; Zhou, Li-Li; Peng, Ping

    2017-02-01

    To investigate the structural evolution and hereditary mechanism of icosahedral nano-clusters formed during rapid solidification, a molecular dynamics (MD) simulation study has been performed for a system consisting of 107 atoms of liquid Mg70Zn30 alloy. Adopting Honeycutt-Anderson (HA) bond-type index method and cluster type index method (CTIM-3) to analyse the microstructures in the system it is found that for all the nano-clusters including 2~8 icosahedral clusters in the system, there are 62 kinds of geometrical structures, and those can be classified, by the configurations of the central atoms of basic clusters they contained, into four types: chain-like, triangle-tailed, quadrilateral-tailed and pyramidal-tailed. The evolution of icosahedral nano-clusters can be conducted by perfect heredity and replacement heredity, and the perfect heredity emerges when temperature is slightly less than Tm then increase rapidly and far exceeds the replacement heredity at Tg; while for the replacement heredity, there are three major modes: replaced by triangle (3-atoms), quadrangle (4-atoms) and pentagonal pyramid (6-atoms), rather than by single atom step by step during rapid solidification processes.

  18. Defense.gov Special Report: Travels with Carter - September 2013

    Science.gov Websites

    Indian officials during a visit, Pentagon Press Secretary George Little said. Story Success of India Pakistani government and defense officials, Pentagon Press Secretary George Little said. Story After Readout of Deputy Secretary Carter's Visit to India Statement by Pentagon Press Secretary George Little on

  19. Constructing I[subscript h] Symmetrical Fullerenes from Pentagons

    ERIC Educational Resources Information Center

    Gan, Li-Hua

    2008-01-01

    Twelve pentagons are sufficient and necessary to form a fullerene cage. According to this structural feature of fullerenes, we propose a simple and efficient method for the construction of I[subscript h] symmetrical fullerenes from pentagons. This method does not require complicated mathematical knowledge; yet it provides an excellent paradigm for…

  20. Pentagon Spending on Research Sees Largest Increase in a Decade.

    ERIC Educational Resources Information Center

    Brainard, Jeffrey

    1999-01-01

    Examines trends in Pentagon support of campus-based military research and reports that lawmakers gave the Defense Department a science budget 11 percent higher in 2000 than in 1999. Notes critics' concerns about Pentagon priorities versus the nation's science needs and lobbying by university and industry groups in the Coalition for National…

  1. Matrix pentagons

    NASA Astrophysics Data System (ADS)

    Belitsky, A. V.

    2017-10-01

    The Operator Product Expansion for null polygonal Wilson loop in planar maximally supersymmetric Yang-Mills theory runs systematically in terms of multi-particle pentagon transitions which encode the physics of excitations propagating on the color flux tube ending on the sides of the four-dimensional contour. Their dynamics was unraveled in the past several years and culminated in a complete description of pentagons as an exact function of the 't Hooft coupling. In this paper we provide a solution for the last building block in this program, the SU(4) matrix structure arising from internal symmetry indices of scalars and fermions. This is achieved by a recursive solution of the Mirror and Watson equations obeyed by the so-called singlet pentagons and fixing the form of the twisted component in their tensor decomposition. The non-singlet, or charged, pentagons are deduced from these by a limiting procedure.

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

    Alexandrova, Anastassia N.; Nayhouse, Michael J.; Huynh, Mioy T.

    CAl₄²-/- (D₄h, ¹A₁g) is is a cluster ion that has been established to be planar, aromatic, and contain a tetracoordinate planar C atom. Valence isoelectronic substitution of C with Si and Ge in this cluster leads to a radical change of structure toward distorted pentagonal species. We find that this structural change goes together with the cluster acquiring partial covalency of bonding between Si/Ge and Al₄, facilitated by hybridization of the atomic orbitals (AOs). Counter intuitively, for the AAl₄²-/- (A = C, Si, Ge) clusters, hybridization in the dopant atom is strengthened from C, to Si, and to Ge, evenmore » though typically AOs are more likely to hybridize if they are closer in energy (i.e. in earlier elements in the Periodic Table). The trend is explained by the better overlap of the hybrids of the heavier dopants with the orbitals of Al₄. From the thus understood trend, it is inferred that covalency in such clusters can be switched off, by varying the relative sizes of the AOs of the main element and the dopant. Using this mechanism, we then successfully killed covalency in Si, and predicted a new aromatic cluster ion containing a tetracoordinate square planar Si, SiIn₄²-/-.« less

  3. Remembering Sept. 11, 2001. We will never forget.

    Science.gov Websites

    who died at the Pentagon on Sept. 11, 2001, gathered at the Pentagon Memorial on the ninth anniversary Americans," he said at a White House news conference. Story We Honor Their Sacrifice 9/11 Memorial Memorial Fund. Story Pentagon Plans Private 9/11 Remembrance WASHINGTON, Sept. 9, 2010 - President Barack

  4. Remembering September 11

    Science.gov Websites

    disabilities experiencing difficulties accessing content on archive.defense.gov, please use the DoD Section 508 side of the Pentagon. The crash killed all 59 people on board and 125 Pentagon personnel. Shanksville killed 2,606 people at the World Trade Center, 40 people in Pennsylvania and 184 people at the Pentagon

  5. Morphology of single inhalable particle inside public transit biodiesel fueled bus.

    PubMed

    Shandilya, Kaushik K; Kumar, Ashok

    2010-01-01

    In an urban-transit bus, fueled by biodiesel in Toledo, Ohio, single inhalable particle samples in October 2008 were collected and detected by scanning electron microscopy and energy dispersive X-ray spectrometry (SEM/EDS). Particle size analysis found bimodal distribution at 0.2 and 0.5 microm. The particle morphology was characterized by 14 different shape clusters: square, pentagon, hexagon, heptagon, octagon, nonagon, decagon, agglomerate, sphere, triangle, oblong, strip, line or stick, and unknown, by quantitative order. The square particles were common in the samples. Round and triangle particles are more, and pentagon, hexagon, heptagon, octagon, nonagon, decagon, strip, line or sticks are less. Agglomerate particles were found in abundance. The surface of most particles was coarse with a fractal edge that can provide a suitable chemical reaction bed in the polluted atmospheric environment. The three sorts of surface patterns of squares were smooth, semi-smooth, and coarse. The three sorts of square surface patterns represented the morphological characteristics of single inhalable particles in the air inside the bus in Toledo. The size and shape distribution results were compared to those obtained for a bus using ultra low sulfur diesel.

  6. SPM Investigation of superhard carbon prepared from C{sub 60} fullerene

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

    Hassanien, A.; Tokumoto, M.; Kozlov, M. E.

    1999-09-30

    A very hard and conducting form of carbon was obtained from C{sub 60} fullerene at moderately high pressure (2.6-3GPa) and temperature (700C). The hardness of the material is more than 4000 kg/mm{sup 2}. Its electrical conductivity is about 100 S/cm and is weakly dependent on temperature. A comparative {sup 13}C NMR study shows no explicit evidence for the presence of diamond like sp{sup 3}-character. So far, it has been of great difficulties to correlate between the atomic structure and these remarkable physical properties, as X-ray diffraction and Raman measurements show lack of long-range crystalline order. In this report we shallmore » present structure and property analysis measured by STM and STS techniques. High-resolution topographic images reveal the mesoscopic structure in which spherical metallic nano-clusters of size up to 6 nm, are covalently interlinked. The atomic structure of the nanoclusters contains pentagon rings, which in turn introduces a curvature in the graphene lattice. The presence of pentagon rings suggests that the bonding carry non-planer sp{sup 2}-character which might be correlated with the observed significant hardness.« less

  7. A geometric constraint, the head-to-tail exclusion rule, may be the basis for the isolated-pentagon rule in fullerenes with more than 60 vertices

    PubMed Central

    Schein, Stan; Friedrich, Tara

    2008-01-01

    Carbon atoms self-assemble into the famous soccer-ball shaped Buckminsterfullerene (C60), the smallest fullerene cage that obeys the isolated-pentagon rule (IPR). Carbon atoms self-assemble into larger (n > 60 vertices) empty cages as well—but only the few that obey the IPR—and at least 1 small fullerene (n ≤ 60) with adjacent pentagons. Clathrin protein also self-assembles into small fullerene cages with adjacent pentagons, but just a few of those. We asked why carbon atoms and clathrin proteins self-assembled into just those IPR and small cage isomers. In answer, we described a geometric constraint—the head-to-tail exclusion rule—that permits self-assembly of just the following fullerene cages: among the 5,769 possible small cages (n ≤ 60 vertices) with adjacent pentagons, only 15; the soccer ball (n = 60); and among the 216,739 large cages with 60 < n ≤ 84 vertices, only the 50 IPR ones. The last finding was a complete surprise. Here, by showing that the largest permitted fullerene with adjacent pentagons is one with 60 vertices and a ring of interleaved hexagons and pentagon pairs, we prove that for all n > 60, the head-to-tail exclusion rule permits only (and all) fullerene cages and nanotubes that obey the IPR. We therefore suggest that self-assembly that obeys the IPR may be explained by the head-to-tail exclusion rule, a geometric constraint. PMID:19050075

  8. Five isomers of C 60 generated in microwave plasma of chloroform

    NASA Astrophysics Data System (ADS)

    Xie, Su-Yuan; Deng, Shun-Liu; Huang, Rong-Bin; Yu, La-Jia; Zheng, Lan-Sun

    2001-08-01

    In addition to Ih symmetry buckminsterfullerene, four other isomers of C 60 were generated in a microwave plasma of chloroform. The newly observed isomers, separated and identified by a high performance liquid chromatography coupled with mass spectrometry (HPLC-MS), were found to be stable at room temperature but transform to buckminsterfullerene when heated. With regards to the generation of various fully chlorinated carbon clusters as well as the C 60 isomers, which may be attributed to the rapidly cooling of the synthetic reaction, a modified Pentagon Road scheme is suggested for fullerene formation.

  9. Sc2O@Cs(126339)-C92: Di-scandium oxide cluster encapsulated into a large fullerene cage

    NASA Astrophysics Data System (ADS)

    Gu, Yong-Xin; Li, Qiao-Zhi; Li, De-Huai; Zhao, Rui-Sheng; Zhao, Xiang

    2018-04-01

    The geometric, electronic structure and thermodynamic stability of Sc2O@C92 has been characterized by using hybrid density functional theory calculations combined with statistical thermodynamic analyses. Results indicate that the isolated pentagon rule (IPR) isomers Sc2O@Cs(126339)-C92, Sc2O@C1(126367)-C92 and Sc2O@C1(126390)-C92 are favorable. Noteworthy, it is the first time to declare that fullerene isomer Cs(126339)-C92 could be considered as the suitable cage to encapsulate metallic cluster. The electronic properties of these three isomers were performed with frontier molecular orbital (HOMO and LUMO) analyses and bond order calculations. Finally, 13C NMR and UV-vis-NIR spectra were simulated to provide valuable information for future experiments.

  10. DefenseLink.mil - Pentagon Memorial Dedication

    Science.gov Websites

    Dept. photo by Army Staff Sgt. Michael J. Carden An entry stone at the Pentagon Memorial lists the their lives during the Sept. 11 terrorist attack on the Pentagon. Photo by Staff Sgt. Michael J. Carden Staff Sgt. Michael J. Carden A member of The United States Air Force Band practices before the start of

  11. Shaping Strategic Defense: The Air Force Nuclear Mission

    DTIC Science & Technology

    2009-01-01

    Strike Command. Washington DC: Department of the Air Force. Kall , Rob. June 20, 2008. “Pentagon: Over 1000 Nuclear Weapons Parts Missing?” http...www.huffingtonpost.com/rob- kall /pentagon-over-1000-nuclea_b_108225.html (accessed December 16, 2008). Rolfsen, B. November 6, 2007. http...16, 2008). 6 Schlesinger. 7 Kall , Rob. June 20, 2008. “Pentagon: Over 1000 Nuclear Weapons Parts Missing?” http://www.huffingtonpost.com/rob- kall

  12. Outsourcing & Privatization of Defense Infrastructure

    DTIC Science & Technology

    1997-03-01

    Pentagon organizes and prepares to fight. Left out of this equation will be how the Pentagon manages the day to day business of national defense. This...Pentagon initiatives in official travel management and military family housing, show how far the Department has come and what remains to be done. Both...to be in the housing business at all. To succeed, we recommend a decidedly private sector approach to housing servicemembers and their families

  13. Computer Security: the Achilles’ Heel of the Electronic Air Force?

    DTIC Science & Technology

    2013-02-01

    commercials not enough. In the Pentagon a General Electric system called “GCOS” provided classified (secret) com- putation for the Air Staff and others...necessary computer function. January–February 2013 Air & Space Power Journal | 169 Historical Highlight Government designers not perfect. After the Pentagon ...laboratory computer to evaluate Multics as a potential multilevel secure computer for the Pentagon . Although it had the best security design of any system

  14. Solving fully fuzzy transportation problem using pentagonal fuzzy numbers

    NASA Astrophysics Data System (ADS)

    Maheswari, P. Uma; Ganesan, K.

    2018-04-01

    In this paper, we propose a simple approach for the solution of fuzzy transportation problem under fuzzy environment in which the transportation costs, supplies at sources and demands at destinations are represented by pentagonal fuzzy numbers. The fuzzy transportation problem is solved without converting to its equivalent crisp form using a robust ranking technique and a new fuzzy arithmetic on pentagonal fuzzy numbers. To illustrate the proposed approach a numerical example is provided.

  15. Design of modified pentagonal patch antenna on defective ground for Wi-Max/WLAN application

    NASA Astrophysics Data System (ADS)

    Rawat, Sanyog; Sharma, K. K.

    2016-04-01

    This paper presents the design and performance of a modified pentagonal patch antenna with defective ground plane. A pentagonal slot is inserted in the pentagonal patch and slot loaded ground through optimized dimensions is used in the antenna to resonate it at dual frequency. The geometry operates at two resonant frequencies (2.5 GHz and 5.58 GHz) and offers impedance bandwidth of 864 MHz and 554 MHz in the two bands of interest. The proposed antenna covers the lower band (2.45 to 2.484/2.495 to 2.695 GHz) and upper band (5.15 to 5.825 GHz/5.25 to 5.85 GHz) allocated for Wi-Max and WLAN communication systems.

  16. Structure, stability, and cluster-cage interactions in nitride clusterfullerenes M3N@C2n (M = Sc, Y; 2n = 68-98): a density functional theory study.

    PubMed

    Popov, Alexey A; Dunsch, Lothar

    2007-09-26

    Extensive semiempirical calculations of the hexaanions of IPR (isolated pentagon rule) and non-IPR isomers of C(68)-C(88) and IPR isomers of C(90)-C(98) followed by DFT calculations of the lowest energy structures were performed to find the carbon cages that can provide the most stable isomers of M(3)N@C(2n) clusterfullerenes (M = Sc, Y) with Y as a model for rare earth ions. DFT calculations of isomers of M(3)N@C(2n) (M = Sc, Y; 2n = 68-98) based on the most stable C(2n)(6-) cages were also performed. The lowest energy isomers found by this methodology for Sc(3)N@C(68), Sc(3)N@C(78), Sc(3)N@C(80), Y(3)N@C(78), Y(3)N@C(80), Y(3)N@C(84), Y(3)N@C(86), and Y(3)N@C(88) are those that have been shown to exist by single-crystal X-ray studies as Sc(3)N@C(2n) (2n = 68, 78, 80), Dy(3)N@C(80), and Tb(3)N@C(2n) (2n = 80, 84, 86, 88) clusterfullerenes. Reassignment of the carbon cage of Sc(2)@C(76) to the non-IPR Cs: 17490 isomer is also proposed. The stability of nitride clusterfullerenes was found to correlate well with the stability of the empty 6-fold charged cages. However, the dimensions of the cage in terms of its ability to encapsulate M(3)N clusters were also found to be an important factor, especially for the medium size cages and the large Y(3)N cluster. In some cases the most stable structures are based on the different cage isomers for Sc(3)N and Y(3)N clusters. Up to the cage size of C(84), non-IPR isomers of C(2n)(6-) and M(3)N@C(2n) were found to compete with or to be even more stable than IPR isomers. However, the number of adjacent pentagon pairs in the most stable non-IPR isomers decreases as cage size increases: the most stable M(3)N@C(2n) isomers have three such pairs for 2n = 68-72, two pairs for n = 74-80, and only one pair for n = 82, 84. For C(86) and C(88) the lowest energy IPR isomers are much more stable than any non-IPR isomer. The trends in the stability of the fullerene isomers and the cluster-cage binding energies are discussed, and general rules for stability of clusterfullerenes are established. Finally, the high yield of M(3)N@C(80) (Ih) clusterfullerenes for any metal is explained by the exceptional stability of the C(80)(6-) (Ih: 31924) cage, rationalized by the optimum distribution of the pentagons leading to the minimization of the steric strain, and structural similarities of C(80) (Ih: 31924) with the lowest energy non-IPR isomers of C(760(6-), C(78)(6-), C(82)(6-), and C(84)(6-) pointed out.

  17. Uranyl ion coordination

    USGS Publications Warehouse

    Evans, H.T.

    1963-01-01

    A review of the known crystal structures containing the uranyl ion shows that plane-pentagon coordination is equally as prevalent as plane-square or plane-hexagon. It is suggested that puckered-hexagon configurations of OH - or H2O about the uranyl group will tend to revert to plane-pentagon coordination. The concept of pentagonal coordination is invoked for possible explanations of the complex crystallography of the natural uranyl hydroxides and the unusual behavior of polynuclear ions in hydrolyzed uranyl solutions.

  18. Self-Organization of Metal Nanoparticles in Light: Electrodynamics-Molecular Dynamics Simulations and Optical Binding Experiments.

    PubMed

    McCormack, Patrick; Han, Fei; Yan, Zijie

    2018-02-01

    Light-driven self-organization of metal nanoparticles (NPs) can lead to unique optical matter systems, yet simulation of such self-organization (i.e., optical binding) is a complex computational problem that increases nonlinearly with system size. Here we show that a combined electrodynamics-molecular dynamics simulation technique can simulate the trajectories and predict stable configurations of silver NPs in optical fields. The simulated dynamic equilibrium of a two-NP system matches the probability density of oscillations for two optically bound NPs obtained experimentally. The predicted stable configurations for up to eight NPs are further compared to experimental observations of silver NP clusters formed by optical binding in a Bessel beam. All configurations are confirmed to form in real systems, including pentagonal clusters with five-fold symmetry. Our combined simulations and experiments have revealed a diverse optical matter system formed by anisotropic optical binding interactions, providing a new strategy to discover artificial materials.

  19. Observation of structure transition as a function of temperature in depositing hydrogenated sp2-rich carbon films

    NASA Astrophysics Data System (ADS)

    Wang, Yongfu; Gao, Kaixiong; Zhang, Junyan

    2018-05-01

    In this study, we carried out the transition experiments of graphite-like (GL) to fullerene-like (FL) structures by placing high temperature steel substrates in the depositing environment which can form FL hydrogenated carbon films. We investigated the changes of bond mixtures, H content, aromatic clusters and internal stress at the transition process, and proposed the transformation mechanism inferred from Raman, TEM cross-section, FTIR and XPS results. It was found that the size of aromatic clusters and accordingly graphene planes and the formation of edge dangling bonds were the key steps. H+ bombardment leaded to the splitting of large graphene planes (at GL stage) into more and smaller planes (at FL stage) and the formation of edge dangling bonds; Some of these dangling bonds were reduced by the formation of pentagons and subsequent curving of the smaller planes, which were an indicator of FL structures.

  20. Structural link between giant molybdenum oxide based ions and derived Keggin structure: modular assemblies based on the [BW11O39]9- ion and pentagonal {M'M5} units (M' = W; M = Mo,W).

    PubMed

    Leclerc-Laronze, Nathalie; Marrot, Jérôme; Thouvenot, René; Cadot, Emmanuel

    2009-01-01

    Linked to the Pentagon: The addition of molybdate to [HBW(11)O(39)](8-) ions leads to the formation of mixed pentagonal units {W(Mo(5))} and {W(WMo(4))} trapped as linkers in the resulting modular assemblies, thus establishing the first link between the conventional Keggin ion derivatives and the giant molybdenum oxide and keplerate ions.

  1. Stakeholder Analysis of Integrating Women Into Ground Combat Units

    DTIC Science & Technology

    2014-06-01

    article posted on SaukValley.com titled “Sources: Pentagon Rules Shift on Women in Combat,” Lolita C. Baldor cites Bhagwati regarding news about plans...Jan-13 AP Sources: Pentagon Open Combat Roles to Women Lolita C. Baldor Associated Press 17-Jan-14 Military Women in Combat Nancy Carol Squidoo...Security Journal 9-Feb-12 Sources: Pentagon rules shift on women in combat Lolita C. Baldor SaukValley.com 24-Oct-13 A Voice for Men None named

  2. Fullerene formation and annealing

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

    Mintmire, J.W.

    1996-04-05

    Why does the highly symmetric carbon cluster C{sub 60} form in such profusion under the right conditions? This question was first asked in 1985, when Kroto suggested that the predominance of the C{sub 60} carbon clusters observed in the molecular beam experiments could be explained by the truncated icosahedral (or soccer ball) form. The name given to this cluster, buckminsterfullerene, led to the use of the term fullerenes for the family of hollow-cage carbon clusters made up of even numbers of triply coordinated carbons arranged with 12 pentagonal rings and an almost arbitrary number of hexagonal rings. More than amore » decade later, we still lack a completely satisfying understanding of the fundamental chemistry that takes place during fullerene formation. Most current models for fullerene formation require a facile mechanism for ring rearrangement in the fullerene structure, but the simplest proposed mechanisms are believed to have unrealistically high activation barriers. In recent research calculations have suggested that atomic carbon in the reaction mixture could act as a catalyst and allow substantially lower activation barriers for fullerene annealing. This article discusses the background for this research and other adjunct research. 14 refs.« less

  3. Defense.gov Special Report: Parade Honors Robert M. Gates

    Science.gov Websites

    Medal of Freedom WASHINGTON - At his Armed Forces Farewell Tribute on the Pentagon's parade field Pentagon farewell ceremony at which Gates was awarded the Presidential Medal of Freedom. Story Mullen Lauds

  4. The qualitative scoring MMSE pentagon test (QSPT): a new method for differentiating dementia with Lewy Body from Alzheimer's disease.

    PubMed

    Caffarra, Paolo; Gardini, Simona; Dieci, Francesca; Copelli, Sandra; Maset, Laura; Concari, Letizia; Farina, Elisabetta; Grossi, Enzo

    2013-01-01

    The differential diagnosis across different variants of degenerative diseases is sometimes controversial. This study aimed to validate a qualitative scoring method for the pentagons copy test (QSPT) of Mini-Mental State Examination (MMSE) based on the assessment of different parameters of the pentagons drawing, such as number of angles, distance/intersection, closure/opening, rotation, closing-in, and to verify its efficacy to differentiate dementia with Lewy Body (DLB) from Alzheimer's disease (AD). We established the reliability of the qualitative scoring method through the inter-raters and intra-subjects analysis. QSPT was then applied to forty-six AD and forty-six DLB patients, using two phases statistical approach, standard and artificial neural network respectively. DLB patients had significant lower total score in the copy of pentagons and number of angles, distance/intersection, closure/opening, rotation compared to AD. However the logistic regression did not allow to establish any suitable modeling, whereas using Auto-Contractive Map (Auto-CM) the DLB was more strongly associated with low scores in some qualitative parameters of pentagon copying, i.e. number of angles and opening/closure and, for the remaining subitems of the MMSE, in naming, repetition and written comprehension, and for demographic variables of gender (male) and education (6-13 years). Twist system modeling showed that the QSPT had a good sensitivity (70.29%) and specificity (78.67%) (ROC-AUC 0.74). The proposed qualitative method of assessment of pentagons copying used in combination with non-linear analysis, showed to be consistent and effective in the differential diagnosis between Lewy Body and Alzheimer's dementia.

  5. The Pentagon: The First Fifty Years

    DTIC Science & Technology

    1992-01-01

    Secretary of War Stimson reviewed it. Initially "skeptical," Stimson finally concurrcd. He wrote in his diary that "it will cost a lot of money, but it will...wrote in his diary : "It struck me as so fantastic that I did not express myself to him, but I told Somervell afterwards... I should absolutely refuse to...8217l Jill10 i"Il LtW ILI il Ih( "IM Ol*110 II )’(1 ol11 ,(\\ o n u l tl,1 + Rivci Eqttancc At ’M AyA I’wP e Pentagon Lore The Pentagon entered into

  6. Walter Reed Army Medical Center's mental health response to the Pentagon attack.

    PubMed

    Cozza, Stephen J; Huleatt, William J; James, Larry C

    2002-09-01

    The September 11 terrorist attack on the Pentagon captured the attention and concern of America as well as the world. Given the extent of devastation, and the number of deaths at the Pentagon, it was believed that the uniformed mental health services would serve a pivotal role in the recovery and relief efforts. This article provides a synopsis of the complex and multidisciplinary mental health services provided by Walter Reed Army Medical Center in the wake of the September 11 attack on the Pentagon. This article offers an overview of the functions and roles of mental health team members, describes a constellation of services rendered, and describes how missions differed inside and outside of the Pentagon. Additionally, the authors provide the reader with how services were provided at the Family Assistance Center to family members of those killed during the attack. Liaison with civilian medical, mental health, and relief agencies and facilities will be discussed as well. The mental health response was an intensive and complicated experience and has yielded many lesson learned. To this end, the authors will provide the reader with an understanding of how the lessons learned during this mission may assist mental health commanders and leaders in planning and responding to similar deployments in the future.

  7. 32 CFR 234.1 - Definitions.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... Number 2, the Pentagon heating and sewage treatment plants, and other related facilities are located... Washington County, Maryland, and other related facilities. The Pentagon Reservation shall include all..., by compressed gas, or by spring power; any bow and arrow, crossbow, blowgun, spear gun, hand-thrown...

  8. 32 CFR 234.1 - Definitions.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... Number 2, the Pentagon heating and sewage treatment plants, and other related facilities are located... Washington County, Maryland, and other related facilities. The Pentagon Reservation shall include all..., by compressed gas, or by spring power; any bow and arrow, crossbow, blowgun, spear gun, hand-thrown...

  9. 32 CFR 234.1 - Definitions.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... Number 2, the Pentagon heating and sewage treatment plants, and other related facilities are located... Washington County, Maryland, and other related facilities. The Pentagon Reservation shall include all..., by compressed gas, or by spring power; any bow and arrow, crossbow, blowgun, spear gun, hand-thrown...

  10. 32 CFR 234.1 - Definitions.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... Number 2, the Pentagon heating and sewage treatment plants, and other related facilities are located... Washington County, Maryland, and other related facilities. The Pentagon Reservation shall include all..., by compressed gas, or by spring power; any bow and arrow, crossbow, blowgun, spear gun, hand-thrown...

  11. 32 CFR 234.1 - Definitions.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... Number 2, the Pentagon heating and sewage treatment plants, and other related facilities are located... Washington County, Maryland, and other related facilities. The Pentagon Reservation shall include all..., by compressed gas, or by spring power; any bow and arrow, crossbow, blowgun, spear gun, hand-thrown...

  12. Millimeter-wave Interferometric Sensing

    DTIC Science & Technology

    2011-09-01

    THE SECY OF DEFNS ATTN ODDRE (R&AT) THE PENTAGON WASHINGTON DC 20301-3080 1 CD OFC OF THE SECY OF DEFNS ATTN OUSD(A&T) 3080 DEFENSE...PENTAGON WASHINGTON DC 20301-7100 1 UNDER SECY OF DEFNS FOR RSRCH & ENGRG ATTN RSRCH & ADVNCD TECHLGY DEPART OF DEFNS

  13. Pentagon Reservation Maintenance Revolving Fund

    DTIC Science & Technology

    2001-07-02

    financial statements of both the DoD and the Federal Government. The DoD incorporates the Pentagon Reservation Maintenance Revolving Fund into the...Consequently, the DoD must accurately report property, plant, and equipment in order for the Government to achieve a favorable opinion on the consolidated

  14. Enhancing immunomodulation on innate immunity by shape transition among RNA triangle, square and pentagon nanovehicles

    PubMed Central

    Khisamutdinov, Emil F.; Li, Hui; Jasinski, Daniel L.; Chen, Jiao; Fu, Jian; Guo, Peixuan

    2014-01-01

    Modulation of immune response is important in cancer immunotherapy, vaccine adjuvant development and inflammatory or immune disease therapy. Here we report the development of new immunomodulators via control of shape transition among RNA triangle, square and pentagon. Changing one RNA strand in polygons automatically induced the stretching of the interior angle from 60° to 90° or 108°, resulting in self-assembly of elegant RNA triangles, squares and pentagons. When immunological adjuvants were incorporated, their immunomodulation effect for cytokine TNF-α and IL-6 induction was greatly enhanced in vitro and in animals up to 100-fold, while RNA polygon controls induced unnoticeable effect. The RNA nanoparticles were delivered to macrophages specifically. The degree of immunostimulation greatly depended on the size, shape and number of the payload per nanoparticles. Stronger immune response was observed when the number of adjuvants per polygon was increased, demonstrating the advantage of shape transition from triangle to pentagon. PMID:25092921

  15. The pentagon relation and incidence geometry

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

    Doliwa, Adam, E-mail: doliwa@matman.uwm.edu.pl; Sergeev, Sergey M., E-mail: Sergey.Sergeev@canberra.edu.au

    2014-06-01

    We define a map S:D²×D²→D²×D², where D is an arbitrary division ring (skew field), associated with the Veblen configuration, and we show that such a map provides solutions to the functional dynamical pentagon equation. We explain that fact in elementary geometric terms using the symmetry of the Veblen and Desargues configurations. We introduce also another map of a geometric origin with the pentagon property. We show equivalence of these maps with recently introduced Desargues maps which provide geometric interpretation to a non-commutative version of Hirota's discrete Kadomtsev–Petviashvili equation. Finally, we demonstrate that in an appropriate gauge the (commutative version ofmore » the) maps preserves a natural Poisson structure—the quasiclassical limit of the Weyl commutation relations. The corresponding quantum reduction is then studied. In particular, we discuss uniqueness of the Weyl relations for the ultra-local reduction of the map. We give then the corresponding solution of the quantum pentagon equation in terms of the non-compact quantum dilogarithm function.« less

  16. Further evidence that rats rely on local rather than global spatial information to locate a hidden goal: reply to Cheng and Gallistel (2005).

    PubMed

    McGregor, Anthony; Jones, Peter M; Good, Mark A; Pearce, John M

    2006-07-01

    Naive male Hooded Lister rats (Rattus norvegicus) were required to find a submerged platform in a right-angled corner between a long and a short wall of a pool in the shape of an irregular pentagon. Tests in a rectangular pool revealed a preference for the corners that corresponded with the correct corner in the pentagon. These findings indicate that rats identified the correct corner in the pentagon by local cues. They contradict the suggestion that rats navigate by moving in a particular direction relative to the principal axis of the shape of their environment.

  17. Defending the Environment at the Department of Defense: Using Environmentally Preferable Purchasing Procedures to Maintain the Pentagon and Other DOD Facilities

    EPA Pesticide Factsheets

    To demonstrate the ways environmentally preferable purchasing principles are currently being applied, EPA is documenting pilot procurement projects. This case describes efforts by the U.S. DOD to introduce these practices to the Pentagon.

  18. 32 CFR Appendix B to Part 516 - Mailing Addresses

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ...-2200 THE AJAG FOR CIVIL LAW & LITIGATION, THE JUDGE ADVOCATE GENERAL, 2200 ARMY PENTAGON, WASHINGTON... National Defense Department of Defense (Continued) DEPARTMENT OF THE ARMY AID OF CIVIL AUTHORITIES AND... STREET, ARLINGTON, VA 22203-1837 CONTRACT LAW DIVISION, THE JUDGE ADVOCATE GENERAL, 2200 ARMY PENTAGON...

  19. 32 CFR Appendix B to Part 516 - Mailing Addresses

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ...-2200 THE AJAG FOR CIVIL LAW & LITIGATION, THE JUDGE ADVOCATE GENERAL, 2200 ARMY PENTAGON, WASHINGTON... National Defense Department of Defense (Continued) DEPARTMENT OF THE ARMY AID OF CIVIL AUTHORITIES AND... STREET, ARLINGTON, VA 22203-1837 CONTRACT LAW DIVISION, THE JUDGE ADVOCATE GENERAL, 2200 ARMY PENTAGON...

  20. 32 CFR Appendix B to Part 516 - Mailing Addresses

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ...-2200 THE AJAG FOR CIVIL LAW & LITIGATION, THE JUDGE ADVOCATE GENERAL, 2200 ARMY PENTAGON, WASHINGTON... National Defense Department of Defense (Continued) DEPARTMENT OF THE ARMY AID OF CIVIL AUTHORITIES AND... STREET, ARLINGTON, VA 22203-1837 CONTRACT LAW DIVISION, THE JUDGE ADVOCATE GENERAL, 2200 ARMY PENTAGON...

  1. 78 FR 59341 - Proposed Collection; Comment Request

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-09-26

    ...; Comment Request AGENCY: Pentagon Force Protection Agency, DoD. ACTION: Notice. SUMMARY: In compliance with Section 3506(c)(2)(A) of the Paperwork Reduction Act of 1995, the Pentagon Force Protection Agency (PFPA... minimize the burden of the information collection on respondents, including through the use of automated...

  2. Selected AB4 2−/− (A = C, Si, Ge; B = Al, Ga, In) ions: a battle between covalency and aromaticity, and prediction of square planar Si in SiIn4 2−/−†

    PubMed Central

    Alexandrova, Anastassia N.; Nayhouse, Michael J.; Huynh, Mioy T.; Kuo, Jonathan L.; Melkonian, Arek V.; Chavez, Gerardo; Hernando, Nina M.; Kowal, Matthew D.; Liu, Chi-Ping

    2012-01-01

    CAl4 2−/− (D4h, 1A1g) is a cluster ion that has been established to be planar, aromatic, and contain a tetracoordinate planar C atom. Valence isoelectronic substitution of C with Si and Ge in this cluster leads to a radical change of structure toward distorted pentagonal species. We find that this structural change goes together with the cluster acquiring partial covalency of bonding between Si/Ge and Al4, facilitated by hybridization of the atomic orbitals (AOs). Counter intuitively, for the AAl4 2−/− (A = C, Si, Ge) clusters, hybridization in the dopant atom is strengthened from C, to Si, and to Ge, even though typically AOs are more likely to hybridize if they are closer in energy (i.e. in earlier elements in the Periodic Table). The trend is explained by the better overlap of the hybrids of the heavier dopants with the orbitals of Al4. From the thus understood trend, it is inferred that covalency in such clusters can be switched off, by varying the relative sizes of the AOs of the main element and the dopant. Using this mechanism, we then successfully killed covalency in Si, and predicted a new aromatic cluster ion containing a tetracoordinate square planar Si, SiIn4 2−/−. PMID:22868353

  3. Icosahedral and decagonal quasicrystals of intermetallic compounds are multiple twins of cubic or orthorhombic crystals composed of very large atomic complexes with icosahedral point-group symmetry in cubic close packing or body-centered packing: Structure of decagonal Al6Pd

    PubMed Central

    Pauling, Linus

    1989-01-01

    A doubly icosahedral complex involves roughly spherical clusters of atoms with icosahedral point-group symmetry, which are themselves, in parallel orientation, icosahedrally packed. These complexes may form cubic crystallites; three structures of this sort have been identified. Analysis of electron diffraction photographs of the decagonal quasicrystal Al6Pd has led to its description as involving pentagonal twinning of an orthorhombic crystal with a = 51.6 Å, b = 37.6 Å, and c = 33.24 Å, with about 4202 atoms in the unit, comprising two 1980-atom doubly icosahedral complexes, each involving icosahedral packing of 45 44-atom icosahedral complexes (at 0 0 0 and 1/2 1/2 1/2) and 242 interstitial atoms. The complexes and clusters are oriented with one of their fivefold axes in the c-axis direction. Images PMID:16594092

  4. Icosahedral and decagonal quasicrystals of intermetallic compounds are multiple twins of cubic or orthorhombic crystals composed of very large atomic complexes with icosahedral point-group symmetry in cubic close packing or body-centered packing: Structure of decagonal Al(6)Pd.

    PubMed

    Pauling, L

    1989-12-01

    A doubly icosahedral complex involves roughly spherical clusters of atoms with icosahedral point-group symmetry, which are themselves, in parallel orientation, icosahedrally packed. These complexes may form cubic crystallites; three structures of this sort have been identified. Analysis of electron diffraction photographs of the decagonal quasicrystal Al(6)Pd has led to its description as involving pentagonal twinning of an orthorhombic crystal with a = 51.6 A, b = 37.6 A, and c = 33.24 A, with about 4202 atoms in the unit, comprising two 1980-atom doubly icosahedral complexes, each involving icosahedral packing of 45 44-atom icosahedral complexes (at 0 0 0 and 1/2 1/2 1/2) and 242 interstitial atoms. The complexes and clusters are oriented with one of their fivefold axes in the c-axis direction.

  5. Li7(BH)5(+): a new thermodynamically favored star-shaped molecule.

    PubMed

    Torres-Vega, Juan J; Vásquez-Espinal, Alejandro; Beltran, Maria J; Ruiz, Lina; Islas, Rafael; Tiznado, William

    2015-07-15

    The potential energy surfaces (PESs) of Lin(BH)5(n-6) systems (where n = 5, 6, and 7) were explored using the gradient embedded genetic algorithm (GEGA) program, in order to find their global minima conformations. This search predicts that the lowest-energy isomers of Li6(BH)5 and Li7(BH)5(+) contain a (BH)5(6-) pentagonal fragment, which is isoelectronic and structurally analogous to the prototypical aromatic hydrocarbon anion C5H5(-). Li7(BH)5(+), along with Li7C5(+), Li7Si5(+) and Li7Ge5(+), joins a select group of clusters that adopt a seven-peak star-shape geometry, which is favored by aromaticity in the central five-membered ring, and by the preference of Li atoms for bridging positions. The theoretical analysis of chemical bonding, based on magnetic criteria, supports the notion that electronic delocalization is an important stabilization factor in all these star-shaped clusters.

  6. Short and Medium-Range Order in Liquid Ternary Al80Co10Ni10, Al72.5Co14.5Ni13, and Al65Co17.5Ni17.5 Alloys

    NASA Astrophysics Data System (ADS)

    Roik, Oleksandr S.; Samsonnikov, Oleksiy; Kazimirov, Volodymyr; Sokolskii, Volodymyr

    2010-01-01

    A local short-to-intermediate range order of liquid Al80Co10Ni10, Al72.5Co14.5Ni13, and Al65Co17.5Ni17.5 alloys was examined by X-ray diffraction and the reverse Monte Carlo modelling. The comprehensive analysis of three-dimensional models of the liquid ternary alloys was performed by means of the Voronoi-Delaunay method. The existence of a prepeak on the S(Q) function of the liquid alloys is caused by medium range ordering of 3d-transition metal atoms in dense-packed polytetrahedral clusters at temperatures close to the liquidus. The non-crystalline clusters, represented by aggregates of pentagons that consist of good tetrahedra, and chemical short-range order lead to the formation of the medium range order in the liquid binary Al-Ni, Al-Co and ternary Al-Ni-Co alloys.

  7. A bronze matryoshka: the discrete intermetalloid cluster [Sn@Cu12@Sn20](12-) in the ternary phases A12Cu12Sn21 (A = Na, K).

    PubMed

    Stegmaier, Saskia; Fässler, Thomas F

    2011-12-14

    The synthesis and crystal structure of the first ternary A-Cu-Sn intermetallic phases for the heavier alkali metals A = Na to Cs is reported. The title compounds A(12)Cu(12)Sn(21) show discrete 33-atom intermetalloid Cu-Sn clusters {Sn@Cu(12)@Sn(20)}, which are composed of {Sn(20)} pentagonal dodecahedra surrounding {Cu(12)} icosahedra with single Sn atoms at the center. Na(12)Cu(12)Sn(21) and K(12)Cu(12)Sn(21) were characterized by single-crystal XRD studies, and the successful synthesis of analogous A-Cu-Sn compounds with A = Rb and Cs is deduced from powder XRD data. The isotypic A(12)Cu(12)Sn(21) phases crystallize in the cubic space group Pn ̅3m (No. 224), with the Cu-Sn clusters adopting a face centered cubic arrangement. A formal charge of 12- can be assigned to the {Sn@Cu(12)@Sn(20)} cluster unit, and the interpretation of the title compounds as salt-like intermetallic phases featuring discrete anionic intermetalloid [Sn@Cu(12)@Sn(20)](12-) clusters separated by alkali metal cations is supported by electronic structure calculations. For both Na(12)Cu(12)Sn(21) and K(12)Cu(12)Sn(21), DFT band structure calculations (TB-LMTO-ASA) reveal a band gap. The discrete [Sn@Cu(12)@Sn(20)](12-) cluster is analyzed in consideration of the molecular orbitals obtained from hybrid DFT calculations (Gaussian 09) for the cluster anion. The [Sn@Cu(12)@Sn(20)](12-) cluster MOs can be classified with labels indicating the numbers of radial and angular nodes, in the style of spherical shell models of cluster bonding. © 2011 American Chemical Society

  8. Cyber Operations and Cyber Terrorism, Handbook Number 1.02

    DTIC Science & Technology

    2005-08-15

    Quinn, “Teen Hackers Plead Guilty to Stunning Pentagon Attacks,” Reuters, 31 July 1998, 1; available from http://www.geocities.com/ Area51 ...Hackers Plead Guilty to Stunning Pentagon Attacks.” Reuters, 31 July 1998, 1. Available from http://www.geocities.com/ Area51 /Shadowlands/6583

  9. Worldwide Emerging Environmental Issues Affecting the U.S. Military. May 2009

    DTIC Science & Technology

    2009-05-01

    devices can disable the power grid of an entire region; and research on computer-mediated telepathy such as Silent Talk might one day be used to intercept...Pentagon Preps Soldier Telepathy Push http://www.wired.com/dangerroom/2009/05/pentagon-preps-soldier- telepathy -push/ Item 2. New International

  10. 77 FR 57560 - Agency Information Collection Activities: Submission for OMB Review; Comment Request

    Federal Register 2010, 2011, 2012, 2013, 2014

    2012-09-18

    ... (Pentagon Federal) is piloting this fall. The research is designed to result in recommendations for.... The research activities will be conducted by phone surveys of consumers who will have received the... collection titled, ``Pentagon Federal Credit Card Agreement Simplification Survey.'' The proposed collection...

  11. Heterometallic mixed-valence copper(I,II) cyanides that were tuned by using the chelate effect: discovery of famous Cairo pentagonal tiling and unprecedented (3,4)-connected {8(3)}2{8(6)} topological 3D net.

    PubMed

    Qin, Ying-Lian; Yao, Ru-Xin; Wu, Guo-Xing; Liu, Min-Min; Zhang, Xian-Ming

    2013-07-01

    By using environmentally friendly [Ni(CN)4](2-) as a cyanide source, three new heterometallic cyano-bridged mixed-valence Cu(I)/Cu(II) coordination polymers with three different electronic configurations (d(8)-d(10)), that is, [Cu2Ni(CN)5(H2O)3] (1), [Cu2Ni(CN)5(pn)H2O] (2), and [Cu3Ni(CN)6(pn)2] (3, pn = 1,2-propane diamine) have been synthesized by gradually increasing the amount of pn. Compound 1, which was hydrothermally synthesized in the absence of pn ligand, exhibits the famous 2D Cairo pentagonal tiling, in which the Cu(I), Cu(II), and Ni(II) atoms act as trigonal, T-shaped, and square-planar nodes, respectively. Notably, there are three water molecules located at the meridianal positions of the octahedrally coordinated Cu(II) atom in compound 1. A similar reaction, except for the addition of a small amount of pn, generated a similar Cairo pentagonal tiling layer in which two of the water molecules that were located at the meridianal positions of the octahedrally coordinated Cu(II) atom were replaced by a chelating pn group. Another similar hydrothermal reaction, with the addition of a larger amount of pn, yielded compound 3, which showed a related two-fold-interpenetrated (3,4)-connected 3D framework with an unprecedented {8(3)}2{8(6)} topology in which the Cu(II) atom was chelated by two pn groups. These structural changes between compounds 1-3 can be explained by the chelating effect of the pn group. The replacement of two meridianally coordinated water molecules on the octahedral Cu(II) atom in compound 1 by a pn group gives compound 2, which shows similar Cairo tiling, and a further increase in the amount of pn results in the formation of the [Cu(NC)2(pn)2] unit and the two-fold-interpenetrated 3D framework of compound 3. The mixed-valence properties of compounds 1, 2, and 3 were confirmed by variable-temperature magnetic-susceptibility measurements. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. Many faces of carbon

    NASA Astrophysics Data System (ADS)

    Wang, Qian; Zhang, Shunhong; Jena, Puru

    2016-12-01

    Due to the special electronic configuration, small atomic size, light mass, and flexible bonding features, carbon exhibits many different structural configurations with very different physical and chemical properties. Here we focus our discussion on three recent forms of carbon, namely, metallic carbon, magnetic carbon, and all-pentagon-based carbon. The metallic carbon can be used for metallic interconnects in future electronic circuits, nano devices and microprocessors while the magnetic carbon can have applications in spintronics. All-pentagon-based carbon nano-structure, penta-graphene, not only expands the family of carbon materials with a number of new features, but also provides the materials basis for the 2D packing of pentagons pursued by mathematicians for almost a century.

  13. Two-dimensional pentagonal CrX (X = S, Se or Te) monolayers: antiferromagnetic semiconductors for spintronics and photocatalysts.

    PubMed

    Chen, Wenzhou; Kawazoe, Yoshiyuki; Shi, Xingqiang; Pan, Hui

    2018-06-25

    Two dimensional (2D) materials with hexagonal building blocks have received tremendous interest in recent years and show promise as nanoscale devices for versatile applications. Herein, we propose a new family of 2D pentagonal CrX (X = S, Se or Te) monolayers (penta-CrX) for applications in electronics, spintronics and photocatalysis. We find that the 2D penta-CrX monolayers are thermally, structurally and mechanically stable. The penta-CrX monolayers are antiferromagnetic and semiconducting. We show that the magnetism is attributed to the super-exchange induced by the ionic interactions between the Cr and X atoms and can be enhanced upon applying tension. We further show that the penta-CrS and penta-CrSe monolayers show good redox potentials versus a normal hydrogen electrode, and their band gaps are comparable to the energy of a photon in the visible light region, indicating their capability of maximal utilization of solar energy for water splitting. With intrinsic semiconducting and controllable magnetic properties, the proposed penta-CrX monolayers may hold promise as flexible spintronics and photocatalysts.

  14. 32 CFR 234.17 - Vehicles and traffic safety.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 32 National Defense 2 2014-07-01 2014-07-01 false Vehicles and traffic safety. 234.17 Section 234...) MISCELLANEOUS CONDUCT ON THE PENTAGON RESERVATION § 234.17 Vehicles and traffic safety. (a) In general. Unless specifically addressed by regulations in this part, traffic and the use of vehicles within the Pentagon...

  15. 32 CFR 234.17 - Vehicles and traffic safety.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 32 National Defense 2 2012-07-01 2012-07-01 false Vehicles and traffic safety. 234.17 Section 234...) MISCELLANEOUS CONDUCT ON THE PENTAGON RESERVATION § 234.17 Vehicles and traffic safety. (a) In general. Unless specifically addressed by regulations in this part, traffic and the use of vehicles within the Pentagon...

  16. The Pentagon's Military Analyst Program

    ERIC Educational Resources Information Center

    Valeri, Andy

    2014-01-01

    This article provides an investigatory overview of the Pentagon's military analyst program, what it is, how it was implemented, and how it constitutes a form of propaganda. A technical analysis of the program is applied using the theoretical framework of the propaganda model first developed by Noam Chomsky and Edward S. Herman. Definitions…

  17. 32 CFR 234.17 - Vehicles and traffic safety.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 32 National Defense 2 2011-07-01 2011-07-01 false Vehicles and traffic safety. 234.17 Section 234...) MISCELLANEOUS CONDUCT ON THE PENTAGON RESERVATION § 234.17 Vehicles and traffic safety. (a) In general. Unless specifically addressed by regulations in this part, traffic and the use of vehicles within the Pentagon...

  18. Effects of catastrophic events on transportation system management and operations : the Pentagon and the national capital region -- September 11, 2001

    DOT National Transportation Integrated Search

    2002-04-01

    The report documents the actions taken by transportation agencies in response to the terrorist attack on the Pentagon in Arlington, Va. on September 11, and is part of a larger effort to examine the impacts of catastrophic events on transportation sy...

  19. Historical Office of the Office of the Secretary of Defense

    Science.gov Websites

    Contact DOD History Secretaries of Defense Pentagon History Renovations 9/11 Attack Images Pentagon Displays 9/11 Attack Publications Secretaries of Defense Historical Series Acquisition History Cold War Oral History Transcripts National Security Personnel System and British Nuclear History Oral History

  20. 32 CFR 234.17 - Vehicles and traffic safety.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 32 National Defense 2 2010-07-01 2010-07-01 false Vehicles and traffic safety. 234.17 Section 234...) MISCELLANEOUS CONDUCT ON THE PENTAGON RESERVATION § 234.17 Vehicles and traffic safety. (a) In general. Unless specifically addressed by regulations in this part, traffic and the use of vehicles within the Pentagon...

  1. 75 FR 39921 - Federal Advisory Committee; Defense Business Board (DBB); Correction

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-07-13

    ... contact Ms. Debora Duffy, Defense Business Board, 1155 Defense Pentagon, Room 5B-1088A, Washington, DC 20301-1155, [email protected] , (703) 697- 2168. The Board's Designated Federal Officer (DFO) is Ms. Phyllis Ferguson, Defense Business Board, 1155 Defense Pentagon, Room 5B-1088A, Washington, DC 20301-1155...

  2. Old Fears Haunt New Social Science

    ERIC Educational Resources Information Center

    Glenn, David

    2008-01-01

    In September 1965, not long after news broke about a Pentagon-sponsored program to study social conflict in South America, the Social Science Research Council played host to a meeting on overseas research. Feelings were raw. Opposition to the Vietnam War was mounting, and many scholars worried that the Pentagon's studies of conflict and…

  3. 78 FR 54471 - Proposed Data Collections Submitted for Public Comment and Recommendations

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-09-04

    ... days of this notice. Proposed Project World Trade Center Health Program Enrollment & Appeals--Pentagon... information includes the definition of each population: A Pentagon responder is someone who was a member of a... number, date of birth, and gender. The World Trade Center Health Program (WTCHP) expects to receive...

  4. A Geometric Principle May Guide Self-Assembly of Fullerene Cages from Clathrin Triskelia and from Carbon Atoms☆

    PubMed Central

    Schein, Stan; Sands-Kidner, Michelle

    2008-01-01

    Abstract Clathrin triskelia and carbon atoms alike self-assemble into a limited selection of fullerene cages (with n three connected vertices, 3n/2 edges, 12 pentagonal faces, and (n−20)/2 hexagonal faces). We show that a geometric constraint—exclusion of head-to-tail dihedral angle discrepancies (DADs)—explains this limited selection as well as successful assembly into such closed cages in the first place. An edge running from a pentagon to a hexagon has a DAD, since the dihedral angles about the edge broaden from its pentagon (tail) end to its hexagon (head) end. Of the 21 configurations of a central face and surrounding faces, six have such DAD vectors arranged head-to-tail. Of the 5770 mathematically possible fullerene cages for n ≤ 60, excluding those with any of the six configurations leaves just 15 cages plus buckminsterfullerene (n = 60), among them the known clathrin cages. Of the 216,739 mathematically possible cages for 60 < n ≤ 84, just the 50 that obey the isolated-pentagon rule, among them known carbon cages, pass. The absence of likely fullerenes for some n (30,34,46,48,52–58,62–68) explains the abundance of certain cages, including buckminsterfullerene. These principles also suggest a “probable roads” path to self-assembly in place of pentagon-road and fullerene-road hypotheses. PMID:17921209

  5. U.S.-China Military Contacts: Issues for Congress

    DTIC Science & Technology

    2013-03-19

    and reporting requirements • Obtain and review the Department of Defense (DOD)’ s plan for upcoming mil- to-mil contacts... the Principal Director for Asian and Pacific Affairs at the Office of the Secretary of Defense , testified that the Pentagon started discussions...Medical Center. September 17 At the Pentagon , Deputy Assistant Secretary of Defense for Asian and Pacific

  6. Resources and Constraints Affecting U.S. Army Activities in Latin America

    DTIC Science & Technology

    1992-09-01

    34 Washington Post, 17 January 1992, p. A12. n 7 Reported in Rick Maze, "Pentagon Persists on Reserve Cuts," Army Times, 30 December 1991, p. 6. 8 As...Security Assistance Agency Room 4B730, The Pentagon Washington, DC 20301 Dr. Riordan Roett SAIS Johns Hopkins University 1740 Massachusetts Avenue Washington

  7. The Pentagonal Principle for Self-Oriented Classes.

    ERIC Educational Resources Information Center

    Ball, Jerald T.

    Under the pentagonal principle, a class is divided into groups of five (or six) to complete a discrete learning task, which is divided into five bits. Students take turns presenting the bits; if one fails, the group takes over. In this rotation, each student leads at least once in the session; the group verifies all steps. The instructor acts…

  8. Advancing U.S. Strategic Communication through Greater Civilian-Military Coordination and Integration

    DTIC Science & Technology

    2012-06-01

    UN and other multilateral institutions. 17 16 Lolita Balder, "Pentagon propaganda an effort to "get the truth out," Associated Press, printed in the...middle east/3578183.stm (accessed March 2, 2012). Lolita Baldor, "Pentagon propaganda an effort to "get the truth out," Associated Press, printed in

  9. Edge-functionalization of armchair graphene nanoribbons with pentagonal-hexagonal edge structures.

    PubMed

    Ryou, Junga; Park, Jinwoo; Kim, Gunn; Hong, Suklyun

    2017-06-21

    Using density functional theory calculations, we have studied the edge-functionalization of armchair graphene nanoribbons (AGNRs) with pentagonal-hexagonal edge structures. While the AGNRs with pentagonal-hexagonal edge structures (labeled (5,6)-AGNRs) are metallic, the edge-functionalized (5,6)-AGNRs with substitutional atoms opens a band gap. We find that the band structures of edge-functionalized (5,6)-N-AGNRs by substitution resemble those of defect-free (N-1)-AGNR at the Γ point, whereas those at the X point show the original ones of the defect-free N-AGNR. The overall electronic structures of edge-functionalized (5,6)-AGNRs depend on the number of electrons, supplied by substitutional atoms, at the edges of functionalized (5,6)-AGNRs.

  10. 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.

  11. Defense.gov - Special Report - Remembering 9/11: We Will Never Forget

    Science.gov Websites

    Memorial WASHINGTON, Sept. 10, 2009 – On the eve of the eight-year anniversary of 9/11, Pentagon employees who witnessed that tragedy first-hand took time to reflect from inside the memorial built to commemorate that day. Story Families to Launch Docent Program at Pentagon 9/11 Memorial WASHINGTON, Sept. 10

  12. Optimizing Air Force Depot Programming to Maximize Operational Capability

    DTIC Science & Technology

    2014-03-27

    MONITORING AGENCY NAME(S) AND ADDRESS(ES) AF/A4/ 7P Lt Col Dana C. Pelleltier, dana.c.pelletier2.mil@mail.mil, (703) 693-8395 Lt Col Robert L...Charlesworth, robert.charlesworth@pentagon.af.mi Maj Steven N. Lamb, steven.lamb@pentagon.mil, (703) 695-7049 10. SPONSOR/MONITOR’S ACRONYM(S) AF/A4/ 7P 11

  13. Reforming Pentagon Decisionmaking

    DTIC Science & Technology

    2006-01-01

    that people should make decisions as rationally as possible and that deviations from the rational ideal are undesirable. Recently, however...warfighting; therefore, a rational as opposed to an intuitive system makes sense for investment decisions . Third, many Pentagon planning problems... rational planning processes, consensus among experts is that people use both intuitive and rational techniques to make good decisions F E A T U R E

  14. Novel platens to measure the hardness of a pentagonal shaped tablet.

    PubMed

    Malladi, Jaya; Sidik, Kurex; Wu, Sutan; McCann, Ryan; Dougherty, Jeffrey; Parab, Prakash; Carragher, Thomas

    2017-03-01

    Tablet hardness, a measure of the breaking force of a tablet, is based on numerous factors. These include the shape of the tablet and the mode of the application of force. For instance, when a pentagonal-shaped tablet was tested with a traditional hardness tester with flat platens, there was a large variation in hardness measurements. This was due to the propensity of vertices of the tablet to crush, referred to as an "improper break". This article describes a novel approach to measure the hardness of pentagonal-shaped tablets using modified platens. The modified platens have more uniform loading than flat platens. This is because they reduce loading on the vertex of the pentagon and apply forces on tablet edges to generate reproducible tablet fracture. The robustness of modified platens was assessed using a series of studies, which included feasibility and Gauge Repeatability & Reproducibility (R&R) studies. A key finding was that improper breaks, generated frequently with a traditional hardness tester using flat platens, were eliminated. The Gauge R&R study revealed that the tablets tested with novel platens generated consistent values in hardness measurements, independent of batch, hardness level, and day of testing, operator and tablet dosage strength.

  15. Nitrotyrosine adsorption on defective graphene: A density functional theory study

    NASA Astrophysics Data System (ADS)

    Majidi, R.; Karami, A. R.

    2015-06-01

    We have applied density functional theory to study adsorption of nitrotyrosine on perfect and defective graphene sheets. The graphene sheets with Stone-Wales (SW) defect, pentagon-nonagon (5-9) single vacancy, and pentagon-octagon-pentagon (5-8-5) double vacancy were considered. The calculations of adsorption energy showed that nitrotyrosine presents a more strong interaction with defective graphene rather than with perfect graphene sheet. The order of interaction strength is: SW>5-9>5-8-5>perfect graphene. It is found that the electronic properties of perfect and defective graphene are sensitive to the presence of nitrotyrosine. Hence, graphene sheets can be considered as a good sensor for detection of nitrotyrosine molecule which is observed in connection with several human disorders, such as Parkinson's and Alzheimer's disease.

  16. Structural building principles of complex face-centered cubic intermetallics.

    PubMed

    Dshemuchadse, Julia; Jung, Daniel Y; Steurer, Walter

    2011-08-01

    Fundamental structural building principles are discussed for all 56 known intermetallic phases with approximately 400 or more atoms per unit cell and space-group symmetry F43m, Fd3m, Fd3, Fm3m or Fm3c. Despite fundamental differences in chemical composition, bonding and electronic band structure, their complex crystal structures show striking similarities indicating common building principles. We demonstrate that the structure-determining elements are flat and puckered atomic {110} layers stacked with periodicities 2p. The atoms on this set of layers, which intersect each other, form pentagon face-sharing endohedral fullerene-like clusters arranged in a face-centered cubic packing (f.c.c.). Due to their topological layer structure, all these crystal structures can be described as (p × p × p) = p(3)-fold superstructures of a common basic structure of the double-diamond type. The parameter p, with p = 3, 4, 7 or 11, is determined by the number of layers per repeat unit and the type of cluster packing, which in turn are controlled by chemical composition.

  17. Pentagon Reservation Maintenance Revolving Fund Financial Statements - FY 1992

    DTIC Science & Technology

    1993-06-25

    3.2 million were reported. The Fund is resourced through direct appropriations and reimbursements from tenants of the Pentagon Reservation. For FY...and liabilities of $3.2 million. The Fund is resourced through direct appropriations and reimbursements from Fund property users. For FY 1992 the...Financial Statements - FY1992 4 Overview e. SizeofthePRMRF: Dollars expended: Building Operations Renovation Projects Tenant Reimbursable Total

  18. A possible reason behind the initial formation of pentagonal dodecahedron cavities in sI-methane hydrate nucleation: A DFT study

    NASA Astrophysics Data System (ADS)

    Mondal, Sukanta; Goswami, Tamal; Jana, Gourhari; Misra, Anirban; Chattaraj, Pratim Kumar

    2018-01-01

    In this letter, a possible reason behind selective host-guest organization in the initial stage of sI methane hydrate nucleation is provided, through density functional theory based calculations. In doing so, we have connected earlier experimental and theoretical observations on the structure and energetics of sI methane hydrate to our findings. Geometry and relative stability of small (H2O)5 and (H2O)6 clusters, presence of CH4 guest, integrity and cavity radius of (H2O)20 and (H2O)24, as well as the weak van der Waals type of forces, particularly dispersion interaction, are major factors responsible for initial formation of methane encapsulated dodecahedron cavity over tetrakaidecahedron.

  19. Three-dimensional visualization of coated vesicle formation in fibroblasts

    PubMed Central

    1980-01-01

    Fibroblasts apparently ingest low density lipoproteins (LDL) by a selective mechanism of receptor-mediated endocytosis involving the formation of coated vesicles from the plasma membrane. However, it is not known exactly how coated vesicles collect LDL receptors and pinch off from the plasma membrane. In this report, the quick-freeze, deep- etch, rotary-replication method has been applied to fibroblasts; it displays with unusual clarity the coats that appear under the plasma membrane at the start of receptor-mediated endocytosis. These coats appear to be polygonal networks of 7-nm strands or struts arranged into 30-nm polygons, most of which are hexagons but some of which are 5- and 7-sided rings. The proportion of pentagons in each network increases as the coated area of the plasma membrane puckers up from its planar configuration (where the network is mostly hexagons) to its most sharply curved condition as a pinched-off coated vesicle. Coats around the smallest vesicles (which are icosahedrons of hexagons and pentagons) appear only slightly different from "empty coats" purified from homogenized brain, which are less symmetrical baskets containing more pentagons than hexagons. A search for structural intermediates in this coat transformation allows a test of T. Kanaseki and K. Kadota's (1969. J. Cell Biol. 42:202--220.) original idea that an internal rearrangement in this basketwork from hexagons to pentagons could "power" coated vesicle formation. The most noteworthy variations in the typical hexagonal honeycomb are focal juxtapositions of 5- and 7-sided polygons at points of partial contraction and curvature in the basketwork. These appear to precede complete contraction into individual pentagons completely surrounded by hexagons, which is the pattern that characterizes the final spherical baskets around coated vesicles. PMID:6987244

  20. Design of Refractory Metal Heat Pipe Life Test Environment Chamber, Cooling System, and Radio Frequency Heating System

    NASA Technical Reports Server (NTRS)

    Martin, J. J.; Bragg-Sitton, S. M.; Reid, R. S.; Stewart, E. T.; Davis, J. D.

    2011-01-01

    A series of 16 Mo-44.5%Re alloy/sodium heat pipes will be experimentally tested to examine heat pipe aging. To support this evaluation, an environmental test chamber and a number of auxiliary subsystems are required. These subsystems include radio frequency (RF) power supplies/inductive coils, recirculation water coolant loops, and chamber gas conditioning. The heat pipes will be grouped, based on like power and gas mixture requirements, into three clusters of five units each, configured in a pentagonal arrangement. The highest powered heat pipe will be tested separately. Test chamber atmospheric purity is targeted at <0.3 ppb oxygen at an approximate operating pressure of 76 torr (.1.5 psia), maintained by active purification (oxygen level is comparable to a 10(exp -6) torr environment). Treated water will be used in two independent cooling circuits to remove .85 kW. One circuit will service the RF hardware while the other will maintain the heat pipe calorimetry. Initial procedures for the startup and operation of support systems have been identified. Each of these subsystems is outfitted with a variety of instrumentation, integrated with distributed real-time controllers and computers. A local area network provides communication between all devices. This data and control network continuously monitors the health of the test hardware, providing warning indicators followed by automatic shutdown should potentially damaging conditions develop. During hardware construction, a number of checkout tests.many making use of stainless steel prototype heat pipes that are already fabricated.will be required to verify operation.

  1. Is Julian Assange an International Version of Daniel Ellsberg and WikiLeaks the Modern Equivalent of the Pentagon Papers?

    ERIC Educational Resources Information Center

    Freivogel, William H.

    2011-01-01

    History has placed the stamp of approval on the publication of the Pentagon Papers, the top-secret history of the Vietnam War. If WikiLeaks editor-in-chief Julian Assange is another Daniel Ellsberg, then it is possible the website's disclosures will be viewed over time as similarly in the public interest. A classroom discussion on the release of…

  2. The Pentagon Reporters,

    DTIC Science & Technology

    1983-01-01

    Sperling , whose breakfast group of reporters meets with leading people in Washington and has become an institution in itself. Its Washington staff...particularly 61 NEWS SERVICES European and military history: "So I know who von Clausewitz was, know about the German military staff, know some of the...Down the Pentagon Drain," of news leaks, 165 67 Sperling , Godfrey (Christian Science USS Nautilus, 18 Monitor), 31 U2, 40, 90 SSAM (Soldier, Sailor

  3. The Pendulum of War and Politics

    DTIC Science & Technology

    2013-05-16

    Neil Sheehan, Fox Butterfield, Hendrick Smith and E. W. Kenworthy, The Pentagon Papers: The Secret History of the Vietnam War (New York: Quadrangle...65. Lexington: D.C. Heath and Company, 1995. McNamara, Robert S. In Retrospect, The Tragedy and Lessons of Vietnam. New York: Time Books, 1995...University Press of Kansas, 2005. Sheehan, Neil . The Pentagon Papers: As Published by the New York Times . Toronto, New York: Bantam Books , 1971. Sheehan

  4. Reforming Pentagon Strategic Decisionmaking. Strategic Forum. Number 221, July 2006

    DTIC Science & Technology

    2006-07-01

    capability that would improve Pentagon decisionmaking. Blink and Think It is commonly assumed that people can and should make decisions as rationally ... rationality ,” which not only helps them make decisions but also introduces a range of nonrational psychologi- cal factors into their thinking. An otherwise...decisionmaking shortcuts that limit their ability to make rational decisions . Strategic Forum No. 221July 2006 Institute for National Strategic Studies

  5. Department of Everything: Department of Defense Spending That Has Little to Do With National Security

    DTIC Science & Technology

    2012-11-01

    and Mathematics (STEM) programs that duplicate the work of the Department of Education and local school districts ($10.7 billion). The Department of...of science, technology, engineering, and mathematics (STEM).16 The Pentagon recently joined the cooking show craze by partnering with the...of DOD Science, Technology, Engineering, and Mathematics (STEM) Programs,” 2010. 17 The Pentagon Channel, “The Grill Sergeants,” http

  6. Complex patchy colloids shaped from deformable seed particles through capillary interactions.

    PubMed

    Meester, V; Kraft, D J

    2018-02-14

    We investigate the mechanisms underlying the reconfiguration of random aggregates of spheres through capillary interactions, the so-called "colloidal recycling" method, to fabricate a wide variety of patchy particles. We explore the influence of capillary forces on clusters of deformable seed particles by systematically varying the crosslink density of the spherical seeds. Spheres with a poorly crosslinked polymer network strongly deform due to capillary forces and merge into large spheres. With increasing crosslink density and therefore rigidity, the shape of the spheres is increasingly preserved during reconfiguration, yielding patchy particles of well-defined shape for up to five spheres. In particular, we find that the aspect ratio between the length and width of dumbbells, L/W, increases with the crosslink density (cd) as L/W = B - A·exp(-cd/C). For clusters consisting of more than five spheres, the particle deformability furthermore determines the patch arrangement of the resulting particles. The reconfiguration pathway of clusters of six densely or poorly crosslinked seeds leads to octahedral and polytetrahedral shaped patchy particles, respectively. For seven particles several geometries were obtained with a preference for pentagonal dipyramids by the rigid spheres, while the soft spheres do rarely arrive in these structures. Even larger clusters of over 15 particles form non-uniform often aspherical shapes. We discuss that the reconfiguration pathway is largely influenced by confinement and geometric constraints. The key factor which dominates during reconfiguration depends on the deformability of the spherical seed particles.

  7. The Sky This Week, 2016 February 16 - 23 - Naval Oceanography Portal

    Science.gov Websites

    very nice pentagon shape. The southernmost star in the pentagon, Al Nath, is "shared" as the are here: Home › USNO › News, Tours & Events › Sky This Week › The Sky This Week, 2016 February 16 - 23 USNO Logo USNO Navigation Tour Information USNO Scientific Colloquia Sky This Week The Sky

  8. Crystallographic interpretation of Galois symmetries for magnetic pentagonal ring

    NASA Astrophysics Data System (ADS)

    Milewski, J.; Lulek, T.; Łabuz, M.

    2017-03-01

    Galois symmetry of exact Bethe Ansatz eigenstates for the magnetic pentagonal ring within the XXX model are investigated by a comparison with crystallographic constructions of space groups. It follows that the arithmetic symmetry of Bethe parameters for the interior of the Brillouin zone admits crystallographic interpretation, in terms of the periodic square Z2 ×Z2 , that is the two-dimensional crystal lattice with Born-Karman period two in both directions.

  9. The Integrated Library System Design Concepts for a Complete Serials Control Subsystem.

    DTIC Science & Technology

    1984-08-20

    7AD-fl149 379 THE INTEGRTED LIBRARY SYSTEM DESIGN CONCEPTS FOR A 1/COMPLETE SERIALS CONTROL UBSYSTEM(U) ONLINE COMPUTER SYSTEMS INC GERMANTOWN MD 28...CONTROL SUBSYSTEM Presented to: The Pentagon Library The Pentagon Washington, DC 20310 Prepared by: Online Computer Systems, Inc. 20251 Century Blvd...MDA903-82-C-0535 9. PERFORMING ORGANIZATION NAME AND ADDRESS 10. PROGRAM ELEMENT, PROJECT, TASK AREA & WORK UNIT NUMBERS Online Computer Systems, Inc

  10. Water repellency in hydrophobic nanocapsules--molecular view on dewetting.

    PubMed

    Müller, Achim; Garai, Somenath; Schäffer, Christian; Merca, Alice; Bögge, Hartmut; Al-Karawi, Ahmed Jasim M; Prasad, Thazhe Kootteri

    2014-05-26

    The hydrophobic effect plays a major role in a variety of important phenomena in chemistry, materials science and biology, for instance in protein folding and protein-ligand interactions. Studies--performed within cavities of the unique metal oxide based porous capsules of the type {(pentagon)12(linker)30}≡{(W)W5}12{Mo2(ligand)}30 with different acetate/water ligand ratios--have provided unprecedented results revealing segregation/repellency of the encapsulated "water" from the internal hydrophobic ligand walls of the capsules, while the disordered water molecules, interacting strongly with each other via hydrogen bonding, form in all investigated cases the same type of spherical shell. The present results can be (formally) compared--but only regarding the repellency effect--with the amazing "action" of the (super)hydrophobic Lotus (Nelumbo) leaves, which are self-cleaning based on water repellency resulting in the formation of water droplets picking up dirt. The present results were obtained by constructing deliberately suitable hydrophobic interiors within the mentioned capsules. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  11. International Law and the Changing Character of War. Volume 87

    DTIC Science & Technology

    2011-01-01

    38. Id. 39. See Londono, supra note 25. 40. See, e.g., Rowan Scarborough, Pentagon Notebook: McPeak calls McCain too fat , WASHINGTON TIMES, June 26...jet fight- ers."), available at http://www.washtimes.com/news/2008/jun/26/pentagon-notebook-mcpeak -calls-mccain-too- fat /?page=2. 41. Michael Hoffman...involve "not just reasoning with opponents, but also bringing pressure, arm twisting, encouraging sanctions, and shaming ." 114 The concept of framing

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

    NASA Astrophysics Data System (ADS)

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

    2002-08-01

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

  13. Synthesis and chemistry of the open-cage cobaltaheteroborane cluster [{(η(5)-C5Me5)Co}2B2H2Se2]: a combined experimental and theoretical study.

    PubMed

    Barik, Subrat Kumar; Dorcet, Vincent; Roisnel, Thierry; Halet, Jean-François; Ghosh, Sundargopal

    2015-08-28

    Reaction of [(η(5)-C5Me5)CoCl]2 with a two-fold excess of [LiBH4·thf] followed by heating with an excess of Se powder produces the dicobaltaselenaborane species [{(η(5)-C5Me5)Co}2B2H2Se2], , in good yield. The geometry of resembles a nido pentagonal [Co2B2Se2] bipyramid with a missing equatorial vertex. It can alternatively be seen as an open cage triple-decker cluster. Isolation of permits its reaction with [Fe2(CO)9] to give heterometallic diselenametallaborane [{(η(5)-C5Me5)Co}Fe(CO)3B2H2Se2], . The geometry of is similar to that of with one of the [(η(5)-C5Me5)Co] groups replaced by the isolobal, two-electron fragment [Fe(CO)3]. Both new compounds have been characterized by mass spectrometry, and by (1)H, (11)B and (13)C NMR spectroscopy. The structural architectures have been unequivocally established by crystallographic analysis. In addition, density functional theory calculations were performed to investigate the bonding and electronic properties. The large HOMO-LUMO gaps computed for both clusters are consistent with their thermodynamic stability. Natural bond order calculations predict the absence of metal-metal bonding interaction.

  14. Summer Research Program (1992). High School Apprenticeship Program (HSAP) Reports. Volume 13. Phillips Laboratory

    DTIC Science & Technology

    1992-12-28

    Chief, Cloud Physics Section at the Phillips Laboratory Geophysics Directorate, for his assistance both in my research, and in preparing this paper; Lisa...American soccerball . Due to their hollow closed structure, the buckyballs can be used to "cage" other molecules. This potential has created a great deal of...forming a symmetrical sphere. 12-3 Physically modeling the fullerene on the computer began with the formation of a single pentagon. This pentagon was

  15. Structural and electronic stability of a volleyball-shaped B80 fullerene

    NASA Astrophysics Data System (ADS)

    Wang, Xiao-Qian

    2010-10-01

    We have studied the structural and electronic characteristics of a volleyball-shaped B80 cage using first-principles density-functional calculations. In contrast to the popularly ratified “magic” B80 buckyball with 20 hexagonal pyramids and 12 hollow pentagons, the volleyball-shaped B80 constitutes 12 pentagonal pyramids, 8 hexagonal pyramids, and 12 hollow hexagons. The B80 volleyball is markedly more stable than the previously assumed magic B80 buckyball, which is attributed to the improved aromaticity associated with the distinct configuration.

  16. The Military/Media Clash and the New Principle of War: Media Spin

    DTIC Science & Technology

    1993-06-01

    the War (New York: Birch Lane Press, 1991), 23. 124. U.S. News & World Report staff, Triumph Without Victory: The Unreported History of the Persian... Birch Lane Press, 1991. Williams, Pete. "The Persian Gulf, The Pentagon, The Press." Defense 91, May/June 1991, 10-15. ___ "The Press and the Persian Gulf...January 1992, 1. Nathan, Debbie . "Just the Good News Please: The Pentagon Prefers ’Hi-Mom’ Coverage." The Progressive, February 1991, 25-28. "No

  17. United States Intervention in Panama: The Battle Continues

    DTIC Science & Technology

    1991-02-11

    U. S. presencc in Panama in accbrda~nce with Panama Canal Tra atiuzs, arid; support the Pentagon’s proposed post -cold war concept of retucing the...the Pentagon’s proposed post -cold war concept of reducing the number of unified commands. IDT10TA4 , ADi sr I o L: r 91-01546 9 6 7 064 11111 H11Il01l...success of Operation Just Cause, there were no post -invasion plans for rebuilding :;q - 5 Panama. According to General Frederick Woerner, former

  18. The FBI is Leading the Way by Making the Private Sector an Integral Part of the Counterterrorism Homeland Security Enterprise

    DTIC Science & Technology

    2012-09-01

    Pentagon, U.S. National Parks and Monuments and Reagan National Airport. Amidst the PCC sits Pentagon City Mall, home to more than 170 stores, a movie...integrated into the homeland security apparatus. As the threat our nation and her allies face continues to evolve, so must our responses. Integrating the...Advisor Dan Moran, PhD Chair, Department of National Security Affairs iv THIS PAGE INTENTIONALLY LEFT BLANK v ABSTRACT This thesis

  19. Cost and Operational Effectiveness Analysis (COEA) for the Lightweight Water Purifier (LWP).

    DTIC Science & Technology

    1996-03-11

    HIL- ENEME , CA 93043-4328 HQ USAF/XORD, 1480 AIRFORCE PENTAGON, WASH[NGTON, DC 20330-1480 HQ ACC/CEX (ATTN-: MR. FISHER), 129 ANDREWS ST, STE 102...2014 50 2015 50 2016 50 2017 50 2018 50 2019 50 2020 50 2021 50 2022 0 S50 50 1000ROWPU-yrs 4. Initial Deployment of the 600 GPH ROWPU for Special...OPERATIONS FORCES (SOF) 07/11/95 2014 2015 2016 2017 2018 2019 2020 1.0 RDT&E-FUNDED ELEMENTS 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.01 DEVELOPMENT

  20. The first stable lower fullerene: C{sub 36}

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

    Piskoti, C.; Zettl, A.

    1998-08-01

    A new pure carbon material, presumably composed of thirty six carbon atom molecules, has been synthesized and isolated in milligram quantities. It appears as though these molecules have a closed cage structure making them the smallest member of a new class of molecules known as fullerenes, most notably of which is the soccer ball shaped C{sub 60}. However, unlike other known fullerenes, any closed, fullerene-like C{sub 36} cage will necessarily contain fused pentagon rings. Therefore, this molecule apparently violates the isolated pentagon rule, a criterion which requires isolated pentagons for stability in fullerene molecules. Striking parallels between this problem andmore » the synthesis of other fused five member fused ring systems will be discussed. Also, it will be shown that certain biological structures known as clathrin behave in a manner which gives excellent predictions about fullerenes and nanotubes. These predictions help to explain the presence of abundant quantities of C{sub 36} in arced graphite soot. {copyright} {ital 1998 American Institute of Physics.}« less

  1. Endohedral metallofullerene Sc3NC@C84: a theoretical prediction.

    PubMed

    Wang, Dong-Lai; Xu, Hong-Liang; Su, Zhong-Min; Xin, Guang

    2012-11-21

    Very recently, two novel Sc(3)NC-based cluster fullerenes Sc(3)NC@C(80) (Wang et. al. J. Am. Chem. Soc. 2010, 132, 16362) and Sc(3)NC@C(78) (Wu et. al. J. Phys. Chem. C 2011, 115, 23755) were prepared and characterized, respectively. Inspired by these findings, the possibility of encapsulating Sc(3)NC cluster in the C(84) fullerene is performed using density functional theory (DFT). Firstly, the isolated pentagon rule (IPR) D(2d) (23) C(84) fullerene is employed to encase the Sc(3)NC cluster: four possible endohedral metallofullerene isomers a-d are designed. The large binding energies (ranging from 163.7 to 210.0 kcal mol(-1)) indicate that the planar quinary cluster Sc(3)NC can be stably encapsulated in the C(84) (isomer 23) cage. Further, we consider the incorporation of Sc(3)NC into the non-IPR C(s) (51365) C(84) cage leading to isomer e and show the high stability of isomer e, which has a larger binding energy, larger HOMO-LUMO gap, higher adiabatic (vertical) ionization potential, and lower adiabatic (vertical) electron affinity than the former four Sc(3)NC@C(84) (isomer 23). Significantly, the predicted binding energy (294.2 kcal mol(-1)) of isomer e is even larger than that (289.2 and 277.7 kcal mol(-1), respectively) of the synthesized Sc(3)NC@C(80) and Sc(3)NC@C(78,) suggesting a considerable possibility for experimental realization. The (13)C NMR chemical shifts and Raman spectra of this a new endofullerene have been explored to assist future experimental characterization.

  2. Self-organized molecular films with long-range quasiperiodic order.

    PubMed

    Fournée, Vincent; Gaudry, Émilie; Ledieu, Julian; de Weerd, Marie-Cécile; Wu, Dongmei; Lograsso, Thomas

    2014-04-22

    Self-organized molecular films with long-range quasiperiodic order have been grown by using the complex potential energy landscape of quasicrystalline surfaces as templates. The long-range order arises from a specific subset of quasilattice sites acting as preferred adsorption sites for the molecules, thus enforcing a quasiperiodic structure in the film. These adsorption sites exhibit a local 5-fold symmetry resulting from the cut by the surface plane through the cluster units identified in the bulk solid. Symmetry matching between the C60 fullerene and the substrate leads to a preferred adsorption configuration of the molecules with a pentagonal face down, a feature unique to quasicrystalline surfaces, enabling efficient chemical bonding at the molecule-substrate interface. This finding offers opportunities to investigate the physical properties of model 2D quasiperiodic systems, as the molecules can be functionalized to yield architectures with tailor-made properties.

  3. Nanoparticles of layered compounds with hollow cage structures (inorganic fullerene-like structures)

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

    Tenne, R.; Homyonfer, M.; Feldman, Y.

    Using the paradigm of carbon fullerenes, it is shown that nanoparticles of inorganic compounds with a layered structure, like MoS{sub 2}, are unstable against bending and form hollow closed clusters, designated inorganic fullerene-like structures (IF). The analogy can be extended to similar nanostructures, like nanotubes (NT), nested fullerenes, fullerenes with negative curvature (Schwartzites), etc. Various synthetic routes are described to obtain isolated phases of IF. Pentagons and heptagons are expected to play a primodal role in the folding of these nanostructures but no direct evidence for their presence or their detailed structure exits so far. Depending on the structure ofmore » the unit cell of the layered compound, apexes of a different topology, like triangles or rectangles, are believed to be stable elements in IF. Applications of such nanoparticles as solid lubricants in mixtures with lubricating fluids are described.« less

  4. Structural investigation of the (010) surface of the Al13 Fe4 catalyst.

    PubMed

    Ledieu, J; Gaudry, É; Loli, L N Serkovic; Villaseca, S Alarcón; de Weerd, M-C; Hahne, M; Gille, P; Grin, Y; Dubois, J-M; Fournée, V

    2013-02-15

    We have investigated the structure of the Al(13)Fe(4)(010) surface using both experimental and ab initio computational methods. The results indicate that the topmost surface layers correspond to incomplete puckered (P) planes present in the bulk crystal structure. The main building block of the corrugated termination consists of two adjacent pentagons of Al atoms, each centered by a protruding Fe atom. These motifs are interconnected via additional Al atoms referred to as "glue" atoms which partially desorb above 873 K. The surface structure of lower atomic density compared to the bulk P plane is explained by a strong Fe-Al-Fe covalent polar interaction that preserves intact clusters at the surface. The proposed surface model with identified Fe-containing atomic ensembles could explain the Al(13)Fe(4) catalytic properties recently reported in line with the site-isolation concept [M. Armbrüster et al., Nat. Mater. 11, 690 (2012)].

  5. Water polygons in high-resolution protein crystal structures.

    PubMed

    Lee, Jonas; Kim, Sung-Hou

    2009-07-01

    We have analyzed the interstitial water (ISW) structures in 1500 protein crystal structures deposited in the Protein Data Bank that have greater than 1.5 A resolution with less than 90% sequence similarity with each other. We observed varieties of polygonal water structures composed of three to eight water molecules. These polygons may represent the time- and space-averaged structures of "stable" water oligomers present in liquid water, and their presence as well as relative population may be relevant in understanding physical properties of liquid water at a given temperature. On an average, 13% of ISWs are localized enough to be visible by X-ray diffraction. Of those, averages of 78% are water molecules in the first water layer on the protein surface. Of the localized ISWs beyond the first layer, almost half of them form water polygons such as trigons, tetragons, as well as expected pentagons, hexagons, higher polygons, partial dodecahedrons, and disordered networks. Most of the octagons and nanogons are formed by fusion of smaller polygons. The trigons are most commonly observed. We suggest that our observation provides an experimental basis for including these water polygon structures in correlating and predicting various water properties in liquid state.

  6. Water polygons in high-resolution protein crystal structures

    PubMed Central

    Lee, Jonas; Kim, Sung-Hou

    2009-01-01

    We have analyzed the interstitial water (ISW) structures in 1500 protein crystal structures deposited in the Protein Data Bank that have greater than 1.5 Å resolution with less than 90% sequence similarity with each other. We observed varieties of polygonal water structures composed of three to eight water molecules. These polygons may represent the time- and space-averaged structures of “stable” water oligomers present in liquid water, and their presence as well as relative population may be relevant in understanding physical properties of liquid water at a given temperature. On an average, 13% of ISWs are localized enough to be visible by X-ray diffraction. Of those, averages of 78% are water molecules in the first water layer on the protein surface. Of the localized ISWs beyond the first layer, almost half of them form water polygons such as trigons, tetragons, as well as expected pentagons, hexagons, higher polygons, partial dodecahedrons, and disordered networks. Most of the octagons and nanogons are formed by fusion of smaller polygons. The trigons are most commonly observed. We suggest that our observation provides an experimental basis for including these water polygon structures in correlating and predicting various water properties in liquid state. PMID:19551896

  7. Interfacing the Defense Standard Ammunition Computer System and the Air Force Combat Ammunition System: A Search for an Alternate Method.

    DTIC Science & Technology

    1985-09-01

    S. Barnes, for all the guidance received throughout this effort, and to my reader, Capt Rich Mabe , for his suggestions which helped me organize the...Pentagon AV225-0568 Washington DC 4. Capt Thomas James AFLMC/LGY AV446-4524 Gunter AFS AL 5. Herman Stein JDSSC/C321 Pentagon AV227-5762 Washington DC...Division, McLean VA, undated. 37. Itze, Capt Joe, ESD/ALSE. Telephone interview. Hanscom AFB MA, 30 May 1985. 38. James , Capt Thomas G., Computer

  8. Fullerene-like CS x: A first-principles study of synthetic growth

    NASA Astrophysics Data System (ADS)

    Goyenola, C.; Gueorguiev, G. K.; Stafström, S.; Hultman, L.

    2011-04-01

    Fullerene-Like (FL) Sulpho-Carbide (CSx) compounds have been addressed by first principles calculations. Geometry optimization and cohesive energy results are presented for the relative stability of precursor species such as C2S, CS2, and C2S2 in isolated form. The energy cost for structural defects, arising from the substitution of C by S is also reported. Similar to previously synthesized FL-CNx and FL-CPx compounds, the pentagon, the double pentagon defects as well as the Stone-Wales defects are confirmed as energetically feasible in CSx compounds.

  9. Polyoxotungstates now also with pentagonal units: supramolecular chemistry and tuning of magnetic exchange in {(M)M5}12V30 Keplerates (M = Mo, W).

    PubMed

    Todea, Ana Maria; Merca, Alice; Bögge, Hartmut; Glaser, Thorsten; Engelhardt, Larry; Prozorov, Ruslan; Luban, Marshall; Müller, Achim

    2009-06-21

    The deliberate synthesis of the Keplerate [K(20) subset{(W)W(5)O(21)(SO(4))}(12)(VO)(30)(SO(4))(H(2)O)(63)](18-) with 20 pores all closed by K(+) in a supramolecular fashion proves that it is possible to follow new routes in polyoxotungstate chemistry based on pentagonal {(W)W(5)}-type units and to tune magnetic exchange couplings in {(M)M(5)}(12)M'(30) type Keplerates.

  10. Defense Department Cyber Efforts: More Detailed Guidance Needed to Ensure Military Services Develop Appropriate Cyberspace Capabilities

    DTIC Science & Technology

    2011-05-01

    communications and on computer networks—its Global Information Grid—which are potentially jeopardized by the millions of denial-of-service attacks, hacking ...Director,a National Security Agency Chief of Staff Joint Operations Center Defense Information Systems Agency Command Center J1 J2 J3 J4 J5 J6 J7 J8...DC Joint Staff • J39, Operations, Pentagon, Washington, DC • J5 , Strategic Plans and Policy, Pentagon, Washington, DC U.S. Strategic Command • J882

  11. Magnetic anisotropy of [Mo(CN)7]4- anions and fragments of cyano-bridged magnetic networks.

    PubMed

    Chibotaru, Liviu F; Hendrickx, Marc F A; Clima, Sergiu; Larionova, Joulia; Ceulemans, Arnout

    2005-08-18

    Quantum chemistry calculations of CASSCF/CASPT2 level together with ligand field analysis are used for the investigation of magnetic anisotropy of [Mo(CN)7]4- complexes. We have considered three types of heptacyano environments: two ideal geometries, a pentagonal bipyramid and a capped trigonal prism, and the heptacyanomolybdate fragment of the cyano-bridged magnetic network K2[Mn(H2O)2]3[Mo(CN)7]2.6H2O. At all geometries the first excited Kramers doublet is found remarkably close to the ground one due to a small orbital energy gap in the ligand field spectrum, which ranges between a maximal value in the capped trigonal prism (800 cm(-1)) and zero in the pentagonal bipyramid. The small value of this gap explains (i) the axial form of the g tensor and (ii) the strong magnetic anisotropy even in strongly distorted complexes. Comparison with available experimental data for the g tensor of the mononuclear precursors reveals good agreement with the present calculations for the capped trigonal prismatic complex and a significant discrepancy for the pentagonal bipyramidal one. The calculations for the heptacyanomolybdate fragment of K2[Mn(H2O)2]3[Mo(CN)7]2.6H2O give g(perpendicular)/g(parallel) approximately 0.5 and the orientation of the local anisotropy axis close to the symmetry axis of an idealized pentagonal bipyramid. These findings are expected to be important for the understanding of the magnetism of anisotropic Mo(III)-Mn(II) cyano-bridged networks based on the [Mo(CN)7]4- building block.

  12. Polyoxometal cations within polyoxometalate anions. Seven-coordinate uranium and zirconium heteroatom groups in [(UO2)12(μ3-O)4(μ2-H2O)12(P2W15O56)4]32- and [Zr4(μ3-O)2(μ2-OH)2(H2O)4 (P2W16O59)2]14-

    NASA Astrophysics Data System (ADS)

    Gaunt, Andrew J.; May, Iain; Collison, David; Travis Holman, K.; Pope, Michael T.

    2003-08-01

    Two new composite polyoxotungstate anions with unprecedented structural features, [(UO2)12(μ3-O)4(μ2-H2O)12(P2W15O56)4]32- (1) and [Zr4(μ3-O)2(μ2-OH)2(H2O)4 (P2W16O59)2]14- (2) contain polyoxo-uranium and -zirconium clusters as bridging units. The anions are synthesized by reaction of Na12[P2W15O56] with solutions of UO2(NO3)2 and ZrCl4. The structure of 1 in the sodium salt contains four [P2W15O56]12- anions assembled into an overall tetrahedral cluster by means of trigonal bridging groups formed by three equatorial-edge-shared UO7 pentagonal bipyramids. The structure of anion 2 consists of a centrosymmetric assembly of two [P2W16O59]12- anions linked by a {Zr4O2(OH)2(H2O)4}10+ cluster. Both complexes in solution yield the expected two-line 31P-NMR spectra with chemical shifts of -2.95, -13.58 and -6.45, -13.69 ppm, respectively.

  13. PdSe2: Pentagonal Two-Dimensional Layers with High Air Stability for Electronics.

    PubMed

    Oyedele, Akinola D; Yang, Shize; Liang, Liangbo; Puretzky, Alexander A; Wang, Kai; Zhang, Jingjie; Yu, Peng; Pudasaini, Pushpa R; Ghosh, Avik W; Liu, Zheng; Rouleau, Christopher M; Sumpter, Bobby G; Chisholm, Matthew F; Zhou, Wu; Rack, Philip D; Geohegan, David B; Xiao, Kai

    2017-10-11

    Most studied two-dimensional (2D) materials exhibit isotropic behavior due to high lattice symmetry; however, lower-symmetry 2D materials such as phosphorene and other elemental 2D materials exhibit very interesting anisotropic properties. In this work, we report the atomic structure, electronic properties, and vibrational modes of few-layered PdSe 2 exfoliated from bulk crystals, a pentagonal 2D layered noble transition metal dichalcogenide with a puckered morphology that is air-stable. Micro-absorption optical spectroscopy and first-principles calculations reveal a wide band gap variation in this material from 0 (bulk) to 1.3 eV (monolayer). The Raman-active vibrational modes of PdSe 2 were identified using polarized Raman spectroscopy, and a strong interlayer interaction was revealed from large, thickness-dependent Raman peak shifts, agreeing with first-principles Raman simulations. Field-effect transistors made from the few-layer PdSe 2 display tunable ambipolar charge carrier conduction with a high electron field-effect mobility of ∼158 cm 2 V -1 s -1 , indicating the promise of this anisotropic, air-stable, pentagonal 2D material for 2D electronics.

  14. Penta-graphene: A new carbon allotrope

    DOE PAGES

    Zhang, Shunhong; Zhou, Jian; Wang, Qian; ...

    2015-02-02

    A 2D metastable carbon allotrope, penta-graphene, composed entirely of carbon pentagons and resembling the Cairo pentagonal tiling, is proposed in this paper. State-of-the-art theoretical calculations confirm that the new carbon polymorph is not only dynamically and mechanically stable, but also can withstand temperatures as high as 1000 K. Due to its unique atomic configuration, penta-graphene has an unusual negative Poisson’s ratio and ultrahigh ideal strength that can even outperform graphene. Furthermore, unlike graphene that needs to be functionalized for opening a band gap, penta-graphene possesses an intrinsic quasi-direct band gap as large as 3.25 eV, close to that of ZnOmore » and GaN. Equally important, penta-graphene can be exfoliated from T12-carbon. When rolled up, it can form pentagon-based nanotubes which are semiconducting, regardless of their chirality. When stacked in different patterns, stable 3D twin structures of T12-carbon are generated with band gaps even larger than that of T12-carbon. Finally, the versatility of penta-graphene and its derivatives are expected to have broad applications in nanoelectronics and nanomechanics.« less

  15. Metallic carbon materials

    DOEpatents

    Cohen, Marvin Lou; Crespi, Vincent Henry; Louie, Steven Gwon Sheng; Zettl, Alexander Karlwalter

    1999-01-01

    Novel metallic forms of planar carbon are described, as well as methods of designing and making them. Nonhexagonal arrangements of carbon are introduced into a graphite carbon network essentially without destroying the planar structure. Specifically a form of carbon comprising primarily pentagons and heptagons, and having a large density of states at the Fermi level is described. Other arrangements of pentagons and heptagons that include some hexagons, and structures incorporating squares and octagons are additionally disclosed. Reducing the bond angle symmetry associated with a hexagonal arrangement of carbons increases the likelihood that the carbon material will have a metallic electron structure.

  16. Effects of nitrogenous substituent groups on the benzene dication

    NASA Astrophysics Data System (ADS)

    Forgy, C. C.; Schlimgen, A. W.; Mazziotti, D. A.

    2018-05-01

    The benzene dication possesses a pentagonal-pyramidal structure with a hexacoordinated carbon. In contrast, halogenated benzene dications retain a similar structure to their parent molecules. In this work, we report on theoretical studies of the structures of the dications of benzene with nitrogenous substituents. We find that the nitrobenzene dication favours a near ideal pentagonal-pyramidal structure, while the aniline dication favours a flat, hexagonal structure. Reduced-density-matrices methods give predictions in agreement with available ab initio calculations and experiment. These results are also compared with those from the Hartree-Fock method and density functional theory.

  17. A unique fluoride nanocontainer: porous molecular capsules can accommodate an unusually high number of "rather labile" fluoride anions.

    PubMed

    Garai, Somenath; Rubčić, Mirta; Bögge, Hartmut; Haupt, Erhard T K; Gouzerh, Pierre; Müller, Achim

    2015-05-11

    The present work refers to the challenging issue of fluoride anion recognition/binding in water by taking advantage of the unique possibilities offered by the porous molecular nanocontainers of the {Mo132} Keplerate type allowing the study of a variety of new phenomena. Reaction of the highly reactive carbonate-type capsule with aqueous HF results in the release of carbon dioxide and integration of an unprecedentedly large number of fluoride anions--partly as coordinated ligands at both the pentagonal units and the linkers, partly as a disordered water/fluoride assembly inside the cavity. The internal assembly and some of the fluoride ligands are easily released, which provides interesting options for future studies regarding coordination chemistry and catalysis under confined conditions. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  18. Formation of met-cars and face-centered cubic structures. Thermodynamically or kinetically controlled

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

    Wei, S.; Guo, B.C.; Deng, H.T.

    1994-05-18

    On the basis of a series of experimental studies from our laboratory, it is well established that metallocarbohedrenes, or Met-Cars for short, are a stable class of cluster materials. To account for their exceptional stability, we initially proposed a pentagonal dodecahedron structure. This cage-like structure is consistent with all the experimental findings. In general, there are two possible structures that can be developed in these metal-carbon systems, i.e., Met-Cars and cubes. Since only one structural pattern is generally observed for one particular cluster system, it has been suggested that their thermodynamical stabilities might be responsible for the selective formation ofmore » specific structures, e.g., Met-Cars or fcc structures. Herein, we present new experimental results on the system of Nb[sub m]C[sub n] under various conditions. It is shown that the experimental conditions are extremely critical for the formation of either Met-Cars or cubic structures, as predicted by Reddy and Khanma. Moreover, the new data show that the cubic structures do not develop on top of Met-Cars, but rather, they grow independently. The experiments were performed by using both time-of-flight and quadrupole mass spectrometer techniques coupled with a laser vaporization source. 23 refs., 1 fig.« less

  19. Structural disorder in the decagonal Al-Co-Ni. I. Patterson analysis of diffuse x-ray scattering data

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

    Kobas, Miroslav; Weber, Thomas; Steurer, Walter

    The three-dimensional (3D) difference Patterson (autocorrelation) function of a disordered quasicrystal (Edagawa phase) has been analyzed. 3D diffuse x-ray diffraction data were collected in situ at 300, 1070, and 1120 K. A method, the punch-and-fill technique, has been developed for separating diffuse scattering and Bragg reflections. Its potential and limits are discussed in detail. The different Patterson maps are interpreted in terms of intercluster correlations as a function of temperature. Both at high and low temperatures, the clusters decorate the vertices of the same quasiperiodic covering. At low temperatures, for the disordered part of the structure, short-range intercluster correlations aremore » present, whereas at higher temperatures, medium-range intercluster correlations are formed. This indicates disorder mainly inside clusters at low temperatures, whereas at higher temperatures disorder takes place inside larger superclusters. Qualitatively, the Patterson maps may be interpreted by intercluster correlations mainly inside pentagonal superclusters below 1120 K, and inside the larger decagonal superclusters at 1120 K. The results of our diffraction study are published in two parts. Part I focuses on the 3D Patterson analysis based on experimental data, Part II reports modeling of structural disorder in decagonal Al-Co-Ni.« less

  20. Soft tissue distraction using pentagonal frame for long-standing traumatic flexion deformity of interphalangeal joints.

    PubMed

    Nazerani, Shaharm; Keramati, Mohammad Reza; Vahedian, Jalal; Fereshtehnejad, Seyed-Mohammad

    2012-01-01

    Interphalangeal joint contracture is a challenging complication of hand trauma, which reduces the functional capacity of the entire hand. In this study we evaluated the results of soft tissue distraction with no collateral ligament transection or volar plate removal in comparison with traditional operation of contracture release and partial ligament transection and volar plate removal. In this prospective study, a total of 40 patients in two equal groups (A and B) were studied. Patients suffering from chronic flexion contracture of abrasive traumatic nature were included. Group A were treated by soft tissue distraction using pentagonal frame technique and in Group B the contracture release was followed by finger splinting. Analyzed data revealed a significant difference between the two groups for range of motion in the proximal interphalangeal joints (P less than 0.05), while it was not meaningful in the distal interphalangeal joints (P larger than 0.05). There was not a significant difference in the degrees of flexion contracture between groups (P larger than 0.05). Regression analysis showed that using pentagonal frame technique significantly increased the mean improvement in range of motion of proximal interphalangeal joints (P less than 0.001), while the higher the preoperative flexion contracture was observed in proximal interphalangeal joints, the lower improvement was achieved in range of motion of proximal interphalangeal joints after intervention (P less than 0.001). Soft tissue distraction using pentagonal frame technique with gradual and continuous collateral ligament and surrounding joint tissues distraction combined with skin Z-plasty significantly improves the range of motion in patients with chronic traumatic flexion deformity of proximal and/or distal interphalangeal joints.

  1. Then Came the Fire: Personal Accounts From the Pentagon, 11 September 2001

    DTIC Science & Technology

    2011-01-01

    office to let folks there know what had happened. Maj. Lorie A. Brown was the Chief Nurse of the DiLorenzo Clinic at the Pentagon. She was... nurse , three medics—grab vests, grab radios, grab this. “Go, you’re going to three and four. Call me when you get there and let me know what you...volunteers coming in—”I’m a doc,” “I’m a nurse ,” “I’m here to help. What can I do?” “Okay, here’s a vest, here’s a bag. You’re going to”—you know

  2. Bond topography and nanostructure of hydrogenated fullerene-like carbon films: A comparative study

    NASA Astrophysics Data System (ADS)

    Wang, Yongfu; Gao, Kaixiong; Shi, Jing; Zhang, Junyan

    2016-09-01

    Fullerene-like nanostructural hydrogenated amorphous carbon (FL-C:H) films were prepared by dc- and pulse- plasma enhanced chemical vapor deposition technique (PECVD). Both the films exhibit relatively stresses (0.63 GPa) in spite of their FL features and nanostructural bonding configurations, especially the pentagonal carbon rings. The creation of pentagonal rings is not fully driven by thermodynamics, but is closely related to compressive stress determined by the ion bombardment at the discharged state of the pulse- and dc- discharged plasmas methods. The dc method leads to FL's basal planes which contain less cross-linkages, and causes amorphous strongly hydrogenated structures.

  3. Posttraumatic stress disorder, alcohol use, and perceived safety after the terrorist attack on the pentagon.

    PubMed

    Grieger, Thomas A; Fullerton, Carol S; Ursano, Robert J

    2003-10-01

    The authors examined posttraumatic stress disorder (PTSD), alcohol use, and perceptions of safety in a sample of survivors of the September 11, 2001, terrorist attack on the Pentagon. Analyses were conducted to examine the effect of past traumatic experience, trauma exposure, initial emotional response, and peritraumatic dissociation on probable PTSD, substance use, and perceived safety among 77 survivors seven months after the attack. Eleven respondents (14 percent) had PTSD. Those with PTSD reported higher levels of initial emotional response and peritraumatic dissociation. Ten respondents (13 percent) reported increased use of alcohol. Women were more than five times as likely as men to have PTSD and almost seven times as likely to report increased use of alcohol. Persons with higher peritraumatic dissociation were more likely to develop PTSD and report increased alcohol use. Those with lower perceived safety at seven months had higher initial emotional response and greater peritraumatic dissociation and were more likely to have PTSD, to have increased alcohol use, and to be female. The association of perceived safety with gender, the presence of PTSD, and increased alcohol use among survivors of the terrorist attack on the Pentagon warrants further study.

  4. PdSe 2: Pentagonal Two-Dimensional Layers with High Air Stability for Electronics

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

    Oyedele, Akinola D.; Yang, Shize; Liang, Liangbo

    Most studied two-dimensional (2D) materials exhibit isotropic behavior due to high lattice symmetry; however, lower-symmetry 2D materials such as phosphorene and other elemental 2D materials exhibit very interesting anisotropic properties. In this work, we report the atomic structure, electronic properties, and vibrational modes of few-layered PdSe 2, exfoliated from bulk crystals, a pentagonal 2D layered noble transition metal dichalcogenide with a puckered morphology that is air-stable. Micro-absorption optical spectroscopy and first-principles calculations reveal a wide band gap variation in this material from ~0 (bulk) to ~1.3 eV (monolayer). The Raman active vibrational modes of PdSe 2 were identified using polarizedmore » Raman spectroscopy, and the strong interlayer interaction was revealed from the large thickness-dependent Raman peak shifts, agreeing with first-principles Raman simulations. Field-effect transistors made from the few-layer PdSe 2 display tunable ambipolar charge carrier conduction with a high electron apparent field-effect mobility of ~158 cm 2V -1s -1, indicating the promise of this anisotropic, air-stable, pentagonal 2D material for 2D electronics.« less

  5. PdSe 2: Pentagonal Two-Dimensional Layers with High Air Stability for Electronics

    DOE PAGES

    Oyedele, Akinola D.; Yang, Shize; Liang, Liangbo; ...

    2017-09-05

    Most studied two-dimensional (2D) materials exhibit isotropic behavior due to high lattice symmetry; however, lower-symmetry 2D materials such as phosphorene and other elemental 2D materials exhibit very interesting anisotropic properties. In this work, we report the atomic structure, electronic properties, and vibrational modes of few-layered PdSe 2, exfoliated from bulk crystals, a pentagonal 2D layered noble transition metal dichalcogenide with a puckered morphology that is air-stable. Micro-absorption optical spectroscopy and first-principles calculations reveal a wide band gap variation in this material from ~0 (bulk) to ~1.3 eV (monolayer). The Raman active vibrational modes of PdSe 2 were identified using polarizedmore » Raman spectroscopy, and the strong interlayer interaction was revealed from the large thickness-dependent Raman peak shifts, agreeing with first-principles Raman simulations. Field-effect transistors made from the few-layer PdSe 2 display tunable ambipolar charge carrier conduction with a high electron apparent field-effect mobility of ~158 cm 2V -1s -1, indicating the promise of this anisotropic, air-stable, pentagonal 2D material for 2D electronics.« less

  6. Structure of force networks in tapped particulate systems of disks and pentagons. II. Persistence analysis.

    PubMed

    Kondic, L; Kramár, M; Pugnaloni, Luis A; Carlevaro, C Manuel; Mischaikow, K

    2016-06-01

    In the companion paper [Pugnaloni et al., Phys. Rev. E 93, 062902 (2016)10.1103/PhysRevE.93.062902], we use classical measures based on force probability density functions (PDFs), as well as Betti numbers (quantifying the number of components, related to force chains, and loops), to describe the force networks in tapped systems of disks and pentagons. In the present work, we focus on the use of persistence analysis, which allows us to describe these networks in much more detail. This approach allows us not only to describe but also to quantify the differences between the force networks in different realizations of a system, in different parts of the considered domain, or in different systems. We show that persistence analysis clearly distinguishes the systems that are very difficult or impossible to differentiate using other means. One important finding is that the differences in force networks between disks and pentagons are most apparent when loops are considered: the quantities describing properties of the loops may differ significantly even if other measures (properties of components, Betti numbers, force PDFs, or the stress tensor) do not distinguish clearly or at all the investigated systems.

  7. [Investigation of the distribution of water clusters in vegetables, fruits, and natural waters by flicker noise spectroscopy].

    PubMed

    Zubov, A V; Zubov, K V; Zubov, V A

    2007-01-01

    The distribution of water clusters in fresh rain water and in rain water that was aged for 30 days (North Germany, 53 degrees 33' N, 12 degrees 47' E, 293 K, rain on 25.06.06) as well as in fresh vegetables and fruits was studied by flicker noise spectroscopy. In addition, the development of water clusters in apples and potatoes during ripening in 2006 was investigated. A different distribution of water clusters in irrigation water (river and rain) and in the biomatrix of vegetables (potatoes, onions, tomatoes, red beets) and fruits (apples, bananas) was observed. It was concluded that the cluster structure of irrigation water differs from that of water of the biomatrix of vegetables and fruits and depends on drought and the biomatrix nature. Water clusters in plants are more stable and reproducible than water clusters in natural water. The main characteristics of cluster formation in materials studied were given. The oscillation frequencies of water clusters in plants (biofield) are given at which they interact with water clusters of the Earth hydrosphere. A model of series of clusters 16(H2O)100 <--> 4(H2O)402 <--> 2(H2O)903 <--> (H2O)1889 in the biomatrix of vegetables and fruits was discussed.

  8. Structural Investigation of the (010) Surface of the Al13Fe4 Catalyst

    NASA Astrophysics Data System (ADS)

    Ledieu, J.; Gaudry, É.; Loli, L. N. Serkovic; Villaseca, S. Alarcón; de Weerd, M.-C.; Hahne, M.; Gille, P.; Grin, Y.; Dubois, J.-M.; Fournée, V.

    2013-02-01

    We have investigated the structure of the Al13Fe4(010) surface using both experimental and ab initio computational methods. The results indicate that the topmost surface layers correspond to incomplete puckered (P) planes present in the bulk crystal structure. The main building block of the corrugated termination consists of two adjacent pentagons of Al atoms, each centered by a protruding Fe atom. These motifs are interconnected via additional Al atoms referred to as “glue” atoms which partially desorb above 873 K. The surface structure of lower atomic density compared to the bulk P plane is explained by a strong Fe-Al-Fe covalent polar interaction that preserves intact clusters at the surface. The proposed surface model with identified Fe-containing atomic ensembles could explain the Al13Fe4 catalytic properties recently reported in line with the site-isolation concept [M. Armbrüster , Nat. Mater. 11, 690 (2012)NMAACR1476-1122].

  9. Crystal electric field excitations in the quasicrystal approximant TbCd 6 studied by inelastic neutron scattering

    DOE PAGES

    Das, Pinaki; Lory, P. -F.; Flint, R.; ...

    2017-02-07

    Here, we have performed inelastic neutron scattering measurements on powder samples of the quasicrystal approximant, TbCd 6, grown using isotopically enriched 112Cd. Both quasielastic scattering and distinct inelastic excitations were observed below 3 meV. The intensity of the quasielastic scattering measured in the paramag- netic phase diverges as T N ~ 22 K is approached from above. The inelastic excitations, and their evolution with temperature, are well characterized by the leading term, Bmore » $$0\\atop{2}$$O$$0\\atop{2}$$, of the crystalline electric field (CEF) level scheme for local pentagonal symmetry for the rare-earth ions [1] indicating that the Tb moment is directed primarily along the unique local pseudo-five-fold axis of the Tsai-type clusters. We also find good agreement between the inverse susceptibility determined from magnetization measurements using a magnetically diluted Tb 0.05Y 0.95Cd 6 sample and that calculated using the CEF level scheme determined from the neutron measurements.« less

  10. Crystal electric field excitations in the quasicrystal approximant TbCd6 studied by inelastic neutron scattering

    NASA Astrophysics Data System (ADS)

    Das, Pinaki; Lory, P.-F.; Flint, R.; Kong, T.; Hiroto, T.; Bud'ko, S. L.; Canfield, P. C.; de Boissieu, M.; Kreyssig, A.; Goldman, A. I.

    2017-02-01

    We have performed inelastic neutron scattering measurements on powder samples of the quasicrystal approximant, TbCd6, grown using isotopically enriched 112Cd. Both quasielastic scattering and distinct inelastic excitations were observed below 3 meV. The intensity of the quasielastic scattering measured in the paramagnetic phase diverges as TN˜22 K is approached from above. The inelastic excitations, and their evolution with temperature, are well characterized by the leading term, B20O20 , of the crystal electric field (CEF) level scheme for local pentagonal symmetry for the rare-earth ions [S. Jazbec et al., Phys. Rev. B 93, 054208 (2016), 10.1103/PhysRevB.93.054208] indicating that the Tb moment is directed primarily along the unique local pseudofivefold axis of the Tsai-type clusters. We also find good agreement between the inverse susceptibility determined from magnetization measurements using a magnetically diluted Tb0.05Y0.95Cd6 sample and that calculated using the CEF level scheme determined from the neutron measurements.

  11. Violation of the isolated square rule for group 13-15 oligomers: theoretical prediction of a new class of inorganic polymers.

    PubMed

    Timoshkin, Alexey Y; Schaefer, Henry F

    2005-02-21

    It is widely thought that the oligomer compounds [RMYR]n (M-group 13, Y-group 15 element) should obey the isolated square rule found for the boron-nitrogen cages. In contrast to these expectations, the needle-shaped oligomers, which violate this rule, are more stable compared to the cage (fullerene-like) oligomers for all MY pairs (M = B, Al, Ga, In; Y = N, P, As). The stability of the needle-shaped clusters improves with increasing oligomerization degree. Thus, the isolated square rule, which is analogous to the isolated pentagon rule widely applied for fullerenes, should not serve as the basis for searches for the most stable structures of the inorganic oligomers. Generation of the needle-shaped oligomers from the group 13 and 15 hydrides is thermodynamically favorable. A synthesis of novel inorganic polymers, formed by fusion of trimeric M3Y3 rings, is expected to be viable.

  12. Uranyl carboxyphosphonates that incorporate Cd(II)

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

    Alsobrook, Andrea N.; Alekseev, Evgeny V.; Depmeier, Wulf

    2011-05-15

    The hydrothermal treatment of UO{sub 3}, Cd(CH{sub 3}CO{sub 2}){sub 2}.2H{sub 2}O, and triethyl phosphonoacetate results in the formation of Cd{sub 2}[(UO{sub 2}){sub 6}(PO{sub 3}CH{sub 2}CO{sub 2}){sub 3}O{sub 3}(OH)(H{sub 2}O){sub 2}].16H{sub 2}O (CdUPAA-1), [Cd{sub 3}(UO{sub 2}){sub 6}(PO{sub 3}CH{sub 2}CO{sub 2}){sub 6}(H{sub 2}O){sub 13}].6H{sub 2}O (CdUPAA-2), and Cd(H{sub 2}O){sub 2}[(UO{sub 2})(PO{sub 3}CH{sub 2}CO{sub 2})(H{sub 2}O)]{sub 2} (CdUPAA-3). CdUPAA-1 adopts a cubic three-dimensional structure constructed from planar uranyl oxide clusters containing both UO{sub 7} pentagonal bipyramids and UO{sub 8} hexagonal bipyramids that are linked by Cd(II) cations and phosphonoacetate to yield large cavities approximately 16 A across that are filled with disordered watermore » molecules. CdUPAA-2 forms a rhombohedral three-dimensional channel structure that is assembled from UO{sub 7} pentagonal bipyramids that are bridged by phosphonoacetate. CdUPAA-3 is layered with the hydrated Cd(II) cations incorporated directly into the layers linking one-dimensional uranyl phosphonate substructures together. In this structure, there are complex networks of hydrogen bonds that exist within the sheets, and also stitch the sheets together. -- Graphical abstract: A view of part of the cubic structure of Cd{sub 2}[(UO{sub 2}){sub 6}(PO{sub 3}CH{sub 2}CO{sub 2}){sub 3}O{sub 3}(OH)(H{sub 2}O){sub 2}].16H{sub 2}O. Display Omitted highlights: > High symmetry uranyl compounds. > Three-dimensional structures. > Porous materials. > Heterobimetallic compounds.« less

  13. MRAPs, Irregular Warfare, and Pentagon Reform

    DTIC Science & Technology

    2009-01-01

    76 JFQ / issue 55, 4 th quarter 2009 ndupress .ndu.edu MRAPs, Irregular Warfare, and Pentagon Reform By C h r i s t o p h e r J . l a m b , m...a t t h e w J . s C h m i D t , and b e r i t g . F i t z s i m m o n s Mine resistant ambush protected (MRAP) vehicles offer an excellent...issue 55, 4 th quarter 2009 / JFQ 77 LAMB, SCHMIDT, and FITZSIMMONS By C h r i s t o p h e r J . l a m b , m a t t h e w J . s C h m i D t

  14. "The only feasible means." The Pentagon's ambivalent relationship with the Nuremberg Code.

    PubMed

    Moreno, J D

    1996-01-01

    Convinced that armed conflict with the Soviet Union was all but inevitable, that such conflict would involve unconventional atomic, biological, and chemical warfare, and that research with human subjects was essential to respond to the threat, in the early 1950s the U.S. Department of Defense promulgated a policy governing human experimentation based on the Nuremberg Code. Yet the policymaking process focused on the abstract issue of whether human experiments should go forward at all, ignoring the reality of humans subjects research already under way and leaving unanswered ethical questions about how to conduct such research. Documents newly released to the Advisory Committee on Human Radiation Experiments tell the story of the Pentagon policy.

  15. A pseudo-tetragonal tungsten bronze superstructure: a combined solution of the crystal structure of K6.4(Nb,Ta)(36.3)O94 with advanced transmission electron microscopy and neutron diffraction.

    PubMed

    Paria Sena, Robert; Babaryk, Artem A; Khainakov, Sergiy; Garcia-Granda, Santiago; Slobodyanik, Nikolay S; Van Tendeloo, Gustaaf; Abakumov, Artem M; Hadermann, Joke

    2016-01-21

    The crystal structure of the K6.4Nb28.2Ta8.1O94 pseudo-tetragonal tungsten bronze-type oxide was determined using a combination of X-ray powder diffraction, neutron diffraction and transmission electron microscopy techniques, including electron diffraction, high angle annular dark field scanning transmission electron microscopy (HAADF-STEM), annular bright field STEM (ABF-STEM) and energy-dispersive X-ray compositional mapping (STEM-EDX). The compound crystallizes in the space group Pbam with unit cell parameters a = 37.468(9) Å, b = 12.493(3) Å, c = 3.95333(15) Å. The structure consists of corner sharing (Nb,Ta)O6 octahedra forming trigonal, tetragonal and pentagonal tunnels. All tetragonal tunnels are occupied by K(+) ions, while 1/3 of the pentagonal tunnels are preferentially occupied by Nb(5+)/Ta(5+) and 2/3 are occupied by K(+) in a regular pattern. A fractional substitution of K(+) in the pentagonal tunnels by Nb(5+)/Ta(5+) is suggested by the analysis of the HAADF-STEM images. In contrast to similar structures, such as K2Nb8O21, also parts of the trigonal tunnels are fractionally occupied by K(+) cations.

  16. The Physical Basis for the Head-to-Tail Rule that Excludes Most Fullerene Cages from Self-Assembly☆

    PubMed Central

    Schein, Stan; Sands-Kidner, Michelle; Friedrich, Tara

    2008-01-01

    Abstract In the companion article, we proposed that fullerene cages with head-to-tail dihedral angle discrepancies do not self-assemble. Here we show why. If an edge abuts a pentagon at one end and a hexagon at the other, the dihedral angle about the edge increases, producing a dihedral angle discrepancy (DAD) vector. The DADs about all five/six edges of a central pentagonal/hexagonal face are determined by the identities—pentagon or hexagon—of its five/six surrounding faces. Each “Ring”—central face plus specific surrounding faces—may have zero, two, or four edges with DAD. In most Rings, the nonplanarity induced by DADs is shared among surrounding faces. However, in a Ring that has DADs arranged head of one to tail of another, the nonplanarity cannot be shared, so some surrounding faces would be especially nonplanar. Because the head-to-tail exclusion rule is an implicit geometric constraint, the rule may operate either by imposing a kinetic barrier that prevents assembly of certain Rings or by imposing an energy cost that makes those Rings unlikely to last in an equilibrium circumstance. Since Rings with head-to-tail DADs would be unlikely to self-assemble or last, fullerene cages with those Rings would be unlikely to self-assemble. PMID:17921208

  17. Synthesis and sensing properties of D5h pentagonal silver star nanoparticles.

    PubMed

    Cathcart, Nicole; Coombs, Neil; Gourevich, Ilya; Kitaev, Vladimir

    2016-11-03

    In this work, we use silver decahedral nanoparticle (AgDeNP) seeds to synthesize pentagonal silver stars (AgStDeNPs) and study the sensing properties of these nanoparticles. The regrowth process of AgStDeNPs is kinetically-controlled, so the purity of the seed NPs is critical to avoid secondary deposition in the highly non-equilibrium reduction. To control the regrowth process, surface blocking with sodium polyacrylate (PANa) was implemented. PANa moderates rough silver nanostructures typically obtained by reduction with ascorbic acid. To modulate polymer binding to the surface and thus to tune surface blocking, pH served as a key synthetic parameter. Under optimal regrowth conditions, new sliver was deposited on the highest energy sites of the decahedra - the vertices of the rims - to yield pentagonal stars. The universality of this regrowth process was established with several different seed particles. The sharpness and size of the stellated tips are tunable by the amount of added silver. Gold deposition onto AgStDeNPs enables the preparation of diverse structures with enhanced stability. Ease of transformation, e.g. rounding, of star branches opens a promising venue for enhanced SPR sensing. Also, AgStDeNPs enable femtomolar detection of 5,5-dithiobis(2-nitrobenzoic acid) in SERS.

  18. Continuum study on the oscillatory characteristics of carbon nanocones inside single-walled carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Ansari, R.; Sadeghi, F.; Darvizeh, M.

    2016-02-01

    This article aims to present a comprehensive study on the oscillatory behavior of concentric carbon nanocones (CNCs) inside carbon nanotubes (CNTs) using a continuum approach. To this end, the optimum radius of nanotube for which the nanocone lies on the tube axis is determined based on the distribution of suction energy. Using the Runge-Kutta numerical integration scheme, the equation of motion is solved numerically to attain the time history of displacement and velocity of nanocone. It is observed that the oscillation of nanocone occurs with respect to its axial equilibrium distance which moves further away from the middle axis of nanotube as the number of pentagons increases. A novel semi-analytical expression as a function of geometrical parameters, initial conditions and cone vertex direction is also proposed for the precise evaluation of oscillation frequency. With respect to the proposed frequency expression, a detailed parametric study is conducted to get an insight into the effects of number of pentagons, cone vertex direction and initial conditions on the oscillatory behavior of CNC-CNT oscillators. It is found that nanocones with more pentagons generate greater maximum frequencies inside nanotubes. Furthermore, it is shown that higher maximum frequencies can be achieved if the nanocone enters the nanotube from base.

  19. Endohedral beryllium atoms in germanium clusters with eight and fewer vertices: how small can a cluster be and still encapsulate a central atom?

    PubMed

    Uţă, M M; King, R B

    2012-05-31

    Structures of the beryllium-centered germanium clusters Be@Ge(n)(z) (n = 8, 7, 6; z = -4, -2, 0, +2) have been investigated by density functional theory to provide some insight regarding the smallest metal cluster that can encapsulate an interstitial atom. The lowest energy structures of the eight-vertex Be@Ge(8)(z) clusters (z = -4, -2, 0, +2) all have the Be atom at the center of a closed polyhedron, namely, a D(4d) square antiprism for Be@Ge(8)(4-), a D(2d) bisdisphenoid for Be@Ge(8)(2-), an ideal O(h) cube for Be@Ge(8), and a C(2v) distorted cube for Be@Ge(8)(2+). The Be-centered cubic structures predicted for Be@Ge(8) and Be@Ge(8)(2+) differ from the previously predicted lowest energy structures for the isoelectronic Ge(8)(2-) and Ge(8). This appears to be related to the larger internal volume of the cube relative to other closed eight-vertex polyhedra. The lowest energy structures for the smaller seven- and six-vertex clusters Be@Ge(n)(z) (n = 7, 6; z = -4, -2, 0, +2) no longer have the Be atom at the center of a closed Ge(n) polyhedron. Instead, either the Ge(n) polyhedron has opened up to provide a larger volume for the Be atom or the Be atom has migrated to the surface of the polyhedron. However, higher energy structures are found in which the Be atom is located at the center of a Ge(n) (n = 7, 6) polyhedron. Examples of such structures are a centered C(2v) capped trigonal prismatic structure for Be@Ge(7)(2-), a centered D(5h) pentagonal bipyramidal structure for Be@Ge(7), a centered D(3h) trigonal prismatic structure for Be@Ge(6)(4-), and a centered octahedral structure for Be@Ge(6). Cluster buildup reactions of the type Be@Ge(n)(z) + Ge(2) → Be@Ge(n+2)(z) (n = 6, 8; z = -4, -2, 0, +2) are all predicted to be highly exothermic. This suggests that interstitial clusters having an endohedral atom inside a bare post transition element polyhedron with eight or fewer vertices are less than the optimum size. This is consistent with the experimental observation of several types of 10-vertex polyhedral bare post transition element clusters with interstitial atoms but the failure to observe such clusters with external polyhedra having eight or fewer vertices.

  20. 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.

  1. Architecture of clathrin fullerene cages reflects a geometric constraint--the head-to-tail exclusion rule--and a preference for asymmetry.

    PubMed

    Schein, Stan

    2009-03-27

    Fullerene cages have n trivalent vertices, 12 pentagonal faces, and (n-20)/2 hexagonal faces. The smallest cage in which all of the pentagons are surrounded by hexagons and thus isolated from each other has 60 vertices and is shaped like a soccer ball. The protein clathrin self-assembles into fullerene cages of a variety of sizes and shapes, including smaller ones with adjacent pentagons as well as larger ones, but the variety is limited. To explain the range of clathrin architecture and how these fullerene cages self-assemble, we proposed a hypothesis, the "head-to-tail exclusion rule" (the "Rule"). Of the 5769 small clathrin cage isomers with n< or =60 vertices and adjacent pentagons, the Rule permits just 15, three identified in 1976 and 12 others. A "weak version" of the Rule permits another 99. Based on cryo-electron tomography, Cheng et al. reported six raw clathrin fullerene cages. One was among the three identified in 1976. Here, (1) we identify the remaining five. (2) Four are new and are among the 12 others permitted by the Rule. (3) One, also new, is among the 99 weak version cages. (4) Of particular note, none of the remaining 5565 excluded cages has been identified. These findings provide powerful experimental confirmation of the Rule and the principle on which it is based. (5) Surprisingly, the newly identified clathrin cages are among the least symmetric of those permitted. (6) By devising a method for counting assembly paths, (7) we show that asymmetric cages can be assembled by larger numbers of paths, thus providing a kinetic explanation for the prevalence of asymmetric cages. (8) Finally, we show that operation during cage growth of the Rule greatly increases the likelihood of producing a closed fullerene cage, specifically one of those permitted, but efficient assembly still appears to require internal remodeling.

  2. Water clusters in amorphous pharmaceuticals.

    PubMed

    Authelin, Jean-Rene; MacKenzie, Alan P; Rasmussen, Don H; Shalaev, Evgenyi Y

    2014-09-01

    Amorphous materials, although lacking the long-range translational and rotational order of crystalline and liquid crystalline materials, possess certain local (short-range) structure. This paper reviews the distribution of one particular component present in all amorphous pharmaceuticals, that is, water. Based on the current understanding of the structure of water, water molecules can exist in either unclustered form or as aggregates (clusters) of different sizes and geometries. Water clusters are reported in a range of amorphous systems including carbohydrates and their aqueous solutions, synthetic polymers, and proteins. Evidence of water clustering is obtained by various methods that include neutron and X-ray scattering, molecular dynamics simulation, water sorption isotherm, concentration dependence of the calorimetric Tg , dielectric relaxation, and nuclear magnetic resonance. A review of the published data suggests that clustering depends on water concentration, with unclustered water molecules existing at low water contents, whereas clusters form at intermediate water contents. The transition from water clusters to unclustered water molecules can be expected to change water dependence of pharmaceutical properties, such as rates of degradation. We conclude that a mechanistic understanding of the impact of water on the stability of amorphous pharmaceuticals would require systematic studies of water distribution and clustering, while such investigations are lacking. © 2014 Wiley Periodicals, Inc. and the American Pharmacists Association.

  3. Water quality assessment with hierarchical cluster analysis based on Mahalanobis distance.

    PubMed

    Du, Xiangjun; Shao, Fengjing; Wu, Shunyao; Zhang, Hanlin; Xu, Si

    2017-07-01

    Water quality assessment is crucial for assessment of marine eutrophication, prediction of harmful algal blooms, and environment protection. Previous studies have developed many numeric modeling methods and data driven approaches for water quality assessment. The cluster analysis, an approach widely used for grouping data, has also been employed. However, there are complex correlations between water quality variables, which play important roles in water quality assessment but have always been overlooked. In this paper, we analyze correlations between water quality variables and propose an alternative method for water quality assessment with hierarchical cluster analysis based on Mahalanobis distance. Further, we cluster water quality data collected form coastal water of Bohai Sea and North Yellow Sea of China, and apply clustering results to evaluate its water quality. To evaluate the validity, we also cluster the water quality data with cluster analysis based on Euclidean distance, which are widely adopted by previous studies. The results show that our method is more suitable for water quality assessment with many correlated water quality variables. To our knowledge, it is the first attempt to apply Mahalanobis distance for coastal water quality assessment.

  4. [An autoclavable stainless steel isolator for small scale gnotobiotic experiments (author's transl)].

    PubMed

    Itoh, K; Ozaki, A; Yamamoto, T; Mitsuoka, T

    1978-01-01

    A lightweight stainless steel autoclavable pentagon isolator was designed for experiments using gnotobiotic mice. The chamber, 400 x 450 x 350 mm, has an entry port 200 mm in diameter at the back and a window at the ceiling. The globes and two filters were equipped at the front and each side, respectively. An inner stainless steel cap of the entry lock was sealed by a seamless silicone band. It was possible to ventilate this isolator by either free-flow or blower operation. After autoclaving the isolators 10 to 16 times for a year, none of them was repaired. Five mice can be kept in this isolator for about 1 month without supply of diet, water and wood shaving after the first setting.

  5. Water clustering in glassy polymers.

    PubMed

    Davis, Eric M; Elabd, Yossef A

    2013-09-12

    In this study, water solubility and water clustering in several glassy polymers, including poly(methyl methacrylate) (PMMA), poly(styrene) (PS), and poly(vinylpyrrolidone) (PVP), were measured using both quartz spring microbalance (QSM) and Fourier transform infrared-attenuated total reflectance (FTIR-ATR) spectroscopy. Specifically, QSM was used to determine water solubility, while FTIR-ATR spectroscopy provided a direct, molecular-level measurement of water clustering. The Flory-Huggins theory was employed to obtain a measure of water-polymer interaction and water solubility, through both prediction and regression, where the theory failed to predict water solubility in both PMMA and PVP. Furthermore, a comparison of water clustering between direct FTIR-ATR spectroscopy measurements and predictions from the Zimm-Lundberg clustering analysis produced contradictory results. The failure of the Flory-Huggins theory and Zimm-Lundberg clustering analysis to describe water solubility and water clustering, respectively, in these glassy polymers is in part due to the equilibrium constraints under which these models are derived in contrast to the nonequilibrium state of glassy polymers. Additionally, FTIR-ATR spectroscopy results were compared to temperature-dependent diffusivity data, where a correlation between the activation energy for diffusion and the measured water clustering was observed.

  6. Theoretical Insights into Monometallofullerene Th@C76: Strong Covalent Interaction between Thorium and the Carbon Cage.

    PubMed

    Zhao, Pei; Zhao, Xiang; Ehara, Masahiro

    2018-03-19

    Th@C 76 has been studied by density functional theory combined with statistical mechanics calculations. The results reveal that Th@ T d (19151)-C 76 satisfying the isolated pentagon rule possesses the lowest energy. Nevertheless, considering the enthalpy-entropy interplay, Th@ C 1 (17418)-C 76 with one pair of adjacent pentagons is thermodynamically favorable at elevated temperatures, which is reported for the first time. The bonding critical points in both isomers were analyzed to disclose covalent interactions between the inner Th and cages. In addition, the Wiberg bond orders of M-C bonding in different endohedral metallofullerenes (EMFs) were investigated to prove stronger covalent interactions of Th-C in Th-based EMFs.

  7. 75 FR 25215 - Privacy Act of 1974; Systems of Records

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-05-07

    ... Management System Office, 1160 Defense Pentagon, Washington, DC 20301-1160. Instructions: All submissions... activity applications; accounts receivable records; loan information; dishonored check listings; and...

  8. Science Scope.

    ERIC Educational Resources Information Center

    Stone, Richard, Ed.

    1995-01-01

    Discusses an education project launched by the National Academy of Sciences and the Pentagon to turn laid-off aerospace engineers into science teachers at Los Angeles middle schools and high schools. (MKR)

  9. A Comparative Study of [CaEDTA](2-) and [MgEDTA](2-): Structural and Dynamical Insights from Quantum Mechanical Charge Field Molecular Dynamics.

    PubMed

    Tirler, Andreas O; Hofer, Thomas S

    2015-07-09

    Structure and dynamics of [MgEDTA](2-) and [CaEDTA](2-) complexes in aqueous solution have been investigated via quantum mechanical/molecular mechanical (QM/MM) simulations. While for the first a 6-fold octahedral complex has been observed, the presence of an additional coordinating water ligand has been observed in the latter case. Because of rapidly exchanging water molecules, this 7-fold coordination complex was found to form pentagonal bipyramidal as well as capped trigonal prismatic configurations along the simulation interchanging on the picosecond time scale. Also in the case of [MgEDTA](2-) a trigonal prismatic configuration has been observed for a very short time period of approximately 1 ps. This work reports for the first time the presence of trigonal prismatic structures observed in the coordination sphere of [MgEDTA](2-) and [CaEDTA](2-) complexes in aqueous solution. In addition to the detailed characterization of structure and dynamics of the systems, the prediction of the associated infrared spectra indicates that the ion-water vibrational mode found at approximately 250 cm(-1) provides a distinctive measure to experimentally detect the presence of the coordinating water molecule via low-frequency IR setups.

  10. Hydration of a Large Anionic Charge Distribution - Naphthalene-Water Cluster Anions

    NASA Astrophysics Data System (ADS)

    Weber, J. Mathias; Adams, Christopher L.

    2010-06-01

    We report the infrared spectra of anionic clusters of naphthalene with up to three water molecules. Comparison of the experimental infrared spectra with theoretically predicted spectra from quantum chemistry calculations allow conclusions regarding the structures of the clusters under study. The first water molecule forms two hydrogen bonds with the π electron system of the naphthalene moiety. Subsequent water ligands interact with both the naphthalene and the other water ligands to form hydrogen bonded networks, similar to other hydrated anion clusters. Naphthalene-water anion clusters illustrate how water interacts with negative charge delocalized over a large π electron system. The clusters are interesting model systems that are discussed in the context of wetting of graphene surfaces and polyaromatic hydrocarbons.

  11. Tessellating the Sphere with Regular Polygons

    ERIC Educational Resources Information Center

    Soto-Johnson, Hortensia; Bechthold, Dawn

    2004-01-01

    Tessellations in the Euclidean plane and regular polygons that tessellate the sphere are reviewed. The regular polygons that can possibly tesellate the sphere are spherical triangles, squares and pentagons.

  12. Competition between quasi-planar and cage-like structures in the B29- cluster: photoelectron spectroscopy and ab initio calculations.

    PubMed

    Li, Hai-Ru; Jian, Tian; Li, Wei-Li; Miao, Chang-Qing; Wang, Ying-Jin; Chen, Qiang; Luo, Xue-Mei; Wang, Kang; Zhai, Hua-Jin; Li, Si-Dian; Wang, Lai-Sheng

    2016-10-26

    Size-selected boron clusters have been found to be predominantly planar or quasi-planar (2D) in the small size regime with the appearance of three-dimensional (3D) borospherene cages of larger sizes. A seashell-like B 28 - cluster was previously shown to be the smallest borospherene, which competes with a quasi-planar isomer for the global minimum. Here we report a study on the structures and bonding of the B 29 - and B 29 clusters using photoelectron spectroscopy (PES) and first-principles calculations and demonstrate the continued competition between the 2D and borospherene structures. The PES spectrum of B 29 - displays a complex pattern with evidence of low-lying isomers. Global-minimum searches and extensive theoretical calculations revealed a complicated potential energy surface for B 29 - with five low-lying isomers, among which the lowest three were shown to contribute to the experimental spectrum. A 3D seashell-like C s (2, 1 A') isomer, featuring two heptagons on the waist and one octagon at the bottom, is the global minimum for B 29 - , followed by a 2D C 1 (3, 1 A) isomer with a hexagonal hole and a stingray-shaped 2D C s (1, 1 A') isomer with a pentagonal hole. However, by taking into account the entropic effects, the stingray-shaped isomer 1 was shown to be the lowest in energy at room temperature and was found to dominate the PES spectrum. Isomers 2 and 3, which have lower electron binding energies, were also found to be present in the experiment. Chemical bonding analyses showed that isomer 1 is an all-boron analogue of benzo[ghi]fluoranthene (C 18 H 10 ), whereas the borospherene isomer 2 possesses 18π electrons, conforming to the 2(N + 1) 2 electron counting rule for spherical aromaticity. For the B 29 neutral cluster, the seashell-like borospherene isomer is the global minimum, significantly lower in energy than the stingray-shaped quasi-planar structure.

  13. DoD No FEAR Act

    Science.gov Websites

    Secretary of Defense Principal Deputy Under Secretary Military Deputy Chief of Staff Health Affairs Manpower Research Projects Agency, Defense Legal Services Agency, Defense Security Cooperation Agency, Pentagon

  14. HIV in military.

    PubMed

    1996-05-31

    The House of Representatives approved a defense authorization bill that requires the Pentagon to discharge service members who test positive for HIV antibodies. This is the second measure of its kind. Last year, Rep. Robert K. Dornan (R-CA) pushed through Congress a similar measure that was repealed after encountering public opposition. President Clinton said he will veto the defense bill in its current form. The bill provides $13 billion in spending beyond the amount the Pentagon requested, resurrects plans for the Star Wars missile defense system, and rescinds Clinton's don't ask, don't tell policy toward gay men and lesbians in the military. Rep. Peter Torkildsen (R-MA) is confident that the HIV provision can be stricken when the bill goes to a House-Senate conference committee in a few weeks.

  15. Simple Method for Constructing RNA Triangle, Square, Pentagon by Tuning Interior RNA 3WJ Angle from 60° to 90° or 108°.

    PubMed

    Khisamutdinov, Emil F; Bui, My Nguyen Hoan; Jasinski, Daniel; Zhao, Zhengyi; Cui, Zheng; Guo, Peixuan

    2015-01-01

    Precise shape control of architectures at the nanometer scale is an intriguing but extremely challenging facet. RNA has recently emerged as a unique material and thermostable building block for use in nanoparticle construction. Here, we describe a simple method from design to synthesis of RNA triangle, square, and pentagon by stretching RNA 3WJ native angle from 60° to 90° and 108°, using the three-way junction (3WJ) of the pRNA from bacteriophage phi29 dsDNA packaging motor. These methods for the construction of elegant polygons can be applied to other RNA building blocks including the utilization and application of RNA 4-way, 5-way, and other multi-way junctions.

  16. Water transport and clustering behavior in homopolymer and graft copolymer polylactide

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

    Du, An; Koo, Donghun; Theryo, Grayce

    2015-02-19

    Polylactide is a bio-based and biodegradable polymer well-known for its renewable origins. Water sorption and clustering behavior in both a homopolymer polylactide and a graft copolymer of polylactide was studied using the quartz crystal microbalance/heat conduction calorimetry (QCM/HCC) technique. The graft copolymer, poly(1,5-cyclooctadiene-co-5-norbornene-2-methanol-graft-D,L-lactide), contained polylactide chains (95 wt.%) grafted onto a hydrophobic rubbery backbone (5 wt.%). Clustering is an important phenomenon in the study of water transport properties in polymers since the presence of water clusters can affect the water diffusivity. The HCC method using the thermal power signals and Van't Hoff's law were both employed to estimate the watermore » sorption enthalpy. Sorption enthalpy of water in both polymers was determined to be approximately -40 kJ/mol for all water activity levels. Zimm-Lundberg analysis showed that water clusters start to form at a water activity of 0.4. The engaged species induced clustering (ENSIC) model was used to curve fit sorption isotherms and showed that the affinity among water molecules is higher than that between water molecules and polymer chains. All the methods used indicate that clustering of water molecules exists in both polymers.« less

  17. Large scale atomistic simulation of single-layer graphene growth on Ni(111) surface: molecular dynamics simulation based on a new generation of carbon-metal potential

    NASA Astrophysics Data System (ADS)

    Xu, Ziwei; Yan, Tianying; Liu, Guiwu; Qiao, Guanjun; Ding, Feng

    2015-12-01

    To explore the mechanism of graphene chemical vapor deposition (CVD) growth on a catalyst surface, a molecular dynamics (MD) simulation of carbon atom self-assembly on a Ni(111) surface based on a well-designed empirical reactive bond order potential was performed. We simulated single layer graphene with recorded size (up to 300 atoms per super-cell) and reasonably good quality by MD trajectories up to 15 ns. Detailed processes of graphene CVD growth, such as carbon atom dissolution and precipitation, formation of carbon chains of various lengths, polygons and small graphene domains were observed during the initial process of the MD simulation. The atomistic processes of typical defect healing, such as the transformation from a pentagon into a hexagon and from a pentagon-heptagon pair (5|7) to two adjacent hexagons (6|6), were revealed as well. The study also showed that higher temperature and longer annealing time are essential to form high quality graphene layers, which is in agreement with experimental reports and previous theoretical results.To explore the mechanism of graphene chemical vapor deposition (CVD) growth on a catalyst surface, a molecular dynamics (MD) simulation of carbon atom self-assembly on a Ni(111) surface based on a well-designed empirical reactive bond order potential was performed. We simulated single layer graphene with recorded size (up to 300 atoms per super-cell) and reasonably good quality by MD trajectories up to 15 ns. Detailed processes of graphene CVD growth, such as carbon atom dissolution and precipitation, formation of carbon chains of various lengths, polygons and small graphene domains were observed during the initial process of the MD simulation. The atomistic processes of typical defect healing, such as the transformation from a pentagon into a hexagon and from a pentagon-heptagon pair (5|7) to two adjacent hexagons (6|6), were revealed as well. The study also showed that higher temperature and longer annealing time are essential to form high quality graphene layers, which is in agreement with experimental reports and previous theoretical results. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr06016h

  18. Oil Market Assessment

    EIA Publications

    2001-01-01

    Based on Energy Information Administration (EIA) contacts and trade press reports, overall U.S. and global oil supplies appear to have been minimally impacted by yesterday's terrorist attacks on the World Trade Center and the Pentagon.

  19. United States Department of Defense (defense.gov)

    Science.gov Websites

    is Important for Army's Future Odierno Thanks Press During Briefing at Pentagon Purple Heart Trail Heart Trail Inspires Reflection Army General Honored in Memorial Ceremony Stratcom Commander Discusses

  20. Influence of Aromatic Molecules on the Structure and Spectroscopy of Water Clusters

    NASA Astrophysics Data System (ADS)

    Tabor, Daniel P.; Sibert, Edwin; Walsh, Patrick S.; Zwier, Timothy S.

    2016-06-01

    Isomer-specific resonant ion-dip infrared spectra are presented for benzene-(water)_n, 1-2-diphenoxyethane-(water)_n, and tricyclophane-(water)_n clusters. The IR spectra are modeled with a local mode Hamiltonian that was originally formulated for the analysis of benzene-(water)_n clusters with up to seven waters. The model accounts for stretch-bend Fermi coupling, which can complicate the IR spectra in the 3150-3300 cm-1 region. When the water clusters interact with each of the solutes, the hydrogen bond lengths between the water molecules change in a characteristic way, reflecting the strength of the solute-water interaction. These structural effects are also reflected spectroscopically in the shifts of the local mode OH stretch frequencies. When diphenoxyethane is the solute, the water clusters distort more significantly than when bound to benzene. Tricyclophane's structure provides an aromatic-rich binding pocket for the water clusters. The local mode model is used to extract Hamiltonians for individual water molecules. These monomer Hamiltonians divide into groups based on their local H-bonding architecture, allowing for further classification of the wide variety of water environments encountered in this study.

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

    NASA Astrophysics Data System (ADS)

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

    2016-01-01

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

  2. Aggregation Number in Water/n-Hexanol Molecular Clusters Formed in Cyclohexane at Different Water/n-Hexanol/Cyclohexane Compositions Calculated by Titration 1H NMR.

    PubMed

    Flores, Mario E; Shibue, Toshimichi; Sugimura, Natsuhiko; Nishide, Hiroyuki; Moreno-Villoslada, Ignacio

    2017-11-09

    Upon titration of n-hexanol/cyclohexane mixtures of different molar compositions with water, water/n-hexanol clusters are formed in cyclohexane. Here, we develop a new method to estimate the water and n-hexanol aggregation numbers in the clusters that combines integration analysis in one-dimensional 1 H NMR spectra, diffusion coefficients calculated by diffusion-ordered NMR spectroscopy, and further application of the Stokes-Einstein equation to calculate the hydrodynamic volume of the clusters. Aggregation numbers of 5-15 molecules of n-hexanol per cluster in the absence of water were observed in the whole range of n-hexanol/cyclohexane molar fractions studied. After saturation with water, aggregation numbers of 6-13 n-hexanol and 0.5-5 water molecules per cluster were found. O-H and O-O atom distances related to hydrogen bonds between donor/acceptor molecules were theoretically calculated using density functional theory. The results show that at low n-hexanol molar fractions, where a robust hydrogen-bond network is held between n-hexanol molecules, addition of water makes the intermolecular O-O atom distance shorter, reinforcing molecular association in the clusters, whereas at high n-hexanol molar fractions, where dipole-dipole interactions dominate, addition of water makes the intermolecular O-O atom distance longer, weakening the cluster structure. This correlates with experimental NMR results, which show an increase in the size and aggregation number in the clusters upon addition of water at low n-hexanol molar fractions, and a decrease of these magnitudes at high n-hexanol molar fractions. In addition, water produces an increase in the proton exchange rate between donor/acceptor molecules at all n-hexanol molar fractions.

  3. Simulation study of sulfonate cluster swelling in ionomers

    NASA Astrophysics Data System (ADS)

    Allahyarov, Elshad; Taylor, Philip L.; Löwen, Hartmut

    2009-12-01

    We have performed simulations to study how increasing humidity affects the structure of Nafion-like ionomers under conditions of low sulfonate concentration and low humidity. At the onset of membrane hydration, the clusters split into smaller parts. These subsequently swell, but then maintain constant the number of sulfonates per cluster. We find that the distribution of water in low-sulfonate membranes depends strongly on the sulfonate concentration. For a relatively low sulfonate concentration, nearly all the side-chain terminal groups are within cluster formations, and the average water loading per cluster matches the water content of membrane. However, for a relatively higher sulfonate concentration the water-to-sulfonate ratio becomes nonuniform. The clusters become wetter, while the intercluster bridges become drier. We note the formation of unusual shells of water-rich material that surround the sulfonate clusters.

  4. Puzzles Pastimes Problems.

    ERIC Educational Resources Information Center

    Eperson, D. B.

    1991-01-01

    This section includes eight problems to which the journal invites readers to respond. Problem topics include angles in alternate segments, pentominoes, a new triangle of numbers, cricket scores, symmetrical pentagons, inequalities, a pythagorean dissection, and magic squares. (MDH)

  5. 78 FR 22622 - Joint Biomedical Laboratory Research and Development and Clinical Science Research and...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-04-16

    ... City. Cardiovascular Studies June 3, 2013 Ritz-Carlton, Pentagon City. Cellular and Molecular Medicine..., 2013........ VA Central Office.* Clinical Application of Genetics..... June 18, 2013 Ritz-Carlton...

  6. Internal friction and absence of dilatancy of packings of frictionless polygons.

    PubMed

    Azéma, Émilien; Radjaï, Farhang; Roux, Jean-Noël

    2015-01-01

    By means of numerical simulations, we show that assemblies of frictionless rigid pentagons in slow shear flow possess an internal friction coefficient (equal to 0.183±0.008 with our choice of moderately polydisperse grains) but no macroscopic dilatancy. In other words, despite side-side contacts tending to hinder relative particle rotations, the solid fraction under quasistatic shear coincides with that of isotropic random close packings of pentagonal particles. Properties of polygonal grains are thus similar to those of disks in that respect. We argue that continuous reshuffling of the force-bearing network leads to frequent collapsing events at the microscale, thereby causing the macroscopic dilatancy to vanish. Despite such rearrangements, the shear flow favors an anisotropic structure that is at the origin of the ability of the system to sustain shear stress.

  7. A structural analysis of small vapor-deposited 'multiply twinned' gold particles

    NASA Technical Reports Server (NTRS)

    Yang, C. Y.; Heinemann, K.; Yacaman, M. J.; Poppa, H.

    1979-01-01

    High resolution selected zone dark field, Bragg reflection imaging and weak beam dark field techniques of transmission electron microscopy were used to determine the structure of small gold particles vapor deposited on NaCl substrates. Attention was focused on the analysis of those particles in the 50-150 A range that have pentagonal or hexagonal bright field profiles. These particles have been previously described as multiply twinned crystallites composed of face-centered cubic tetrahedra. The experimental evidence of the present studies can be interpreted on the assumption that the particle structure is a regular icosahedron or decahedron for the hexagonal or the pentagonal particles respectively. The icosahedron is a multiply twinned rhombohedral crystal and the decahedron is a multiply twinned body-centered orthorhombic crystal, each of which constitutes a slight distortion from the face-centered cubic structure.

  8. A jellium model of a catalyst particle in carbon nanotube growth

    NASA Astrophysics Data System (ADS)

    Artyukhov, Vasilii I.; Liu, Mingjie; Penev, Evgeni S.; Yakobson, Boris I.

    2017-06-01

    We show how a jellium model can represent a catalyst particle within the density-functional theory based approaches to the growth mechanism of carbon nanotubes (CNTs). The advantage of jellium is an abridged, less computationally taxing description of the multi-atom metal particle, while at the same time in avoiding the uncertainty of selecting a particular atomic geometry of either a solid or ever-changing liquid catalyst particle. A careful choice of jellium sphere size and its electron density as a descriptive parameter allows one to calculate the CNT-metal interface energies close to explicit full atomistic models. Further, we show that using jellium permits computing and comparing the formation of topological defects (sole pentagons or heptagons, the culprits of growth termination) as well as pentagon-heptagon pairs 5|7 (known as chirality-switching dislocation).

  9. Digitized Speech Characteristics in Patients with Maxillectomy Defects.

    PubMed

    Elbashti, Mahmoud E; Sumita, Yuka I; Hattori, Mariko; Aswehlee, Amel M; Taniguchi, Hisashi

    2017-12-06

    Accurate evaluation of speech characteristics through formant frequency measurement is important for proper speech rehabilitation in patients after maxillectomy. This study aimed to evaluate the utility of digital acoustic analysis and vowel pentagon space for the prediction of speech ability after maxillectomy, by comparing the acoustic characteristics of vowel articulation in three classes of maxillectomy defects. Aramany's classifications I, II, and IV were used to group 27 male patients after maxillectomy. Digital acoustic analysis of five Japanese vowels-/a/, /e/, /i/, /o/, and /u/-was performed using a speech analysis system. First formant (F1) and second formant (F2) frequencies were calculated using an autocorrelation method. Data were plotted on an F1-F2 plane for each patient, and the F1 and F2 ranges were calculated. The vowel pentagon spaces were also determined. One-way ANOVA was applied to compare all results between the three groups. Class II maxillectomy patients had a significantly higher F2 range than did Class I and Class IV patients (p = 0.002). In contrast, there was no significant difference in the F1 range between the three classes. The vowel pentagon spaces were significantly larger in class II maxillectomy patients than in Class I and Class IV patients (p = 0.014). The results of this study indicate that the acoustic characteristics of maxillectomy patients are affected by the defect area. This finding may provide information for obturator design based on vowel articulation and defect class. © 2017 by the American College of Prosthodontists.

  10. Temperature invariance of NaCl solubility in water: inferences from salt-water cluster behavior of NaCl, KCl, and NH4Cl.

    PubMed

    Bharmoria, Pankaj; Gupta, Hariom; Mohandas, V P; Ghosh, Pushpito K; Kumar, Arvind

    2012-09-27

    The growth and stability of salt-water clusters have been experimentally studied in aqueous solutions of NaCl, KCl, and NH(4)Cl from dilute to near-saturation conditions employing dynamic light scattering and zeta potential measurements. In order to examine cluster stability, the changes in the cluster sizes were monitored as a function of temperature. Compared to the other cases, the average size of NaCl-water clusters remained almost constant over the studied temperature range of 20-70 °C. Information obtained from the temperature-dependent solution compressibility (determined from speed of sound and density measurements), multinuclear NMR ((1)H, (17)O, (35)Cl NMR), and FTIR were utilized to explain the cluster behavior. Comparison of NMR chemical shifts of saturated salt solutions with solid-state NMR data of pure salts, and evaluation of spectral modifications in the OH stretch region of saturated salt solutions as compared to that of pure water, provided important clues on ion pair-water interactions and water structure in the clusters. The high stability and temperature independence of the cluster sizes in aqueous NaCl shed light on the temperature invariance of its solubility.

  11. Low Temperature Kinetics of the First Steps of Water Cluster Formation

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

    Bourgalais, J.; Roussel, V.; Capron, M.

    2016-03-01

    We present a combined experimental and theoretical low temperature kinetic study of water cluster formation. Water cluster growth takes place in low temperature (23-69 K) supersonic flows. The observed kinetics of formation of water clusters are reproduced with a kinetic model based on theoretical predictions for the first steps of clusterization. The temperature-and pressure-dependent association and dissociation rate coefficients are predicted with an ab initio transition state theory based master equation approach over a wide range of temperatures (20-100 K) and pressures (10(-6) - 10 bar).

  12. Properties of Ammonium Ion–Water Clusters: Analyses of Structure Evolution, Noncovalent Interactions, and Temperature and Humidity Effects

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

    Pei, Shi-Tu; Jiang, Shuai; Liu, Yi-Rong

    2015-03-03

    Although ammonium ion–water clusters are abundant in the biosphere, some information regarding these clusters, such as their growth route, the influence of temperature and humidity, and the concentrations of various hydrated clusters, is lacking. In this study, theoretical calculations are performed on ammonium ion–water clusters. These theoretical calculations are focused on determining the following characteristics: (1) the pattern of cluster growth; (2) the percentages of clusters of the same size at different temperatures and humidities; (3) the distributions of different isomers for the same size clusters at different temperatures; (4) the relative strengths of the noncovalent interactions for clusters ofmore » different sizes. The results suggest that the dipole moment may be very significant for the ammonium ion–water system, and some new stable isomers were found. The nucleation of ammonium ions and water molecules is favorable at low temperatures; thus, the clusters observed at high altitudes might not be present at low altitudes. High humidity can contribute to the formation of large ammonium ion–water clusters, whereas the formation of small clusters may be favorable under low-humidity conditions. The potential energy surfaces (PES) of these different sized clusters are complicated and differ according to the distribution of isomers at different temperatures. Some similar structures are observed between NH4+(H2O)n and M(H2O)n (where M represents an alkali metal ion or water molecule); when n = 8, the clusters begin to form the closed-cage geometry. As the cluster size increases, these interactions become progressively weaker. The successive binding energy at the DF-MP2-F12/VDZ-F12 level is better than that at the PW91PW91/6-311++G(3df, 3pd) level and is consistent with the experimentally determined values.« less

  13. Properties of ammonium ion-water clusters: analyses of structure evolution, noncovalent interactions, and temperature and humidity effects.

    PubMed

    Pei, Shi-Tu; Jiang, Shuai; Liu, Yi-Rong; Huang, Teng; Xu, Kang-Ming; Wen, Hui; Zhu, Yu-Peng; Huang, Wei

    2015-03-26

    Although ammonium ion-water clusters are abundant in the biosphere, some information regarding these clusters, such as their growth route, the influence of temperature and humidity, and the concentrations of various hydrated clusters, is lacking. In this study, theoretical calculations are performed on ammonium ion-water clusters. These theoretical calculations are focused on determining the following characteristics: (1) the pattern of cluster growth; (2) the percentages of clusters of the same size at different temperatures and humidities; (3) the distributions of different isomers for the same size clusters at different temperatures; (4) the relative strengths of the noncovalent interactions for clusters of different sizes. The results suggest that the dipole moment may be very significant for the ammonium ion-water system, and some new stable isomers were found. The nucleation of ammonium ions and water molecules is favorable at low temperatures; thus, the clusters observed at high altitudes might not be present at low altitudes. High humidity can contribute to the formation of large ammonium ion-water clusters, whereas the formation of small clusters may be favorable under low-humidity conditions. The potential energy surfaces (PES) of these different sized clusters are complicated and differ according to the distribution of isomers at different temperatures. Some similar structures are observed between NH4(+)(H2O)n and M(H2O)n (where M represents an alkali metal ion or water molecule); when n = 8, the clusters begin to form the closed-cage geometry. As the cluster size increases, these interactions become progressively weaker. The successive binding energy at the DF-MP2-F12/VDZ-F12 level is better than that at the PW91PW91/6-311++G(3df, 3pd) level and is consistent with the experimentally determined values.

  14. Formation patterns of water clusters in CMK-3 and CMK-5 mesoporous carbons: a computational recognition study.

    PubMed

    Peng, Xuan; Jain, Surendra Kumar; Singh, Jayant Kumar; Liu, Anqi; Jin, Qibing

    2018-06-13

    Grand canonical Monte Carlo simulations are performed to study the adsorption of water in realistic CMK-3 and CMK-5 models at 300 K. The adsorption isotherms are characterized by negligible uptake at lower chemical potentials and complete pore filling once the threshold chemical potential is increased. Results for the isosteric heat of adsorption, radial distribution function (O-O and O-H), hydrogen bond statistics and the cluster size distribution of water molecules are presented. The snapshots of GCMC simulations in CMK-3 and CMK-5 models show that the adsorption happens via the formation of water clusters. For the CMK-3 model, it was found that the pore filling occurred via the formation of a single water cluster and a few very small clusters. The water cluster size increased with an increase in pore size of the CMK-3 model. For the CMK-5 model, it was found that the adsorption first occurred in the inner porosity (via cluster formation). There was no adsorption of water in the outer porosity during the filling of the inner porosity. After the inner porosity was completely filled, the water begins to fill the outer porosity. Snapshots from GCMC simulations of the CMK-5 model clearly show that the water adsorption in the outer porosity occurs via the formation and growth of clusters and there was no formation of layers of water in the porosity as seen for nonpolar fluids like nitrogen.

  15. Mass spectrometric and theoretical investigation of sulfate clusters in nanoscale water droplets

    NASA Astrophysics Data System (ADS)

    Lemke, K.

    2017-12-01

    The solvation of sulfate clusters of varying size and charge in water clusters and in nanoscale water droplets has been studied using electrospray ionization (ESI) FT-MS and density functional theory (DFT) molecular simulations. ESI mass spectra of solvated [Mg(MgSO4)m]2+(H2O)n with m≤10 and up to 15 water molecules have been recorded, and ion cluster experiments have been undertaken using a custom-modified FT-ICR mass spectrometer with the ability of IRMPD for ion dissociation. We present equilibrium geometries and energies for [Mg(MgSO4)m]2+(H2O)n, water-free and solvated with up to 100 water molecules, using swarm-based optimizers and DFT level calculations. Dominant cluster species identified following ESI of dilute (1-5 mM) MgSO4 solutions include hexa- and octa-nuclear magnesium sulfate ions, water-free and with a full first shell of water molecules. The largest clusters identified are magnesium sulfate decamers, i.e. [Mg(MgSO4)10]2+(H2O)n, with n≤15. As a very first step towards understanding the distribution and intensity of ESI ion mass spectra, we have identified the global minima of [Mg(MgSO4)m]2+(H2O)n with m≤10 and n≤100, and located likely global minima of magnesium sulfate clusters in the gas phase and in nano-scale water droplets. We will present a summary of the structural and energetic trends of solvated magnesium sulfate clusters, with a particular focus on structural transitions induced by cluster growth and solvation, the occurrence of "magic" number cluster species, their energetic properties and their potential role as atmospheric aqueous species.

  16. 76 FR 18197 - Privacy Act of 1974; System of Records

    Federal Register 2010, 2011, 2012, 2013, 2014

    2011-04-01

    ... Management System Office, 1160 Defense Pentagon, OSD Mailroom 3C843, Washington, DC 20301-1160. Instructions... management of recruiters until they graduate from the Army Recruiting Course (ARC). [FR Doc. 2011-7693 Filed...

  17. American hospitals react to terrorist attacks with determination.

    PubMed

    Rees, T

    2001-01-01

    In this timely special section, editor Tom Rees recounts some of the swift, supportive actions health care providers took in response to the Sept. 11 terrorist attacks on the World Trade Center and the Pentagon.

  18. 78 FR 67148 - Agency Forms Undergoing Paperwork Reduction Act Review

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-11-08

    ... each population: A Pentagon responder is someone who was a member of a fire or police department... a member of a fire or police department (whether fire or emergency personnel, active or retired...

  19. DefenseLink Special: Iraq Parliamentary Election, December 2005

    Science.gov Websites

    terrorist action. Story Pentagon Channel Videos * Iraqis Vote, Dec. 15, 2005 * Iraq Parliamentary Election Preparations * Bush: Democracy in Action Photo, caption follows VOTER - An Iraqi woman flashes her finger which

  20. Retirement Equity for Pentagon Police Heroes Act of 2011

    THOMAS, 112th Congress

    Sen. Akaka, Daniel K. [D-HI

    2011-09-12

    Senate - 09/12/2011 Read twice and referred to the Committee on Homeland Security and Governmental Affairs. (All Actions) Tracker: This bill has the status IntroducedHere are the steps for Status of Legislation:

  1. Ab initio theoretical calculations of the electronic excitation energies of small water clusters.

    PubMed

    Tachikawa, Hiroto; Yabushita, Akihiro; Kawasaki, Masahiro

    2011-12-14

    A direct ab initio molecular dynamics method has been applied to a water monomer and water clusters (H(2)O)(n) (n = 1-3) to elucidate the effects of zero-point energy (ZPE) vibration on the absorption spectra of water clusters. Static ab initio calculations without ZPE showed that the first electronic transitions of (H(2)O)(n), (1)B(1)←(1)A(1), are blue-shifted as a function of cluster size (n): 7.38 eV (n = 1), 7.58 eV (n = 2) and 8.01 eV (n = 3). The inclusion of the ZPE vibration strongly affects the excitation energies of a water dimer, and a long red-tail appears in the range of 6.42-6.90 eV due to the structural flexibility of a water dimer. The ultraviolet photodissociation of water clusters and water ice surfaces is relevant to these results.

  2. Simulating Asymmetric Top Impurities in Superfluid Clusters: A para-Water Dopant in para-Hydrogen.

    PubMed

    Zeng, Tao; Li, Hui; Roy, Pierre-Nicholas

    2013-01-03

    We present the first simulation study of bosonic clusters doped with an asymmetric top molecule. The path-integral Monte Carlo method with the latest methodological advance in treating rigid-body rotation [Noya, E. G.; Vega, C.; McBride, C. J. Chem. Phys.2011, 134, 054117] is employed to study a para-water impurity in para-hydrogen clusters with up to 20 para-hydrogen molecules. The growth pattern of the doped clusters is similar in nature to that of pure clusters. The para-water molecule appears to rotate freely in the cluster. The presence of para-water substantially quenches the superfluid response of para-hydrogen with respect to the space-fixed frame.

  3. Clustering of water molecules in ultramicroporous carbon: In-situ small-angle neutron scattering

    DOE PAGES

    Bahadur, Jitendra; Contescu, Cristian I.; Rai, Durgesh K.; ...

    2016-10-19

    The adsorption of water is central to most of the applications of microporous carbon as adsorbent material. We report early kinetics of water adsorption in the microporous carbon using in-situ small-angle neutron scattering. It is observed that adsorption of water occurs via cluster formation of molecules. Interestingly, the cluster size remains constant throughout the adsorption process whereas number density of clusters increases with time. The role of surface chemistry of microporous carbon on the early kinetics of adsorption process was also investigated. Lastly, the present study provides direct experimental evidence for cluster assisted adsorption of water molecules in microporous carbonmore » (Do-Do model).« less

  4. Cation–cation interactions and cation exchange in a series of isostructural framework uranyl tungstates

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

    Balboni, Enrica; Burns, Peter C., E-mail: pburns@nd.edu; Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, IN 46556

    2014-05-01

    The isotypical compounds (UO{sub 2}){sub 3}(WO{sub 6})(H{sub 2}O){sub 5} (1), Ag(UO{sub 2}){sub 3}(WO{sub 6})(OH)(H{sub 2}O){sub 3} (2), K(UO{sub 2}){sub 3}(WO{sub 6})OH(H{sub 2}O){sub 4} (3), Rb(UO{sub 2}){sub 3}(WO{sub 6})(OH)(H{sub 2}O){sub 3.5} (4), and Cs(UO{sub 2}){sub 3}(WO{sub 6})OH(H{sub 2}O){sub 3} (5) were synthesized, characterized, and their structures determined. Each crystallizes in space group Cc. (1): a=12.979 (3), b=10.238 (2), c=11.302 (2), β=102.044 (2); (2): a=13.148 (2), b=9.520 (1), c=11.083 (2), β=101.568 (2); (3): a=13.111 (8), b=9.930 (6), c=11.242 (7), β=101.024 (7); (4): a=12.940 (2), b=10.231 (2), c=11.259(2), β=102.205 (2); (5): a=12.983 (3), b=10.191 (3), c=11.263 (4), β=101.661 (4). Compounds 1–5 are amore » framework of uranyl and tungsten polyhedra containing cation–cation interactions. The framework has three symmetrically distinct U(VI) cations, one tungsten, sixteen to eighteen oxygen atoms, and in 2–5, one monovalent cation. Each atom occupies a general position. Each U(VI) cation is present as a typical (UO{sub 2}){sup 2+} uranyl ion in an overall pentagonal bipyramidal coordination environment. Each pentagonal bipyramid shares two equatorial edges with two other pentagonal bipyramids, forming a trimer. Trimers are connected into chains by edge-sharing with WO{sub 6} octahedra. Chains are linked through cation–cation interactions between two symmetrically independent uranyl ions. This yields a remarkably complex system of intersecting channels that extend along [0 0 1] and [−1 1 0]. The cation exchange properties of 2 and 3 were characterized at room temperature and at 140 °C. - Graphical abstract: Chains of uranium and tungsten polyhedra are connected into a three dimensional framework by cation–cation interactions occurring between two symmetrically independent uranyl pentagonal bipyramids. Monovalent cations present in channels within the structure can be exchanged by room temperature or mild hydrothermal treatments. The framework of these compounds is robust to cation exchange and heat. (yellow polyhedra=uranium pentagonal bipyramids; blue polyhedra=tungsten octahedral, purple balls=K; yellow balls=Na; grey balls=Tl). - Highlights: • Five isostructural uranyl tungstates compounds were synthesized hydrothermally. • The structures consist of a chains of uranium and tungstate polyhedral. • Chains are connected into a framework by cation–cation interactions. • Cation exchange does not alter the structural integrity of the compounds. • Cation exchange was successful at room temperature and mild hydrothermal conditions.« less

  5. Revision of the cirolanid isopod genus Odysseylana Malyutina, 1995 (Crustacea) with description of two new species from Singapore.

    PubMed

    Sidabalok, Conni M; Bruce, Niel L

    2015-09-25

    The genus Odysseylana Malyutina, 1995 is revised and a new diagnosis presented; two new species from Singapore are described: Odysseylana sakijang sp. nov. and Odysseylana temasek sp. nov. The monotypic genus Parilcirolana Yu & Li, 2001, is placed in synonymy, bringing total number of species in Odysseylana to four including the type species Odysseylana sirenkoi Malyutina, 1995 and Odysseylana setosa (Yu & Li, 2001) comb. nov. The genus is known only from coastal waters from Singapore to off Macau, western Pacific. The principal distinguishing character of Odysseylana are an elongate body shape (2.9-3.5 long as greatest width), head without a rostral point, pentagonal and flat frontal lamina; antenna peduncle articles 1-3 short, 4 and 5 subequal in length and longest; and pleopod 1 peduncle quadrate, and a slender pleopod 1 endopod.

  6. Noninvasive detection of nanoparticle clustering by water proton NMR

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

    Taraban, Marc B.; Truong, Huy C.; Ilavsky, Jan

    It is shown that water proton NMR can detect uncontrolled clustering of inert nanoparticles (NPs) formulated as aqueous suspensions. The clustering of NPs causes the compartmentalization of water molecules, leading to accelerated proton spin de-coherence, and hence, much faster water transverse relaxation rates. The results suggest that water proton NMR can be used to noninvasively inspect NP products by commercial end users and researchers.

  7. Electronic spectra and excited-state dynamics of acridine and its hydrated clusters

    NASA Astrophysics Data System (ADS)

    Harthcock, Colin; Zhang, Jie; Kong, Wei; Mitsui, Masaaki; Ohshima, Yasuhiro

    2017-04-01

    We combine results from several different experiments to investigate the photophysics of acridine (Ac) and its hydrated clusters in the gas phase. Our findings are also compared with results from condensed phase studies. Similar to measurements of Ac dissolved in hydrocarbons, the lifetime of the first electronically excited state of isolated Ac in vacuum is too short for typical resonantly enhanced multiphoton ionization (REMPI) and laser induced fluorescence (LIF) experiments, hence no signal from REMPI and LIF can be attributed to monomeric Ac. Instead, sensitized phosphorescence emission spectroscopy is more successful in revealing the electronic states of Ac. Upon clustering with water, on the other hand, the lifetimes of the excited states are substantially increased to the nanosecond scale, and with two water molecules attached to Ac, the lifetime of the hydrated cluster is essentially the same as that of Ac in aqueous solutions. Detailed REMPI and ultraviolet-ultraviolet hole-burning experiments are then performed to reveal the structural information of the hydrated clusters. Although the formation of hydrogen bonds results in energy level reversal and energy separation between the first two excited states of Ac, its effect on the internal geometry of Ac is minimal, and all clusters with 1-3 water molecules demonstrate consistent intramolecular vibrational modes. Theoretical calculations reveal just one stable structure for each cluster under supersonic molecular beam conditions. Furthermore, different from mono- and di-water clusters, tri-water clusters consist of a linear chain of three water molecules attached to Ac. Consequently, the fragmentation pattern in the REMPI spectrum of tri-water clusters seems to be dominated by water trimer elimination, since the REMPI spectrum of Ac+.W3 is largely reproduced in the Ac+ mass channel, but not in the Ac+.W1 or Ac+.W2 channel.

  8. 48 CFR 216.504 - Indefinite-quantity contracts.

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... Deputy Director, Defense Procurement and Acquisition Policy (Contract Policy and International... Policy and International Contracting), OUSD (AT&L) DPAP (CPIC), 3060 Defense Pentagon, Washington, DC... contracts. 216.504 Section 216.504 Federal Acquisition Regulations System DEFENSE ACQUISITION REGULATIONS...

  9. 48 CFR 217.7402 - Exceptions.

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... Acquisition Policy (Contract Policy and International Contracting), 3060 Defense Pentagon, Washington, DC... OF DEFENSE CONTRACTING METHODS AND CONTRACT TYPES SPECIAL CONTRACTING METHODS Undefinitized Contract Actions 217.7402 Exceptions. (a) The following undefinitized contract actions (UCAs) are not subject to...

  10. The Impact of "Instant Analysis"

    ERIC Educational Resources Information Center

    Robinson, Michael Jay

    1977-01-01

    Assesses the impact of critical extemporaneous commentary following the major television presentation of "The Selling of the Pentagon" and concludes that immediate analysis tends to diminish program effectiveness and reflect negatively on the person responsible for the analysis. (MH)

  11. Evidence of van Hove singularities in ordered grain boundaries of graphene.

    PubMed

    Ma, Chuanxu; Sun, Haifeng; Zhao, Yeliang; Li, Bin; Li, Qunxiang; Zhao, Aidi; Wang, Xiaoping; Luo, Yi; Yang, Jinlong; Wang, Bing; Hou, J G

    2014-06-06

    It has long been under debate whether the electron transport performance of graphene could be enhanced by the possible occurrence of van Hove singularities in grain boundaries. Here, we provide direct experimental evidence to confirm the existence of van Hove singularity states close to the Fermi energy in certain ordered grain boundaries using scanning tunneling microscopy. The intrinsic atomic and electronic structures of two ordered grain boundaries, one with alternative pentagon and heptagon rings and the other with alternative pentagon pair and octagon rings, are determined. It is firmly verified that the carrier concentration and, thus, the conductance around ordered grain boundaries can be significantly enhanced by the van Hove singularity states. This finding strongly suggests that a graphene nanoribbon with a properly embedded ordered grain boundary can be a promising structure to improve the performance of graphene-based electronic devices.

  12. Performance and Maqasid al-Shari'ah's Pentagon-Shaped Ethical Measurement.

    PubMed

    Bedoui, Houssem Eddine; Mansour, Walid

    2015-06-01

    Business performance is traditionally viewed from the one-dimensional financial angle. This paper develops a new approach that links performance to the ethical vision of Islam based on maqasid al-shari'ah (i.e., the objectives of Islamic law). The approach involves a Pentagon-shaped performance scheme structure via five pillars, namely wealth, posterity, intellect, faith, and human self. Such a scheme ensures that any firm or organization can ethically contribute to the promotion of human welfare, prevent corruption, and enhance social and economic stability and not merely maximize its own performance in terms of its financial return. A quantitative measure of ethical performance is developed. It surprisingly shows that a firm or organization following only the financial aspect at the expense of the others performs poorly. This paper discusses further the practical instances of the quantitative measurement of the ethical aspects of the system taken at an aggregate level.

  13. Shape and symmetry of heptacoordinate transition-metal complexes: structural trends.

    PubMed

    Casanova, David; Alemany, Pere; Bofill, Josep M; Alvarez, Santiago

    2003-03-17

    The stereochemistries of heptacoordinate transition-metal complexes are analyzed by using continuous symmetry and shape measures of their coordination spheres. The distribution of heptacoordination through the transition-metal series is presented based on structural database searches including organometallic and Werner-type molecular complexes, metalloproteins, and extended solids. The most common polyhedron seems to be the pentagonal bipyramid, while different preferences are found for specific families of compounds, as in the complexes with three or four carbonyl or phosphine ligands, which prefer the capped octahedron or the capped trigonal prism rather than the pentagonal bipyramid. The symmetry maps for heptacoordination are presented and shown to be helpful for detecting stereochemical trends. The maximal symmetry interconversion pathways between the three most common polyhedra are defined in terms of symmetry constants and a large number of experimental structures are seen to fall along those paths.

  14. Stabilities of protonated water-ammonia clusters

    NASA Astrophysics Data System (ADS)

    Sundén, A. E. K.; Støchkel, K.; Hvelplund, P.; Brøndsted Nielsen, S.; Dynefors, B.; Hansen, K.

    2018-05-01

    Branching ratios of water and ammonia evaporation have been measured for spontaneous evaporation from protonated mixed clusters H+(H2O)n(NH3)m in the size range 0 ≤ n ≤ 11 and 0 ≤ m ≤ 7. Mixed clusters evaporate water except for clusters containing six or more ammonia molecules, indicating the formation of a stable core of one ammonium ion surrounded by four ammonia molecules and a second shell consisting predominantly of water. We relate evaporative branching ratios to free energy differences between the products of competing channels and determine the free energy differences for clusters with up to seven ammonia molecules. Clusters containing up to five ammonia molecules show a very strong scaling of these free energy differences.

  15. Hierarchical clusters of phytoplankton variables in dammed water bodies

    NASA Astrophysics Data System (ADS)

    Silva, Eliana Costa e.; Lopes, Isabel Cristina; Correia, Aldina; Gonçalves, A. Manuela

    2017-06-01

    In this paper a dataset containing biological variables of the water column of several Portuguese reservoirs is analyzed. Hierarchical cluster analysis is used to obtain clusters of phytoplankton variables of the phylum Cyanophyta, with the objective of validating the classification of Portuguese reservoirs previewly presented in [1] which were divided into three clusters: (1) Interior Tagus and Aguieira; (2) Douro; and (3) Other rivers. Now three new clusters of Cyanophyta variables were found. Kruskal-Wallis and Mann-Whitney tests are used to compare the now obtained Cyanophyta clusters and the previous Reservoirs clusters, in order to validate the classification of the water quality of reservoirs. The amount of Cyanophyta algae present in the reservoirs from the three clusters is significantly different, which validates the previous classification.

  16. Cooperative effects in the structuring of fluoride water clusters: Ab initio hybrid quantum mechanical/molecular mechanical model incorporating polarizable fluctuating charge solvent

    NASA Astrophysics Data System (ADS)

    Bryce, Richard A.; Vincent, Mark A.; Malcolm, Nathaniel O. J.; Hillier, Ian H.; Burton, Neil A.

    1998-08-01

    A new hybrid quantum mechanical/molecular mechanical model of solvation is developed and used to describe the structure and dynamics of small fluoride/water clusters, using an ab initio wave function to model the ion and a fluctuating charge potential to model the waters. Appropriate parameters for the water-water and fluoride-water interactions are derived, with the fluoride anion being described by density functional theory and a large Gaussian basis. The role of solvent polarization in determining the structure and energetics of F(H2O)4- clusters is investigated, predicting a slightly greater stability of the interior compared to the surface structure, in agreement with ab initio studies. An extended Lagrangian treatment of the polarizable water, in which the water atomic charges fluctuate dynamically, is used to study the dynamics of F(H2O)4- cluster. A simulation using a fixed solvent charge distribution indicates principally interior, solvated states for the cluster. However, a preponderance of trisolvated configurations is observed using the polarizable model at 300 K, which involves only three direct fluoride-water hydrogen bonds. Ab initio calculations confirm this trisolvated species as a thermally accessible state at room temperature, in addition to the tetrasolvated interior and surface structures. Extension of this polarizable water model to fluoride clusters with five and six waters gave less satisfactory agreement with experimental energies and with ab initio geometries. However, our results do suggest that a quantitative model of solvent polarization is fundamental for an accurate understanding of the properties of anionic water clusters.

  17. Microstructural Characterization of Metal Foams: An Examination of the Applicability of the Theoretical Models for Modeling Foams. Revision 1

    NASA Technical Reports Server (NTRS)

    Raj, S. V.

    2011-01-01

    Establishing the geometry of foam cells is useful in developing microstructure-based acoustic and structural models. Since experimental data on the geometry of the foam cells are limited, most modeling efforts use an idealized three-dimensional, space-filling Kelvin tetrakaidecahedron. The validity of this assumption is investigated in the present paper. Several FeCrAlY foams with relative densities varying between 3 and 15 percent and cells per mm (c.p.mm.) varying between 0.2 and 3.9 c.p.mm. were microstructurally evaluated. The number of edges per face for each foam specimen was counted by approximating the cell faces by regular polygons, where the number of cell faces measured varied between 207 and 745. The present observations revealed that 50 to 57 percent of the cell faces were pentagonal while 24 to 28 percent were quadrilateral and 15 to 22 percent were hexagonal. The present measurements are shown to be in excellent agreement with literature data. It is demonstrated that the Kelvin model, as well as other proposed theoretical models, cannot accurately describe the FeCrAlY foam cell structure. Instead, it is suggested that the ideal foam cell geometry consists of 11 faces with three quadrilateral, six pentagonal faces and two hexagonal faces consistent with the 3-6-2 Matzke cell. A compilation of 90 years of experimental data reveals that the average number of cell faces decreases linearly with the increasing ratio of quadrilateral to pentagonal faces. It is concluded that the Kelvin model is not supported by these experimental data.

  18. Dynamics and Fragmentation of Hydrogen Bonded and van der Waal Clusters upon 26.5 eV Soft X-ray Laser Ionization

    NASA Astrophysics Data System (ADS)

    Dong, Feng; Heinbuch, Scott; Bernstein, Elliot; Rocca, Jorge

    2006-05-01

    A desk-top soft x-ray laser is applied to the study of water, methanol, ammonia, sulfur dioxide, carbon dioxide, mixed sulfur dioxide-water, and mixed carbon dioxide-water clusters through single photon ionization time of flight mass spectroscopy. Almost all of the energy above the vertical ionization energy is removed by the ejected electron. Protonated water, methanol, and ammonia clusters dominate the mass spectra for the first three systems. The temperatures of the neutral water and methanol clusters can be estimated. In the case of pure SO2 and CO2, the mass spectra are dominated by (SO2)n^+ and (CO2)n^+ cluster series. When a high or low concentration of SO2/CO2 is mixed with water, we observe (SO2/CO2)nH2O^+ or SO2/CO2(H2O)nH^+ in the mass spectra, respectively. The unimolecular dissociation rate constants for reactions involving loss of one neutral molecule are calculated for the protonated water, methanol, and ammonia clusters as well as for SO2 and CO2 clusters. We find that the 26.5 eV soft x-ray laser is a nearly ideal tool for the study of hydrogen bonded and van der Waals cluster systems and we are currently exploring its usefulness for other more strongly bound systems.

  19. 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.

  20. Multiyear ice transport and small scale sea ice deformation near the Alaska coast measured by air-deployable Ice Trackers

    NASA Astrophysics Data System (ADS)

    Mahoney, A. R.; Kasper, J.; Winsor, P.

    2015-12-01

    Highly complex patterns of ice motion and deformation were captured by fifteen satellite-telemetered GPS buoys (known as Ice Trackers) deployed near Barrow, Alaska, in spring 2015. Two pentagonal clusters of buoys were deployed on pack ice by helicopter in the Beaufort Sea between 20 and 80 km offshore. During deployment, ice motion in the study region was effectively zero, but two days later the buoys captured a rapid transport event in which multiyear ice from the Beaufort Sea was flushed into the Chukchi Sea. During this event, westward ice motion began in the Chukchi Sea and propagated eastward. This created new openings in the ice and led to rapid elongation of the clusters as the westernmost buoys accelerated away from their neighbors to the east. The buoys tracked ice velocities of over 1.5 ms-1, with fastest motion occurring closest to the coast indicating strong current shear. Three days later, ice motion reversed and the two clusters became intermingled, rendering divergence calculations based on the area enclosed by clusters invalid. The data show no detectable difference in velocity between first year and multiyear ice floes, but Lagrangian timeseries of SAR imagery centered on each buoy show that first year ice underwent significant small-scale deformation during the event. The five remaining buoys were deployed by local residents on prominent ridges embedded in the landfast ice within 16 km of Barrow in order to track the fate of such features after they detached from the coast. Break-up of the landfast ice took place over a period of several days and, although the buoys each initially followed a similar eastward trajectory around Point Barrow into the Beaufort Sea, they rapidly dispersed over an area more than 50 km across. With rapid environmental and socio-economic change in the Arctic, understanding the complexity of nearshore ice motion is increasingly important for predict future changes in the ice and the tracking ice-related hazards contaminants entrained in the ice. This work demonstrates the ability of low-cost easily-deployable Ice Trackers to generate to generate data of both scientific and operational value.

  1. Water Cluster Leaders Meeting Summary Report 2016

    EPA Science Inventory

    As part of its efforts to support environmental technology innovation clusters, U.S. EPA hosted a Water Technology Innovation Cluster Leaders Meeting on September 25, 2016, in New Orleans, Louisiana. The meeting was an opportunity for cluster leaders from across the globe to meet...

  2. 78 FR 18564 - Reserve Forces Policy Board (RFPB); Notice of Cancellation and Rescheduling of Federal Advisory...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-03-27

    ....m. in the Pentagon. Due to weather conditions and a federal government shutdown, the scheduled March... weather conditions and a federal government shutdown, the scheduled March 6, 2013 Board meeting is...

  3. Terrorist Attacks Put Academic Freedom to the Test.

    ERIC Educational Resources Information Center

    Wilson, Robin; Cox, Ana Marie

    2001-01-01

    Explores how, in the aftermath of the airplane hijackings and deaths at New York's World Trade Center and the Pentagon, academic freedom may be under threat. Provides examples of student or administrative action against professors offering different viewpoints. (EV)

  4. A highly stable l-alanine-based mono(aquated) Mn(ii) complex as a T1-weighted MRI contrast agent.

    PubMed

    Khannam, Mahmuda; Weyhermüller, Thomas; Goswami, Upashi; Mukherjee, Chandan

    2017-08-08

    The synthesized lithium (S)-6,6'-(1-carboxyethylazanediyl)bis(methylene)dipicolinate (Li 3 cbda) is a new chiral, alanine-based ligand bearing two picolinate functionalities. The trianionic form of the ligand [(cbda) 3- ] constitutes a seven-coordinate, water-soluble, pentagonal bipyramidal Mn(ii) complex (1). The structural analysis reveals the presence of a water coordinating site in the complex. The complex is thermodynamically very stable, and the stability is not affected by the presence of physiological anions (HCO 3 - , PO 4 3- , and F - ). The pH of the medium exerts a small effect on the stability of the complex. The r 1 relaxivity of 3.02 mM -1 s -1 is exhibited by the complex at 1.41 T, pH ∼7.4, and 25 °C. Phantom images obtained via a clinical MRI BRIVO MR355 system established concentration-dependent signal enhancement by the complex. The cytotoxicity test confirmed complex 1 as a biocompatible potential T 1 -weighted MRI contrast agent.

  5. Amplified Rate Acceleration by Simultaneous Up-Regulation of Multiple Active Sites in an Endo-Functionalized Porous Capsule.

    PubMed

    Kopilevich, Sivil; Müller, Achim; Weinstock, Ira A

    2015-10-14

    Using the hydrolysis of epoxides in water as a model reaction, the effect of multiple active sites on Michaelis-Menten compliant rate accelerations in a porous capsule is demonstrated. The capsule is a water-soluble Ih-symmetry Keplerate-type complex of the form, [{Mo(VI)6O21(H2O)6}12{Mo(V)2O4(L)}30](42-), in which 12 pentagonal "ligands," {(Mo(VI))Mo(VI)5O21(H2O)6}(6-), are coordinated to 30 dimolybdenum sites, {Mo(V)2O4L}(1+) (L = an endohedrally coordinated η(2)-bound carboxylate anion), resulting in 20 Mo9O9 pores. When "up-regulated" by removal of ca. one-third of the blocking ligands, L, an equal number of dimolybdenum sites are activated, and the newly freed-up space allows for encapsulation of nearly twice as many substrate guests, leading to a larger effective molarity (amplification), and an increase in the rate acceleration (k(cat)/k(uncat)) from 16,000 to an enzyme-like value of 182,800.

  6. Experimental nanocalorimetry of protonated and deprotonated water clusters

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

    Boulon, Julien; Braud, Isabelle; Zamith, Sébastien

    2014-04-28

    An experimental nanocalorimetric study of mass selected protonated (H{sub 2}O){sub n}H{sup +} and deprotonated (H{sub 2}O){sub n−1}OH{sup −} water clusters is reported in the size range n = 20–118. Water cluster's heat capacities exhibit a change of slope at size dependent temperatures varying from 90 to 140 K, which is ascribed to phase or structural transition. For both anionic and cationic species, these transition temperatures strongly vary at small sizes, with higher amplitude for protonated than for deprotonated clusters, and change more smoothly above roughly n ≈ 35. There is a correlation between bonding energies and transition temperatures, which ismore » split in two components for protonated clusters while only one component is observed for deprotonated clusters. These features are tentatively interpreted in terms of structural properties of water clusters.« less

  7. 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.

  8. Deprotonated Water Dimers: The Building Blocks of Segmented Water Chains on Rutile RuO2(110)

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

    Mu, Rentao; Cantu Cantu, David; Glezakou, Vassiliki Alexandra

    2015-10-15

    Despite the importance of RuO2 in photocatalytic water splitting and catalysis in general, the interactions of water with even its most stable (110) surface are not well-understood. In this study we employ a combination of high-resolution scanning tunneling microscopy imaging with density functional theory based ab initio molecular dynamics, and we follow the formation and binding of linear water clusters on coordinatively unsaturated ruthenium rows. We find that clusters of all sizes (dimers, trimers, tetramers, extended chains) are stabilized by donating one proton per every two water molecules to the surface bridge bonded oxygen sites, in contrast with water monomersmore » that do not show a significant propensity for dissociation. The clusters with odd number of water molecules are less stable than the clusters with even number, and are generally not observed under thermal equilibrium. For all clusters with even numbers, the dissociated dimers represent the fundamental building blocks with strong intra-dimer hydrogen bonds and only very weak inter-dimer interactions resulting in segmented water chains.« less

  9. A theoretical study of water equilibria: The cluster distribution versus temperature and pressure for (H2O)n, n=1-60, and ice

    NASA Astrophysics Data System (ADS)

    Lenz, Annika; Ojamäe, Lars

    2009-10-01

    The size distribution of water clusters at equilibrium is studied using quantum-chemical calculations in combination with statistical thermodynamics. The necessary energetic data is obtained by quantum-chemical B3LYP computations and through extrapolations from the B3LYP results for the larger clusters. Clusters with up to 60 molecules are included in the equilibrium computations. Populations of different cluster sizes are calculated using both an ideal gas model with noninteracting clusters and a model where a correction for the interaction energy is included analogous to the van der Waals law. In standard vapor the majority of the water molecules are monomers. For the ideal gas model at 1 atm large clusters [56-mer (0-120 K) and 28-mer (100-260 K)] dominate at low temperatures and separate to smaller clusters [21-22-mer (170-280 K) and 4-6-mer (270-320 K) and to monomers (300-350 K)] when the temperature is increased. At lower pressure the transition from clusters to monomers lies at lower temperatures and fewer cluster sizes are formed. The computed size distribution exhibits enhanced peaks for the clusters consisting of 21 and 28 water molecules; these sizes are for protonated water clusters often referred to as magic numbers. If cluster-cluster interactions are included in the model the transition from clusters to monomers is sharper (i.e., occurs over a smaller temperature interval) than when the ideal-gas model is used. Clusters with 20-22 molecules dominate in the liquid region. When a large icelike cluster is included it will dominate for temperatures up to 325 K for the noninteracting clusters model. Thermodynamic properties (Cp, ΔH) were calculated with in general good agreement with experimental values for the solid and gas phase. A formula for the number of H-bond topologies in a given cluster structure is derived. For the 20-mer it is shown that the number of topologies contributes to making the population of dodecahedron-shaped cluster larger than that of a lower-energy fused prism cluster at high temperatures.

  10. A theoretical study of water equilibria: the cluster distribution versus temperature and pressure for (H2O)n, n = 1-60, and ice.

    PubMed

    Lenz, Annika; Ojamäe, Lars

    2009-10-07

    The size distribution of water clusters at equilibrium is studied using quantum-chemical calculations in combination with statistical thermodynamics. The necessary energetic data is obtained by quantum-chemical B3LYP computations and through extrapolations from the B3LYP results for the larger clusters. Clusters with up to 60 molecules are included in the equilibrium computations. Populations of different cluster sizes are calculated using both an ideal gas model with noninteracting clusters and a model where a correction for the interaction energy is included analogous to the van der Waals law. In standard vapor the majority of the water molecules are monomers. For the ideal gas model at 1 atm large clusters [56-mer (0-120 K) and 28-mer (100-260 K)] dominate at low temperatures and separate to smaller clusters [21-22-mer (170-280 K) and 4-6-mer (270-320 K) and to monomers (300-350 K)] when the temperature is increased. At lower pressure the transition from clusters to monomers lies at lower temperatures and fewer cluster sizes are formed. The computed size distribution exhibits enhanced peaks for the clusters consisting of 21 and 28 water molecules; these sizes are for protonated water clusters often referred to as magic numbers. If cluster-cluster interactions are included in the model the transition from clusters to monomers is sharper (i.e., occurs over a smaller temperature interval) than when the ideal-gas model is used. Clusters with 20-22 molecules dominate in the liquid region. When a large icelike cluster is included it will dominate for temperatures up to 325 K for the noninteracting clusters model. Thermodynamic properties (C(p), DeltaH) were calculated with in general good agreement with experimental values for the solid and gas phase. A formula for the number of H-bond topologies in a given cluster structure is derived. For the 20-mer it is shown that the number of topologies contributes to making the population of dodecahedron-shaped cluster larger than that of a lower-energy fused prism cluster at high temperatures.

  11. 75 FR 67693 - Proposed Collection; Comment Request

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-11-03

    ... forms is essential to reduce preparation and processing time, increase productivity, and maximize... instructions for submitting comments. Mail: Federal Docket Management System Office, 1160 Defense Pentagon... increased because the Department of Defense must make additional written and telephonic inquiries with the...

  12. Polygon patterns on Europa

    NASA Technical Reports Server (NTRS)

    Smalley, I. J.

    1981-01-01

    The formation of polygon patterns in the development of crack networks in cooling basalt flows and similar contracting systems, and under natural conditions in an essentially unbounded basalt flow, are analyzed, and the characteristics of hexagonal and pentagonal patterns in isotropic stress fields are discussed.

  13. Financial Reporting at the Washington Headquarters Services

    DTIC Science & Technology

    2001-03-15

    This report is the third, and last, in this series addressing the underlying financial reporting processes that cause abnormal balances on the trial...Forces, the Pentagon Reservation Maintenance Revolving Fund, and the Building Maintenance Fund. Preceding reports addressed financial reporting by the

  14. Through Enemy Eyes: A Soviet View of U.S. Intelligence

    DTIC Science & Technology

    1980-06-01

    Pentagon, and frequently its intelligence departments, while possessing the newest technical means of espionage, artificial earth satellites included...government as proof of official membership in the intellignece community. The characterization of the Hoover Institute of Stanford University is typical

  15. 78 FR 56125 - National Days of Prayer and Remembrance, 2013

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-09-11

    ... its core. Where two towers once cast a shadow, men and women gather in the early light to pay their... etched in white marble. At the Pentagon, where a single stone still bears the scars of fire, a Nation...

  16. Interaction between ionic liquid cation and water: Infrared predissociation study of [bmim] +·(H 2O) n clusters

    DOE PAGES

    Voss, Jonathan M.; Marsh, Brett M.; Zhou, Jia; ...

    2016-06-29

    The infrared predissociation spectra of [bmim] +·(H 2O) n, n = 1–8, in the 2800–3800 cm –1 region are presented and analyzed with the help of electronic structure calculations. The results show that the water molecules solvate [bmim]+ by predominately interacting with the imidazolium C2–H moiety for the small n = 1 and 2 clusters. This is characterized by a redshifted and relatively intense C2–H stretch. For n ≥ 4 clusters, hydrogen-bond interactions between the water molecules drive the formation of ring isomers which interact on top of the imidazolium ring without any direct interaction with the C2–H. The watermore » arrangement in [bmim]+·(H 2O) n is similar to the low energy isomers of neutral water clusters up to the n = 6 cluster. This is not the case for the n = 8 cluster, which has the imidazolium ring disrupting the otherwise preferred cubic water structure. Here, the evolution of the solvation network around [bmim]+ illustrates the competing [bmim]+–water and water–water interactions.« less

  17. Nuclear quantum effects in water clusters: the role of the molecular flexibility.

    PubMed

    González, Briesta S; Noya, Eva G; Vega, Carlos; Sesé, Luis M

    2010-02-25

    With the objective of establishing the importance of water flexibility in empirical models which explicitly include nuclear quantum effects, we have carried out path integral Monte Carlo simulations in water clusters with up to seven molecules. Two recently developed models have been used for comparison: the rigid TIP4PQ/2005 and the flexible q-TIP4P/F models, both inspired by the rigid TIP4P/2005 model. To obtain a starting configuration for our simulations, we have located the global minima for the rigid TIP4P/2005 and TIP4PQ/2005 models and for the flexible q-TIP4P/F model. All the structures are similar to those predicted by the rigid TIP4P potential showing that the charge distribution mainly determines the global minimum structure. For the flexible q-TIP4P/F model, we have studied the geometrical distortion upon isotopic substitution by studying tritiated water clusters. Our results show that tritiated water clusters exhibit an r(OT) distance shorter than the r(OH) distance in water clusters, not significant changes in the Phi(HOH) angle, and a lower average dipole moment than water clusters. We have also carried out classical simulations with the rigid TIP4PQ/2005 model showing that the rotational kinetic energy is greatly affected by quantum effects, but the translational kinetic energy is only slightly modified. The potential energy is also noticeably higher than in classical simulations. Finally, as a concluding remark, we have calculated the formation energies of water clusters using both models, finding that the formation energies predicted by the rigid TIP4PQ/2005 model are lower by roughly 0.6 kcal/mol than those of the flexible q-TIP4P/F model for clusters of moderate size, the origin of this difference coming mainly from the geometrical distortion of the water molecule in the clusters that causes an increase in the intramolecular potential energy.

  18. Using Geographic Information Systems and Spatial Analysis Methods to Assess Household Water Access and Sanitation Coverage in the SHINE Trial.

    PubMed

    Ntozini, Robert; Marks, Sara J; Mangwadu, Goldberg; Mbuya, Mduduzi N N; Gerema, Grace; Mutasa, Batsirai; Julian, Timothy R; Schwab, Kellogg J; Humphrey, Jean H; Zungu, Lindiwe I

    2015-12-15

    Access to water and sanitation are important determinants of behavioral responses to hygiene and sanitation interventions. We estimated cluster-specific water access and sanitation coverage to inform a constrained randomization technique in the SHINE trial. Technicians and engineers inspected all public access water sources to ascertain seasonality, function, and geospatial coordinates. Households and water sources were mapped using open-source geospatial software. The distance from each household to the nearest perennial, functional, protected water source was calculated, and for each cluster, the median distance and the proportion of households within <500 m and >1500 m of such a water source. Cluster-specific sanitation coverage was ascertained using a random sample of 13 households per cluster. These parameters were included as covariates in randomization to optimize balance in water and sanitation access across treatment arms at the start of the trial. The observed high variability between clusters in both parameters suggests that constraining on these factors was needed to reduce risk of bias. © The Author 2015. Published by Oxford University Press for the Infectious Diseases Society of America.

  19. Atomic resolution structure of the E. coli YajR transporter YAM domain.

    PubMed

    Jiang, Daohua; Zhao, Yan; Fan, Junping; Liu, Xuehui; Wu, Yan; Feng, Wei; Zhang, Xuejun C

    2014-07-25

    YajR is an Escherichia coli transporter that belongs to the major facilitator superfamily. Unlike most MFS transporters, YajR contains a carboxyl terminal, cytosolic domain of 67 amino acid residues termed YAM domain. Although it is speculated that the function of this small soluble domain is to regulate the conformational change of the 12-helix transmembrane domain, its precise regulatory role remains unclear. Here, we report the crystal structure of the YAM domain at 1.07-Å resolution, along with its structure determined using nuclear magnetic resonance. Detailed analysis of the high resolution structure revealed a symmetrical dimer in which a belt of well-ordered poly-pentagonal water molecules is embedded. A mutagenesis experiment and a thermal stability assay were used to analyze the putative role of this dimerization in response to changes in halogen concentration. Copyright © 2014 Elsevier Inc. All rights reserved.

  20. Identifying Few-Molecule Water Clusters with High Precision on Au(111) Surface.

    PubMed

    Dong, Anning; Yan, Lei; Sun, Lihuan; Yan, Shichao; Shan, Xinyan; Guo, Yang; Meng, Sheng; Lu, Xinghua

    2018-06-01

    Revealing the nature of a hydrogen-bond network in water structures is one of the imperative objectives of science. With the use of a low-temperature scanning tunneling microscope, water clusters on a Au(111) surface were directly imaged with molecular resolution by a functionalized tip. The internal structures of the water clusters as well as the geometry variations with the increase of size were identified. In contrast to a buckled water hexamer predicted by previous theoretical calculations, our results present deterministic evidence for a flat configuration of water hexamers on Au(111), corroborated by density functional theory calculations with properly implemented van der Waals corrections. The consistency between the experimental observations and improved theoretical calculations not only renders the internal structures of absorbed water clusters unambiguously, but also directly manifests the crucial role of van der Waals interactions in constructing water-solid interfaces.

  1. Nanopatterning by molecular polygons.

    PubMed

    Jester, Stefan-S; Sigmund, Eva; Höger, Sigurd

    2011-07-27

    Molecular polygons with three to six sides and binary mixtures thereof form long-range ordered patterns at the TCB/HOPG interface. This includes also the 2D crystallization of pentagons. The results provide an insight into how the symmetry of molecules is translated into periodic structures.

  2. 2018 WINTER TRI-Association Small Business Advisory Panel (TRIAD) Conference

    DTIC Science & Technology

    2018-01-30

    Senior Staff Officer, Deputy Assistant Secretary, Acquisition – SAF/ AQC, Pentagon; Branch Chief, Math & Science Division of the Air Force Office...encourage the pursuit of careers in science, technology, engineering and math (STEM). CAROL WOODEN Director of Supplier Diversity, Corporate Supply

  3. Five Equivalent d Orbitals

    ERIC Educational Resources Information Center

    Pauling, Linus; McClure, Vance

    1970-01-01

    Amplifies and clarifies a previous paper on pyramidal d orbitals. Discusses two sets of pyramid d orbitals with respect to their maximum bond strength and their symmetry. Authors described the oblate and prolate pentagonal antiprisms arising from the two sets of five equivalent d orbitals. (RR)

  4. 48 CFR 209.104-1 - General standards.

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... International Contracting, OUSD(AT&L)DPAP(CPIC)), 3060 Defense Pentagon, Washington, DC 20301-3060. (ii....104-1 General standards. (e) For cost-reimbursement or incentive type contracts, or contracts which...; (iii) Risk of misallocations and mischarges are minimized; and (iv) Contract allocations and charges...

  5. Electron-induced chemistry in microhydrated sulfuric acid clusters

    NASA Astrophysics Data System (ADS)

    Lengyel, Jozef; Pysanenko, Andriy; Fárník, Michal

    2017-11-01

    We investigate the mixed sulfuric acid-water clusters in a molecular beam experiment with electron attachment and negative ion mass spectrometry and complement the experiment by density functional theory (DFT) calculations. The microhydration of (H2SO4)m(H2O)n clusters is controlled by the expansion conditions, and the electron attachment yields the main cluster ion series (H2SO4)m(H2O)nHSO4- and (H2O)nH2SO4-. The mass spectra provide an experimental evidence for the onset of the ionic dissociation of sulfuric acid and ion-pair (HSO4- ṡ ṡ ṡ H3O+) formation in the neutral H2SO4(H2O)n clusters with n ≥ 5 water molecules, in excellent agreement with the theoretical predictions. In the clusters with two sulfuric acid molecules (H2SO4)2(H2O)n this process starts as early as n ≥ 2 water molecules. The (H2SO4)m(H2O)nHSO4- clusters are formed after the dissociative electron attachment to the clusters containing the (HSO4- ṡ ṡ ṡ H3O+) ion-pair structure, which leads to the electron recombination with the H3O+ moiety generating H2O molecule and the H-atom dissociation from the cluster. The (H2O)nH2SO4- cluster ions point to an efficient caging of the H atom by the surrounding water molecules. The electron-energy dependencies exhibit an efficient electron attachment at low electron energies below 3 eV, and no resonances above this energy, for all the measured mass peaks. This shows that in the atmospheric chemistry only the low-energy electrons can be efficiently captured by the sulfuric acid-water clusters and converted into the negative ions. Possible atmospheric consequences of the acidic dissociation in the clusters and the electron attachment to the sulfuric acid-water aerosols are discussed.

  6. Aqueous sulfate separation by crystallization of sulfate–water clusters

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

    Custelcean, Radu; Williams, Neil J.; Seipp, Charles A.

    An effective approach to separating sulfates from aqueous solutions is based on the crystallization of extended [SO 4(H 2O) 5 2-] n sulfate–water clusters with a bis(guanidinium) ligand. The ligand was generated in situ by hydrazone condensation in water, thus avoiding elaborate syntheses, tedious purifications, and organic solvents. Crystallization of sulfate–water clusters represents an alternative to the now established sulfate separation strategies that involve encapsulating the “naked” anion.

  7. Aqueous sulfate separation by crystallization of sulfate–water clusters

    DOE PAGES

    Custelcean, Radu; Williams, Neil J.; Seipp, Charles A.

    2015-08-07

    An effective approach to separating sulfates from aqueous solutions is based on the crystallization of extended [SO 4(H 2O) 5 2-] n sulfate–water clusters with a bis(guanidinium) ligand. The ligand was generated in situ by hydrazone condensation in water, thus avoiding elaborate syntheses, tedious purifications, and organic solvents. Crystallization of sulfate–water clusters represents an alternative to the now established sulfate separation strategies that involve encapsulating the “naked” anion.

  8. A molecular dynamics study of ethanol-water hydrogen bonding in binary structure I clathrate hydrate with CO2

    NASA Astrophysics Data System (ADS)

    Alavi, Saman; Ohmura, Ryo; Ripmeester, John A.

    2011-02-01

    Guest-host hydrogen bonding in clathrate hydrates occurs when in addition to the hydrophilic moiety which causes the molecule to form hydrates under high pressure-low temperature conditions, the guests contain a hydrophilic, hydrogen bonding functional group. In the presence of carbon dioxide, ethanol clathrate hydrate has been synthesized with 10% of large structure I (sI) cages occupied by ethanol. In this work, we use molecular dynamics simulations to study hydrogen bonding structure and dynamics in this binary sI clathrate hydrate in the temperature range of 100-250 K. We observe that ethanol forms long-lived (>500 ps) proton-donating and accepting hydrogen bonds with cage water molecules from both hexagonal and pentagonal faces of the large cages while maintaining the general cage integrity of the sI clathrate hydrate. The presence of the nondipolar CO2 molecules stabilizes the hydrate phase, despite the strong and prevalent alcohol-water hydrogen bonding. The distortions of the large cages from the ideal form, the radial distribution functions of the guest-host interactions, and the ethanol guest dynamics are characterized in this study. In previous work through dielectric and NMR relaxation time studies, single crystal x-ray diffraction, and molecular dynamics simulations we have observed guest-water hydrogen bonding in structure II and structure H clathrate hydrates. The present work extends the observation of hydrogen bonding to structure I hydrates.

  9. Clinical and Cognitive Phenotype of Mild Cognitive Impairment Evolving to Dementia with Lewy Bodies

    PubMed Central

    Cagnin, Annachiara; Bussè, Cinzia; Gardini, Simona; Jelcic, Nela; Guzzo, Caterina; Gnoato, Francesca; Mitolo, Micaela; Ermani, Mario; Caffarra, Paolo

    2015-01-01

    Objective The aim of this study was to determine which characteristics could better distinguish dementia with Lewy bodies (DLB) from Alzheimer's disease (AD) at the mild cognitive impairment (MCI) stage, with particular emphasis on visual space and object perception abilities. Methods Fifty-three patients with mild cognitive deficits that were eventually diagnosed with probable DLB (MCI-DLB: n = 25) and AD (MCI-AD: n = 28) at a 3-year follow-up were retrospectively studied. At the first visit, the patients underwent cognitive assessment including the Qualitative Scoring Mini Mental State Examination Pentagon Test and the Visual Object and Space Perception Battery. The Neuropsychiatric Inventory Questionnaire, Unified Parkinson's Disease Rating Scale (UPDRS) and questionnaires for cognitive fluctuations and sleep disorders were also administered. Results The best clinical predictor of DLB was the presence of soft extrapyramidal signs (mean UPDRS score: 4.04 ± 5.9) detected in 72% of patients, followed by REM sleep behavior disorder (60%) and fluctuations (60%). Wrong performances in the pentagon's number of angles were obtained in 44% of DLB and 3.7% of AD patients and correlated with speed of visual attention. Executive functions, visual attention and visuospatial abilities were worse in DLB, while verbal episodic memory impairment was greater in AD. Deficits in the visual-perceptual domain were present in both MCI-DLB and AD. Conclusions Poor performance in the pentagon's number of angles is specific of DLB and correlates with speed of visual attention. The dorsal visual stream seems specifically more impaired in MCI-DLB with respect to the ventral visual stream, the latter being involved in both DLB and AD. These cognitive features, associated with subtle extrapyramidal signs, should alert clinicians to a diagnostic hypothesis of DLB. PMID:26674638

  10. Tungsten Bronze Barium Neodymium Titanate (Ba(6-3n)Nd(8+2n)Ti(18)O(54)): An Intrinsic Nanostructured Material and Its Defect Distribution.

    PubMed

    Azough, Feridoon; Cernik, Robert Joseph; Schaffer, Bernhard; Kepaptsoglou, Demie; Ramasse, Quentin Mathieu; Bigatti, Marco; Ali, Amir; MacLaren, Ian; Barthel, Juri; Molinari, Marco; Baran, Jakub Dominik; Parker, Stephen Charles; Freer, Robert

    2016-04-04

    We investigated the structure of the tungsten bronze barium neodymium titanates Ba(6-3n)Nd(8+2n)Ti(18)O(54), which are exploited as microwave dielectric ceramics. They form a complex nanostructure, which resembles a nanofilm with stacking layers of ∼12 Å thickness. The synthesized samples of Ba(6-3n)Nd(8+2n)Ti(18)O(54) (n = 0, 0.3, 0.4, 0.5) are characterized by pentagonal and tetragonal columns, where the A cations are distributed in three symmetrically inequivalent sites. Synchrotron X-ray diffraction and electron energy loss spectroscopy allowed for quantitative analysis of the site occupancy, which determines the defect distribution. This is corroborated by density functional theory calculations. Pentagonal columns are dominated by Ba, and tetragonal columns are dominated by Nd, although specific Nd sites exhibit significant concentrations of Ba. The data indicated significant elongation of the Ba columns in the pentagonal positions and of the Nd columns in tetragonal positions involving a zigzag arrangement of atoms along the b lattice direction. We found that the preferred Ba substitution occurs at Nd[3]/[4] followed by Nd[2] and Nd[1]/[5] sites, which is significantly different to that proposed in earlier studies. Our results on the Ba(6-3n)Nd(8+2n)Ti(18)O(54) "perovskite" superstructure and its defect distribution are particularly valuable in those applications where the optimization of material properties of oxides is imperative; these include not only microwave ceramics but also thermoelectric materials, where the nanostructure and the distribution of the dopants will reduce the thermal conductivity.

  11. Near-Infrared Spectroscopy of Small Protonated Water Clusters

    NASA Astrophysics Data System (ADS)

    Wagner, J. Philipp; McDonald, David C., II; McCoy, Anne B.; Duncan, Michael A.

    2017-06-01

    Small protonated water clusters and their argon tagged analogues of the general formula H^{+}(H_{2}O)_{n}Ar_{m} have been generated in a pulsed electric discharge source. Clusters containing n=1-8 water molecules were mass-selected and their absorptions in the near-infrared were probed with a tunable Nd/colonYAG pumped OPA/OPA laser system in the region from 4850-7350 cm^{-1}. A doublet corresponding to overtones of the free O-H stretches of the external waters was observed around 7200 cm^{-1} that was continuously decreasing in intensity with increasing cluster size. Broad, mostly featureless absorptions were found around 5300 cm^{-1} associated with stretch/bend combinations and with the hydrogen bonded waters in the core of the clusters. Vibrational assignments were substantiated by comparison to anharmonic frequency computations via second-order vibrational perturbation theory (VPT2) at the MP2/aug-cc-pVTZ level of theory.

  12. Identification and growth characteristics of pink pigmented oxidative bacteria, Methylobacterium mesophilicum and biovars isolated from chlorinated and raw water supplies.

    PubMed

    O'Brien, J R; Murphy, J M

    1993-01-01

    Pink pigmented bacteria were isolated from a blood bank water purification unit, a municipal town water supply (tap water), and an island (untreated) ground water source. A total of thirteen strains including two reference strains of pink pigmented bacteria were compared in a numerical phenotypic study using 119 binary characters. Three clusters were derived, one major cluster of eleven strains was subdivided into two sub-clusters on the basis of methanol utilization. Five strains were facultative methylotrophs and were classified as Methylobacterium mesophilicum biovar 1. The other six strains did not utilize methanol, but on the basis of high phenotypic similarity of 83.6% were classified as M. mesophilicum biovar 2. The single reference strain comprising cluster 2 Pseudomonas extorquens NCIB 9399 was assigned to the genus Methylobacterium and classified as M. extorquens. Cluster 3 was the single reference strain Rhizobium CB 376.

  13. Energy and charge transfer in ionized argon coated water clusters.

    PubMed

    Kočišek, J; Lengyel, J; Fárník, M; Slavíček, P

    2013-12-07

    We investigate the electron ionization of clusters generated in mixed Ar-water expansions. The electron energy dependent ion yields reveal the neutral cluster composition and structure: water clusters fully covered with the Ar solvation shell are formed under certain expansion conditions. The argon atoms shield the embedded (H2O)n clusters resulting in the ionization threshold above ≈15 eV for all fragments. The argon atoms also mediate more complex reactions in the clusters: e.g., the charge transfer between Ar(+) and water occurs above the threshold; at higher electron energies above ~28 eV, an excitonic transfer process between Ar(+)* and water opens leading to new products Ar(n)H(+) and (H2O)(n)H(+). On the other hand, the excitonic transfer from the neutral Ar* state at lower energies is not observed although this resonant process was demonstrated previously in a photoionization experiment. Doubly charged fragments (H2O)(n)H2(2+) and (H2O)(n)(2+) ions are observed and Intermolecular Coulomb decay (ICD) processes are invoked to explain their thresholds. The Coulomb explosion of the doubly charged cluster formed within the ICD process is prevented by the stabilization effect of the argon solvent.

  14. 32 CFR 204.7 - Legislative proposals.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 32 National Defense 2 2014-07-01 2014-07-01 false Legislative proposals. 204.7 Section 204.7 National Defense Department of Defense (Continued) OFFICE OF THE SECRETARY OF DEFENSE (CONTINUED... Counsel, 1600 Defense Pentagon, Washington, DC 20301-1600. Proposals to remove user fee restrictions or...

  15. Pentagon spokesman: Up to 250 more U.S. forces to deploy to Syria > U.S.

    Science.gov Websites

    the CMSAF The Book Speeches Archive Former AF Top 3 Viewpoints and Speeches Air Force Warrior Games Games Portraits in Courage Portraits In Courage Vol. I Portraits In Courage Vol. II Portraits In Courage

  16. Blast-Absorbing Bag

    NASA Technical Reports Server (NTRS)

    Kahn, Jon B.

    1992-01-01

    Proposed expandable bag contains debris from explosion. Permanently surrounds vessel or devices prone to explosive disintegration or slipped around small bomb. Finned cells shaped like outward-opening cups. Cells built up from overlapped sheets of fabric and stitched together to form expandable polyhedral bag. Cells pentagonal, triangular or square.

  17. 32 CFR 234.4 - Trespassing.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 32 National Defense 2 2012-07-01 2012-07-01 false Trespassing. 234.4 Section 234.4 National Defense Department of Defense (Continued) OFFICE OF THE SECRETARY OF DEFENSE (CONTINUED) MISCELLANEOUS CONDUCT ON THE PENTAGON RESERVATION § 234.4 Trespassing. (a) Trespassing, entering, or remaining in or...

  18. 32 CFR 234.4 - Trespassing.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 32 National Defense 2 2014-07-01 2014-07-01 false Trespassing. 234.4 Section 234.4 National Defense Department of Defense (Continued) OFFICE OF THE SECRETARY OF DEFENSE (CONTINUED) MISCELLANEOUS CONDUCT ON THE PENTAGON RESERVATION § 234.4 Trespassing. (a) Trespassing, entering, or remaining in or...

  19. 32 CFR 234.4 - Trespassing.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 32 National Defense 2 2013-07-01 2013-07-01 false Trespassing. 234.4 Section 234.4 National Defense Department of Defense (Continued) OFFICE OF THE SECRETARY OF DEFENSE (CONTINUED) MISCELLANEOUS CONDUCT ON THE PENTAGON RESERVATION § 234.4 Trespassing. (a) Trespassing, entering, or remaining in or...

  20. 32 CFR 234.4 - Trespassing.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 32 National Defense 2 2010-07-01 2010-07-01 false Trespassing. 234.4 Section 234.4 National Defense Department of Defense (Continued) OFFICE OF THE SECRETARY OF DEFENSE (CONTINUED) MISCELLANEOUS CONDUCT ON THE PENTAGON RESERVATION § 234.4 Trespassing. (a) Trespassing, entering, or remaining in or...

  1. 32 CFR 234.4 - Trespassing.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 32 National Defense 2 2011-07-01 2011-07-01 false Trespassing. 234.4 Section 234.4 National Defense Department of Defense (Continued) OFFICE OF THE SECRETARY OF DEFENSE (CONTINUED) MISCELLANEOUS CONDUCT ON THE PENTAGON RESERVATION § 234.4 Trespassing. (a) Trespassing, entering, or remaining in or...

  2. 32 CFR 21.565 - Must DoD Components' electronic systems accept Data Universal Numbering System (DUNS) numbers?

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... DUNS numbers with a copy to: Director for Basic Sciences, ODDR&E, 3040 Defense Pentagon, Washington, DC 20301-3040. 6 This OMB policy directive is available at the Internet site http://www.whitehouse.gov/omb...

  3. 32 CFR 21.565 - Must DoD Components' electronic systems accept Data Universal Numbering System (DUNS) numbers?

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... DUNS numbers with a copy to: Director for Basic Sciences, ODDR&E, 3040 Defense Pentagon, Washington, DC 20301-3040. 6 This OMB policy directive is available at the Internet site http://www.whitehouse.gov/omb...

  4. 32 CFR 21.565 - Must DoD Components' electronic systems accept Data Universal Numbering System (DUNS) numbers?

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... DUNS numbers with a copy to: Director for Basic Sciences, ODDR&E, 3040 Defense Pentagon, Washington, DC 20301-3040. 6 This OMB policy directive is available at the Internet site http://www.whitehouse.gov/omb...

  5. 32 CFR 21.565 - Must DoD Components' electronic systems accept Data Universal Numbering System (DUNS) numbers?

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... DUNS numbers with a copy to: Director for Basic Sciences, ODDR&E, 3040 Defense Pentagon, Washington, DC 20301-3040. 6 This OMB policy directive is available at the Internet site http://www.whitehouse.gov/omb...

  6. 32 CFR 21.565 - Must DoD Components' electronic systems accept Data Universal Numbering System (DUNS) numbers?

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... DUNS numbers with a copy to: Director for Basic Sciences, ODDR&E, 3040 Defense Pentagon, Washington, DC 20301-3040. 6 This OMB policy directive is available at the Internet site http://www.whitehouse.gov/omb...

  7. Managing pedestrians during evacuations of metropolitan areas.

    DOT National Transportation Integrated Search

    2007-03-01

    The September 11(or 9/11), 2001, attacks on the high-profile workplaces of the World Trade Center (WTC) in New York City and the Pentagon in : the Washington, D.C. area, made real the impact of an unexpected, or no-notice, event in a metropolit...

  8. Defense.gov Special Report: Travels With Carter

    Science.gov Websites

    Kuwait during meetings with Kuwaiti emir, Sabah al-Ahmad al-Jabir al-Sabah, and Deputy Prime Minister and Defense Minister Sheikh Khalid al-Jarrah al-Sabah, Pentagon Press Secretary Navy Rear Adm. John Kirby said

  9. The Golden Section.

    ERIC Educational Resources Information Center

    Runion, Garth E.

    The Golden Section, also known as the "Golden Mean" and the "Divine Proportion," is a ratio found in art and nature that has mathematical properties. This book explores these geometric and algebraic properties in a variety of activities. Construction problems, designs using the pentagon and pentagram, and opportunities to work…

  10. UNDERSTANDING POLLUTANT DISPERSION IN AN URBAN NEIGHBORHOOD

    EPA Science Inventory

    Work has been focused on urban air quality and homeland security issues, modeling the complex airflow patterns in cities and around buildings (e.g. the World Trade Center site in Lower Manhattan, and the Pentagon building in Washington, D.C.). These experimental studies have con...

  11. 77 FR 75416 - Meeting of the Department of Defense Military Family Readiness Council (MFRC); Cancellation of...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2012-12-20

    .... ADDRESSES: Pentagon Conference Center B6. FOR FURTHER INFORMATION CONTACT: Ms. Melody McDonald or Ms. Betsy... Ms. Melody McDonald at 571-372-0880 or email [email protected] no later than 5:00 p.m...

  12. 77 FR 70740 - Meeting of the Department of Defense Military Family Readiness Council (MFRC); Cancellation of...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2012-11-27

    .... ADDRESSES: Pentagon Conference Center B6. FOR FURTHER INFORMATION CONTACT: Ms. Melody McDonald or Ms. Betsy... Ms. Melody McDonald at 571-372-0880 or email [email protected] no later than 5:00 p.m...

  13. GaN nanowires with pentagon shape cross-section by ammonia-source molecular beam epitaxy

    DOE PAGES

    Lin, Yong; Leung, Benjamin; Li, Qiming; ...

    2015-07-14

    In this study, ammonia-based molecular beam epitaxy (NH 3-MBE) was used to grow catalyst-assisted GaN nanowires on (11¯02) r-plane sapphire substrates. Dislocation free [112¯0] oriented nanowires are formed with pentagon shape cross-section, instead of the usual triangular shape facet configuration. Specifically, the cross-section is the result of the additional two nonpolar {101¯0} side facets, which appear due to a decrease in relative growth rate of the {101¯0} facets to the {101¯1} and {101¯1} facets under the growth regime in NH 3-MBE. Compared to GaN nanowires grown by Ni-catalyzed metal–organic chemical vapor deposition, the NH 3-MBE grown GaN nanowires show moremore » than an order of magnitude increase in band-edge to yellow luminescence intensity ratio, as measured by cathodoluminescence, indicating improved microstructural and optical properties.« less

  14. Supersymmetric quantum mechanics of the flux tube

    NASA Astrophysics Data System (ADS)

    Belitsky, A. V.

    2016-12-01

    The Operator Product Expansion approach to scattering amplitudes in maximally supersymmetric gauge theory operates in terms of pentagon transitions for excitations propagating on a color flux tube. These obey a set of axioms which allow one to determine them to all orders in 't Hooft coupling and confront against explicit calculations. One of the simplifying features of the formalism is the factorizability of multiparticle transitions in terms of single-particle ones. In this paper we extend an earlier consideration of a sector populated by one kind of excitations to the case of a system with fermionic as well as bosonic degrees of freedom to address the origin of the factorization. While the purely bosonic case was analyzed within an integrable noncompact open-spin chain model, the current case is solved in the framework of a supersymmetric sl (2 | 1) magnet. We find the eigenfunctions for the multiparticle system making use of the R-matrix approach. Constructing resulting pentagon transitions, we prove their factorized form. The discussion corresponds to leading order of perturbation theory.

  15. Epitaxial growth mechanisms of graphene and effects of substrates

    NASA Astrophysics Data System (ADS)

    Özçelik, V. Ongun; Cahangirov, S.; Ciraci, S.

    2012-06-01

    The growth process of single layer graphene with and without substrate is investigated using ab initio, finite temperature molecular dynamic calculations within density functional theory. An understanding of the epitaxial graphene growth mechanisms in the atomic level is provided by exploring the transient stages which occur at the growing edges of graphene. These stages are formation and collapse of large carbon rings together with the formation and healing of Stone-Wales like pentagon-heptagon defects. The activation barriers for the healing of these growth induced defects on various substrates are calculated using the climbing image nudge elastic band method and compared with that of the Stone-Wales defect. It is found that the healing of pentagon-heptagon defects occurring near the edge in the course of growth is much easier than that of Stone-Wales defect. The role of the substrate in the epitaxial growth and in the healing of defects are also investigated in detail, along with the effects of using carbon dimers as the building blocks of graphene growth.

  16. Structural rigidity in the capsid assembly of cowpea chlorotic mottle virus

    NASA Astrophysics Data System (ADS)

    Hespenheide, B. M.; Jacobs, D. J.; Thorpe, M. F.

    2004-11-01

    The cowpea chlorotic mottle virus (CCMV) has a protein cage, or capsid, which encloses its genetic material. The structure of the capsid consists of 180 copies of a single protein that self-assemble inside a cell to form a complete capsid with icosahedral symmetry. The icosahedral surface can be naturally divided into pentagonal and hexagonal faces, and the formation of either of these faces has been proposed to be the first step in the capsid assembly process. We have used the software FIRST to analyse the rigidity of pentameric and hexameric substructures of the complete capsid to explore the viability of certain capsid assembly pathways. FIRST uses the 3D pebble game to determine structural rigidity, and a brief description of this algorithm, as applied to body-bar networks, is given here. We find that the pentameric substructure, which corresponds to a pentagonal face on the icosahedral surface, provides the best structural properties for nucleating the capsid assembly process, consistent with experimental observations.

  17. 78 FR 18855 - World Trade Center Health Program Eligibility Requirements for Shanksville, Pennsylvania and...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-03-28

    ...Title I of the James Zadroga 9/11 Health and Compensation Act of 2010 amended the Public Health Service Act (PHS Act) by adding Title XXXIII, which establishes the World Trade Center (WTC) Health Program. The WTC Health Program is administered by the Director of the National Institute for Occupational Safety and Health (NIOSH), within the Centers for Disease Control and Prevention (CDC), in the Department of Health and Human Services (HHS), and provides medical monitoring and treatment to eligible firefighters and related personnel, law enforcement officers, and rescue, recovery, and cleanup workers who responded to the September 11, 2001, terrorist attacks in New York City, Shanksville, Pennsylvania, and at the Pentagon, and to eligible survivors of the New York City attacks. Section 3311(a)(2)(C) of the PHS Act requires the WTC Program Administrator (Administrator) to develop eligibility criteria for enrollment of Shanksville, Pennsylvania and Pentagon responders. This interim final rule establishes those eligibility criteria.

  18. Defects controlled wrinkling and topological design in graphene

    NASA Astrophysics Data System (ADS)

    Zhang, Teng; Li, Xiaoyan; Gao, Huajian

    2014-07-01

    Due to its atomic scale thickness, the deformation energy in a free standing graphene sheet can be easily released through out-of-plane wrinkles which, if controllable, may be used to tune the electrical and mechanical properties of graphene. Here we adopt a generalized von Karman equation for a flexible solid membrane to describe graphene wrinkling induced by a prescribed distribution of topological defects such as disclinations (heptagons or pentagons) and dislocations (heptagon-pentagon dipoles). In this framework, a given distribution of topological defects in a graphene sheet is represented as an eigenstrain field which is determined from a Poisson equation and can be conveniently implemented in finite element (FEM) simulations. Comparison with atomistic simulations indicates that the proposed model, with only three parameters (i.e., bond length, stretching modulus and bending stiffness), is capable of accurately predicting the atomic scale wrinkles near disclination/dislocation cores while also capturing the large scale graphene configurations under specific defect distributions such as those leading to a sinusoidal surface ruga2

  19. Executive Summary

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

    Thomas, James J.; Cook, Kristin A.

    2005-05-09

    Motivation Our country faces profound challenges that must be addressed in order to ensure our continued freedom and security. As the September 11, 2001, attacks on the Pentagon and World Trade Center illustrate, threats to the United States are present within our borders. On that day, after at least 20 months of planning and preparation, nineteen terrorists hijacked four airliners at three different airports in a coordinated attack. The hijackers crashed two planes into the World Trade Center’s twin towers and one plane into the Pentagon. The fourth plane, intended to attack another U.S. landmark, crashed in a field inmore » Pennsylvania. 2973 people lost their lives as a result of this attack. As the attack unfolded, government agencies and emergency response personnel had to respond in real time to situations for which policies and procedures did not exist. They were forced to assess situations and make decisions under extreme pressure, often without having critical information that would help them save additional lives. [National Commission on Terrorist Attacks, 2004]« less

  20. Theoretical investigation of the divacancies in boron nitride nanotubes: Properties and surface reactivity toward various adsorbates

    NASA Astrophysics Data System (ADS)

    Zhao, Jing-xiang; Ding, Yi-hong

    2009-07-01

    The recent study has shown that the point defects formed under electron irradiation in the boron nitride nanotubes (BNNTs) are primarily BN divacancies. In the present work, we explore the properties of BNNTs with divacancies and estimate their surface reactivity toward various adsorbates through density functional theory calculations. Divacancies in BNNTs can self-heal by spontaneously reconstructing stable structures that have two pentagons side by side with an octagon (585). The formation energies, which strongly depend on the divacancy orientation with respect to the tube axis, increase with increasing tube diameters. Compared to the reactivity of the perfect BNNT, those sites near the divacancies have a higher reactivity due to the formation of frustrated B-B and N-N bonds and the local strain induced by pentagonal and octagonal rings. The present results might be useful for deeply understanding the nature of defects in BNNTs and rendering BNNTs promising for many applications, especially in nanoelectronics.

  1. σ–π-Band Inversion in a Novel Two-Dimensional Material

    DOE PAGES

    Lopez-Bezanilla, Alejandro; Littlewood, Peter B.

    2015-07-24

    In this paper, we present a theoretical study of a new type of two-dimensional material exhibiting a pentagonal arrangement of C and Si atoms. Pentagonal SiC 2 is investigated with density functional theory-based calculations to show that the buckled nanostructure is dynamically stable, and exhibits an indirect energy band gap and an enhanced electronic dispersion with respect to the all-carbon counterpart. Computed Born effective charges exhibit a significant anisotropy for C and Si atoms that deviates substantially from their static effective charges. We establish an accurate tunability of the vertical location of the p-p-σ and p-p-π bands and show thatmore » under compressive biaxial strain the density of states decreases, and conversely for tensile biaxial strain. Finally, this coupling between the tunability of strain-mediated density of states and semiconducting properties in a monolayered structure may allow for the development of applications in semiconducting stretchable electronics.« less

  2. Spin-reorientation transitions in the Cairo pentagonal magnet Bi 4 Fe 5 O 13 F

    DOE PAGES

    Tsirlin, Alexander A.; Rousochatzakis, Ioannis; Filimonov, Dmitry; ...

    2017-09-19

    Here, we show that interlayer spins play a dual role in the Cairo pentagonal magnet Bi 4Fe 5O 13F, on one hand mediating the three-dimensional magnetic order, and on the other driving spin-reorientation transitions both within and between the planes. The corresponding sequence of magnetic orders unraveled by neutron diffraction and Mössbauer spectroscopy features two orthogonal magnetic structures described by opposite local vector chiralities, and an intermediate, partly disordered phase with nearly collinear spins. A similar collinear phase has been predicted theoretically to be stabilized by quantum fluctuations, but Bi 4Fe 5O 13F is very far from the relevant parametermore » regime. While the observed in-plane reorientation cannot be explained by any standard frustration mechanism, our ab initio band-structure calculations reveal strong single-ion anisotropy of the interlayer Fe 3+ spins that turns out to be instrumental in controlling the local vector chirality and the associated interlayer order.« less

  3. Spin-reorientation transitions in the Cairo pentagonal magnet Bi4Fe5O13F

    NASA Astrophysics Data System (ADS)

    Tsirlin, Alexander A.; Rousochatzakis, Ioannis; Filimonov, Dmitry; Batuk, Dmitry; Frontzek, Matthias; Abakumov, Artem M.

    2017-09-01

    We show that interlayer spins play a dual role in the Cairo pentagonal magnet Bi4Fe5O13F , on one hand mediating the three-dimensional magnetic order, and on the other driving spin-reorientation transitions both within and between the planes. The corresponding sequence of magnetic orders unraveled by neutron diffraction and Mössbauer spectroscopy features two orthogonal magnetic structures described by opposite local vector chiralities, and an intermediate, partly disordered phase with nearly collinear spins. A similar collinear phase has been predicted theoretically to be stabilized by quantum fluctuations, but Bi4Fe5O13F is very far from the relevant parameter regime. While the observed in-plane reorientation cannot be explained by any standard frustration mechanism, our ab initio band-structure calculations reveal strong single-ion anisotropy of the interlayer Fe3 + spins that turns out to be instrumental in controlling the local vector chirality and the associated interlayer order.

  4. Water stability of microporous coordination polymers and the adsorption of pharmaceuticals from water.

    PubMed

    Cychosz, Katie A; Matzger, Adam J

    2010-11-16

    The stability of a variety of microporous coordination polymers (MCPs) to water-containing solutions was studied using powder X-ray diffraction. It was determined that the stability of the MCP is related to the metal cluster present in the structure with trinuclear chromium clusters more stable than copper paddlewheel clusters which are more stable than basic zinc acetate clusters. Zn(2-methylimidizolate)(2) was found to be more water stable than zinc MCPs with carboxylate linkers; however, extended exposure to water led to decomposition of all zinc-based MCPs. Matériaux de l'Institut Lavoisier (MIL)-100 was also found to be completely water stable and was used to adsorb the pharmaceuticals furosemide and sulfasalazine from water with large uptakes achievable at low concentrations, indicating that the adsorption of wastewater contaminants may be a feasible application for these materials.

  5. Approaches to Identifying the Emerging Innovative Water Technology Industry in the United States.

    PubMed

    Wood, Allison R; Harten, Teresa; Gutierrez, Sally C

    2018-04-25

    Clean water is vital to sustaining our natural environment, human health, and our economy. As infrastructure continues to deteriorate and water resources become increasingly threatened, new technologies will be needed to ensure safe and sustainable water in the future. Though the US water industry accounts for approximately 1% gross domestic product and regional "clusters" for water technology exist throughout the country, this emerging industry has not been captured by recent studies. As use of the term "cluster" becomes more prevalent, regional mapping efforts have revealed international differences in definition yet showcase this industry's economic impact. In reality, institutional processes may inhibit altering industry coding to better describe water technology. Forgoing the benefits of national economic tracking, alternative data sets are available, which may support new ways of identifying these clusters. This work provides cluster definitions; summarizes current approaches to identifying industry activity using data, interviews, and literature; and sets a foundation for future research.

  6. Implications of hydrogen/halogen-bond in the stabilization of confined water and anion-water clusters by a cationic receptor

    NASA Astrophysics Data System (ADS)

    Hoque, Md. Najbul; Das, Gopal

    2016-03-01

    Anion complexation of benzene capped flexible tripodal receptor and solid state stabilization of discrete hybrid anion-water or infinite water clusters by various supramolecular interactions are reported here. The crystal structure of the receptor in protonated states shows all the three arms projected in one direction. We structurally demonstrate discrete fluoride-water cluster [F2-H2O]2- and square shaped chloride-water cluster [Cl2-(H2O)2]2- inside the cationic channel of the receptor. Structural analysis also reveals that these clusters are stabilized inside the channel through active participation of N/C/Ow‧H⋯Ow, N/C/Ow‧H⋯X- (X- = F-, Cl- and I-) H-bonds and electrostatic interactions. Moreover, C-H⋯π and π⋯π types weak intermolecular interactions appear to play crucial role in supramolecular assembly of receptor. Additionally, on treatment with hydroiodic acid (HI) L resulted zwitterionic iodide complex. Crystal structure reveals the presence of S···I halogen bonded dimer, I2···I halogen bond, 1D infinite water chain and neutral iodine molecules. It is comprehensible that ligand basal structure (benzene capped and N-bridge head in two tripodal) play crucial roles in the formation of diverse halide-water cluster. All structures were well examined by different techniques such as NMR, IR, TGA, DSC, PXRD and XRD.

  7. Formation of Exotic Networks of Water Clusters in Helium Droplets Facilitated by the Presence of Neon Atoms

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

    Douberly, Gary E.; Miller, Roger E.; Xantheas, Sotiris S.

    Water clusters are formed in helium droplets via the sequential capture of monomers. One or two neon atoms are added to each droplet prior to the addition of water. The infrared spectrum of the droplet ensemble reveals several signatures of polar, water tetramer clusters having dipole moments between 2D and 3D. Comparison with ab initio computations supports the assignment of the cluster networks to noncyclic “3+1” clusters, which are ~5.3 kcal/mol less stable than the global minimum nonpolar cyclic tetramer. The (H2O)3Ne + H2O ring insertion barrier is sufficiently large, such that evaporative helium cooling is capable of kinetically quenchingmore » the nonequilibrium tetramer system prior to its rearrangement to the lower energy cyclic species. To this end, the reported process results in the formation of exotic water cluster networks that are either higher in energy than the most stable gas-phase analogs or not even stable in the gas phase.« less

  8. Fluctuating micro-heterogeneity in water-tert-butyl alcohol mixtures and lambda-type divergence of the mean cluster size with phase transition-like multiple anomalies

    NASA Astrophysics Data System (ADS)

    Banerjee, Saikat; Furtado, Jonathan; Bagchi, Biman

    2014-05-01

    Water-tert-butyl alcohol (TBA) binary mixture exhibits a large number of thermodynamic and dynamic anomalies. These anomalies are observed at surprisingly low TBA mole fraction, with xTBA ≈ 0.03-0.07. We demonstrate here that the origin of the anomalies lies in the local structural changes that occur due to self-aggregation of TBA molecules. We observe a percolation transition of the TBA molecules at xTBA ≈ 0.05. We note that "islands" of TBA clusters form even below this mole fraction, while a large spanning cluster emerges above that mole fraction. At this percolation threshold, we observe a lambda-type divergence in the fluctuation of the size of the largest TBA cluster, reminiscent of a critical point. Alongside, the structure of water is also perturbed, albeit weakly, by the aggregation of TBA molecules. There is a monotonic decrease in the tetrahedral order parameter of water, while the dipole moment correlation shows a weak nonlinearity. Interestingly, water molecules themselves exhibit a reverse percolation transition at higher TBA concentration, xTBA ≈ 0.45, where large spanning water clusters now break-up into small clusters. This is accompanied by significant divergence of the fluctuations in the size of largest water cluster. This second transition gives rise to another set of anomalies around. Both the percolation transitions can be regarded as manifestations of Janus effect at small molecular level.

  9. Fluctuating micro-heterogeneity in water-tert-butyl alcohol mixtures and lambda-type divergence of the mean cluster size with phase transition-like multiple anomalies.

    PubMed

    Banerjee, Saikat; Furtado, Jonathan; Bagchi, Biman

    2014-05-21

    Water-tert-butyl alcohol (TBA) binary mixture exhibits a large number of thermodynamic and dynamic anomalies. These anomalies are observed at surprisingly low TBA mole fraction, with x(TBA) ≈ 0.03-0.07. We demonstrate here that the origin of the anomalies lies in the local structural changes that occur due to self-aggregation of TBA molecules. We observe a percolation transition of the TBA molecules at x(TBA) ≈ 0.05. We note that "islands" of TBA clusters form even below this mole fraction, while a large spanning cluster emerges above that mole fraction. At this percolation threshold, we observe a lambda-type divergence in the fluctuation of the size of the largest TBA cluster, reminiscent of a critical point. Alongside, the structure of water is also perturbed, albeit weakly, by the aggregation of TBA molecules. There is a monotonic decrease in the tetrahedral order parameter of water, while the dipole moment correlation shows a weak nonlinearity. Interestingly, water molecules themselves exhibit a reverse percolation transition at higher TBA concentration, x(TBA) ≈ 0.45, where large spanning water clusters now break-up into small clusters. This is accompanied by significant divergence of the fluctuations in the size of largest water cluster. This second transition gives rise to another set of anomalies around. Both the percolation transitions can be regarded as manifestations of Janus effect at small molecular level.

  10. 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

  11. Isotope exchange in reactions between D2O and size-selected ionic water clusters containing pyridine, H+ (pyridine)m(H2O)n.

    PubMed

    Ryding, Mauritz Johan; Zatula, Alexey S; Andersson, Patrik Urban; Uggerud, Einar

    2011-01-28

    Pyridine containing water clusters, H(+)(pyridine)(m)(H(2)O)(n), have been studied both experimentally by a quadrupole time-of-flight mass spectrometer and by quantum chemical calculations. In the experiments, H(+)(pyridine)(m)(H(2)O)(n) with m = 1-4 and n = 0-80 are observed. For the cluster distributions observed, there are no magic numbers, neither in the abundance spectra, nor in the evaporation spectra from size selected clusters. Experiments with size-selected clusters H(+)(pyridine)(m)(H(2)O)(n), with m = 0-3, reacting with D(2)O at a center-of-mass energy of 0.1 eV were also performed. The cross-sections for H/D isotope exchange depend mainly on the number of water molecules in the cluster and not on the number of pyridine molecules. Clusters having only one pyridine molecule undergo D(2)O/H(2)O ligand exchange, while H(+)(pyridine)(m)(H(2)O)(n), with m = 2, 3, exhibit significant H/D scrambling. These results are rationalized by quantum chemical calculations (B3LYP and MP2) for H(+)(pyridine)(1)(H(2)O)(n) and H(+)(pyridine)(2)(H(2)O)(n), with n = 1-6. In clusters containing one pyridine, the water molecules form an interconnected network of hydrogen bonds associated with the pyridinium ion via a single hydrogen bond. For clusters containing two pyridines, the two pyridine molecules are completely separated by the water molecules, with each pyridine being positioned diametrically opposite within the cluster. In agreement with experimental observations, these calculations suggest a "see-saw mechanism" for pendular proton transfer between the two pyridines in H(+)(pyridine)(2)(H(2)O)(n) clusters.

  12. Structural insights into the light-driven auto-assembly process of the water-oxidizing Mn 4CaO 5-cluster in photosystem II

    DOE PAGES

    Zhang, Miao; Bommer, Martin; Chatterjee, Ruchira; ...

    2017-07-18

    In plants, algae and cyanobacteria, Photosystem II (PSII) catalyzes the light-driven splitting of water at a protein-bound Mn 4CaO 5-cluster, the water-oxidizing complex (WOC). In the photosynthetic organisms, the light-driven formation of the WOC from dissolved metal ions is a key process because it is essential in both initial activation and continuous repair of PSII. Structural information is required for understanding of this chaperone-free metal-cluster assembly. For the first time, we obtained a structure of PSII from Thermosynechococcus elongatus without the Mn 4CaO 5-cluster. Surprisingly, cluster-removal leaves the positions of all coordinating amino acid residues and most nearby water moleculesmore » largely unaffected, resulting in a pre-organized ligand shell for kinetically competent and error-free photo-assembly of the Mn 4CaO 5-cluster. First experiments initiating (i) partial disassembly and (ii) partial re-assembly after complete depletion of the Mn4CaO5-cluster agree with a specific bi-manganese cluster, likely a di-µ-oxo bridged pair of Mn(III) ions, as an assembly intermediate.« less

  13. Structural insights into the light-driven auto-assembly process of the water-oxidizing Mn4CaO5-cluster in photosystem II.

    PubMed

    Zhang, Miao; Bommer, Martin; Chatterjee, Ruchira; Hussein, Rana; Yano, Junko; Dau, Holger; Kern, Jan; Dobbek, Holger; Zouni, Athina

    2017-07-18

    In plants, algae and cyanobacteria, Photosystem II (PSII) catalyzes the light-driven splitting of water at a protein-bound Mn 4 CaO 5 -cluster, the water-oxidizing complex (WOC). In the photosynthetic organisms, the light-driven formation of the WOC from dissolved metal ions is a key process because it is essential in both initial activation and continuous repair of PSII. Structural information is required for understanding of this chaperone-free metal-cluster assembly. For the first time, we obtained a structure of PSII from Thermosynechococcus elongatus without the Mn 4 CaO 5 -cluster. Surprisingly, cluster-removal leaves the positions of all coordinating amino acid residues and most nearby water molecules largely unaffected, resulting in a pre-organized ligand shell for kinetically competent and error-free photo-assembly of the Mn 4 CaO 5 -cluster. First experiments initiating (i) partial disassembly and (ii) partial re-assembly after complete depletion of the Mn 4 CaO 5 -cluster agree with a specific bi-manganese cluster, likely a di-µ-oxo bridged pair of Mn(III) ions, as an assembly intermediate.

  14. New Insights into the adsorption of aurocyanide ion on activated carbon surface: electron microscopy analysis and computational studies using fullerene-like models.

    PubMed

    Yin, Chun-Yang; Ng, Man-Fai; Saunders, Martin; Goh, Bee-Min; Senanayake, Gamini; Sherwood, Ashley; Hampton, Marc

    2014-07-08

    Despite decades of concerted experimental studies dedicated to providing fundamental insights into the adsorption of aurocyanide ion, Au(CN)2(-), on activated carbon (AC) surface, such a mechanism is still poorly understood and remains a contentious issue. This adsorption process is an essential unit operation for extracting gold from ores using carbon-in-pulp (CIP) technology. We hereby attempt to shed more light on the subject by employing a range of transmission electron microscopy (TEM) associated techniques. Gold-based clusters on the AC surface are observed by Z-contrast scanning TEM imaging and energy-filtered TEM element mapping and are supported by X-ray microanalysis. Density functional theory (DFT) calculations are applied to investigate this adsorption process for the first time. Fullerene-like models incorporating convex, concave, or planar structure which mimic the eclectic porous structures on the AC surface are adopted. Pentagonal, hexagonal, and heptagonal arrangements of carbon rings are duly considered in the DFT study. By determining the favored adsorption sites in water environment, a general adsorption trend of Au(CN)2(-) adsorbed on AC surface is revealed whereby concave > convex ≈ planar. The results suggest a tendency for Au(CN)2(-) ion to adsorb on the carbon sheet defects or edges rather than on the basal plane. In addition, we show that the adsorption energy of Au(CN)2(-) is approximately 5 times higher than that of OH(-) in the alkaline environment (in negative ion form), compared to only about 2 times in acidic environment (in protonated form), indicating the Au extraction process is much favored in basic condition. The overall simulation results resolve certain ambiguities about the adsorption process for earlier studies. Our findings afford crucial information which could assist in enhancing our fundamental understanding of the CIP adsorption process.

  15. What is the minimum number of water molecules required to dissolve a potassium chloride molecule?

    PubMed

    Sen, Anik; Ganguly, Bishwajit

    2010-12-01

    This work answers an unsolved question that consists of determining the least number of water molecules necessary to separate a potassium chloride molecule. The answer based on accurate quantum chemical calculations suggests that tetramers are the smallest clusters necessary to dissociate KCl molecules. The study was made with Møller-Plesset second-order perturbation theory modified with the cluster theory having single, double, and perturbative triple excitations. With this extensive study, the dissociation of KCl molecule in different water clusters was evaluated. The calculated results show that four water molecules stabilize a solvent separated K(+)/Cl(-) ion-pair in prismatic structure and with six water molecules further dissociation was observed. Attenuated total reflection infrared spectroscopy of KCl dissolved in water establishes that clusters are made of closely bound ions with a mean of five water molecules per ion-pair [K(+)(H(2)O)(5)Cl(-)]. (Max and Chapados, Appl Spectrosc 1999, 53, 1601; Max and Chapados, J Chem Phys 2001, 115, 2664.) The calculated results tend to support that five water molecules leads toward the formation of contact ion-pair. The structures, energies, and infrared spectra of KCl molecules in different water clusters are also discussed. © 2010 Wiley Periodicals, Inc.

  16. Chemical synthesis and characterization of hollow dopamine coated, pentagonal and flower shaped magnetic iron oxide nanoparticles

    NASA Astrophysics Data System (ADS)

    Riasat, Rabia; Kaynat, Sumbal

    2018-04-01

    Iron oxide nanoparticles have gained attention recently in the field of nanoscience and technology due to their unique physicochemical properties. We hereby chemically synthesized novel pentagonal flower shaped iron oxide nanoparticles by thermal decomposition of iron penta-carbonyl in a two way annealing process. Controlled oxidation by acid etching was performed for these nanoparticles. At first 13 nm core shell nanoparticles of iron oxide (Fe/Fe3O4) were synthesized at 120°C annealing temperature that act as template material. The core shell nanoparticles then converted into porous hollow core shell nanoparticles (PH Fe/ Fe3O4) in a two way annealing process of heating, first at 100°C then at 250°C and heating rate of 5°C was kept constant throughout the reaction time. X-Ray diffraction (XRD) was done for the phase confirmation of as synthesized nanoparticles. Transmission electron microscopy (TEM) and higher resolution transmission electron microscopy (HRTEM) clearly shows the flower like nanoparticles that are approx. 16 nm-18 nm in size having the 4-5 nm core of Fe and 1-2 nm of the pores in the shell while the cavity between the shell and core is about 2 nm and the shell is 4-5 nm in diameter according to the TEM micrographs. The as prepared nanoparticles were then surface functionalized by dopamine polymer to make them water dispersible. Fourier transform Infrared spectroscopy confirmed the dopamine coating on the nanoparticles and the magnetic saturation of 38 emu/g of nanoparticles was analyzed by vibrating sample magnetometer (VSM). Magnetic saturation persists in the dopamine coated nanoparticles. These nanoparticles were surface functionalized with dopamine and show dispersity in the aqueous media and can further be exploited in many nano-biotechnological applications including target specific therapeutic applications for several diseases.

  17. 32 CFR 234.8 - Preservation of property.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 32 National Defense 2 2010-07-01 2010-07-01 false Preservation of property. 234.8 Section 234.8 National Defense Department of Defense (Continued) OFFICE OF THE SECRETARY OF DEFENSE (CONTINUED) MISCELLANEOUS CONDUCT ON THE PENTAGON RESERVATION § 234.8 Preservation of property. Willfully destroying or...

  18. Strategies of Conflict in China during 1975-1976.

    ERIC Educational Resources Information Center

    Lieberthal, Kenneth

    The pamphlet reviews political conflict in Peking from spring 1975 through spring 1976. During this period three political groups existed in The People's Republic of China: radicals (populists), moderates (Western-style modernizers), and the military (Chinese equivalent of the Pentagon). Most conflict traditionally occurred between radicals and…

  19. 77 FR 3237 - Defense Science Board; Notice of Advisory Committee Meetings

    Federal Register 2010, 2011, 2012, 2013, 2014

    2012-01-23

    .... national defense posture and homeland security. DATES: February 22-23, 2012. ADDRESSES: The Pentagon. FOR... DEPARTMENT OF DEFENSE Office of the Secretary Defense Science Board; Notice of Advisory Committee Meetings AGENCY: Department of Defense. ACTION: Notice of Advisory Committee Meetings. SUMMARY: The Defense...

  20. 48 CFR 204.7005 - Assignment of order codes.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... Identification Numbers 204.7005 Assignment of order codes. (a) The Defense Logistics Agency, Acquisition Policy...-1000 Air Force: SAF/AQCI, 1060 Air Force Pentagon, Washington, DC 20330-1060 Defense Logistics Agency: Defense Logistics Agency, Acquisition Policy Branch (J-3311), John J. Kingman Road, Fort Belvoir, VA 22060...

  1. 75 FR 64713 - Privacy Act of 1974; System of Records

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-10-20

    ... viewing on the Internet at http://www.regulations.gov as they are received without change, including any... Reservation Vehicle Parking Program. System Location: Parking Management Branch, Pentagon Force Protection...: All DoD Civilians, military, and contractors holding DoD parking permits, participating in DoD...

  2. 75 FR 76430 - Privacy Act of 1974; System of Records

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-12-08

    ... DEPARTMENT OF DEFENSE Office of the Secretary [Docket ID DOD-2010-OS-0159] Privacy Act of 1974.... Park, Alternate OSD Federal Register Liaison Officer, Department of Defense. DWHS P37 * * * * * SYSTEM... Headquarters Services, Department of Defense, 1155 Defense Pentagon, Washington, DC 20301-1155.'' CATEGORIES OF...

  3. 76 FR 26712 - Privacy Act of 1974; System of Records

    Federal Register 2010, 2011, 2012, 2013, 2014

    2011-05-09

    ... Defense (DoD) Pentagon Building Pass Files (September 11, 2008, 73 FR 52840). Changes: * * * * * System... completion date, access level, previous facility pass issuances, and authenticating official.'' Authority for...) months after expiration or return to PFPA. Verification records are maintained for 3-5 years and then...

  4. 32 CFR 234.12 - Restriction on animals.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 32 National Defense 2 2014-07-01 2014-07-01 false Restriction on animals. 234.12 Section 234.12 National Defense Department of Defense (Continued) OFFICE OF THE SECRETARY OF DEFENSE (CONTINUED) MISCELLANEOUS CONDUCT ON THE PENTAGON RESERVATION § 234.12 Restriction on animals. Animals, except guide dogs...

  5. 32 CFR 234.12 - Restriction on animals.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 32 National Defense 2 2011-07-01 2011-07-01 false Restriction on animals. 234.12 Section 234.12 National Defense Department of Defense (Continued) OFFICE OF THE SECRETARY OF DEFENSE (CONTINUED) MISCELLANEOUS CONDUCT ON THE PENTAGON RESERVATION § 234.12 Restriction on animals. Animals, except guide dogs...

  6. 32 CFR 234.12 - Restriction on animals.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 32 National Defense 2 2013-07-01 2013-07-01 false Restriction on animals. 234.12 Section 234.12 National Defense Department of Defense (Continued) OFFICE OF THE SECRETARY OF DEFENSE (CONTINUED) MISCELLANEOUS CONDUCT ON THE PENTAGON RESERVATION § 234.12 Restriction on animals. Animals, except guide dogs...

  7. 32 CFR 234.12 - Restriction on animals.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 32 National Defense 2 2010-07-01 2010-07-01 false Restriction on animals. 234.12 Section 234.12 National Defense Department of Defense (Continued) OFFICE OF THE SECRETARY OF DEFENSE (CONTINUED) MISCELLANEOUS CONDUCT ON THE PENTAGON RESERVATION § 234.12 Restriction on animals. Animals, except guide dogs...

  8. 32 CFR 234.12 - Restriction on animals.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 32 National Defense 2 2012-07-01 2012-07-01 false Restriction on animals. 234.12 Section 234.12 National Defense Department of Defense (Continued) OFFICE OF THE SECRETARY OF DEFENSE (CONTINUED) MISCELLANEOUS CONDUCT ON THE PENTAGON RESERVATION § 234.12 Restriction on animals. Animals, except guide dogs...

  9. ENVIRONMENTAL ASSESSMENT OF A WASTE-TO-ENERGY PROCESS: GSA/PENTAGON CO-FIRED BOILER TESTS

    EPA Science Inventory

    Midwest Research Institute (MRI), in conjuction with the General Services Administration (GSA) and the National Center for Resource Recovery (NCRR), conducted a series of emission tests at the Virginia Heating and Refrigeration Plant (VHRP) in Arlington, Virginia (this plant prov...

  10. A Cyberworm that Knows no Boundaries

    DTIC Science & Technology

    2011-01-01

    Stack, 2009. During Iran’s so-called “Twitter revolution,” Twitter feeds off ered a constant stream of situational updates and links to photos and...20090721141526-32619.pdf Baldor, Lolita , “Pentagon Gets Cyberwar Guidelines,” Associated Press, June 22, 2011. Balkovich, Edward, email to the authors

  11. 'Secret' Shuttle payloads revealed

    NASA Astrophysics Data System (ADS)

    Powell, Joel W.

    1993-05-01

    A secret military payload carried by the orbiter Discovery launched on January 24 1985 is discussed. Secondary payloads on the military Shuttle flights are briefly reviewed. Most of the military middeck experiments were sponsored by the Space Test Program established at the Pentagon to oversee all Defense Department space research projects.

  12. Platonic Symmetry and Geometric Thinking

    ERIC Educational Resources Information Center

    Zsombor-Murray, Paul

    2007-01-01

    Cubic symmetry is used to build the other four Platonic solids and some formalism from classical geometry is introduced. Initially, the approach is via geometric construction, e.g., the "golden ratio" is necessary to construct an icosahedron with pentagonal faces. Then conventional elementary vector algebra is used to extract quantitative…

  13. 76 FR 13991 - Meeting of the Department of Defense Wage Committee

    Federal Register 2010, 2011, 2012, 2013, 2014

    2011-03-15

    ... DEPARTMENT OF DEFENSE Office of the Secretary Meeting of the Department of Defense Wage Committee... meetings of the Department of Defense Wage Committee. DATES: Tuesday, April 5, 2011, and Tuesday, April 19... FURTHER INFORMATION CONTACT: Chairman, Department of Defense Wage Committee, 4000 Defense Pentagon...

  14. ACHP | News

    Science.gov Websites

    Efforts at 9/11 Historic Sites FEMA debris specialist overlooking work at World Trade Center site - photo , terrorist attacks on the Pentagon and World Trade Center, the Advisory Council on Historic Preservation community," said Milford Wayne Donaldson, FAIA, ACHP chairman. "Yesterday, the world began to see

  15. Review of Two-Stage FEL Research at KMS Fusion.

    DTIC Science & Technology

    1983-01-21

    vi ty Research and Engineering Technical Library (3 copies) NST. Station, MS 39529 Information Office Library Branch The Pentagon Naval Explosive ...Shafer Associates, Inc. Office of Naval Research 10 Lakeside Office Park Arlington, VA 22217 Wakefield, MA 01880 Dr. Don Prosnitz Dr. T. C. Marshall

  16. 3 CFR 8410 - Proclamation 8410 of September 3, 2009. National Days of Prayer and Remembrance, 2009

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... struck the skyline of New York City, the structure of the Pentagon, and the grass of Pennsylvania. In the... world. They have left the safety of home so that our Nation might be more secure. They have endured...

  17. From the tunneling dimer to the onset of microsolvation: Infrared spectroscopy of allyl radical water aggregates in helium nanodroplets

    NASA Astrophysics Data System (ADS)

    Leicht, Daniel; Kaufmann, Matin; Pal, Nitish; Schwaab, Gerhard; Havenith, Martina

    2017-03-01

    The infrared spectrum of allyl:water clusters embedded in helium nanodroplets was recorded. Allyl radicals were produced by flash vacuum pyrolysis and trapped in helium droplets. Deuterated water was added to the doped droplets, and the infrared spectrum of the radical water aggregates was recorded in the frequency range 2570-2820 cm-1. Several absorption bands are observed and assigned to 1:1 and 1:2 allyl:D2O clusters, based on pressure dependent measurements and accompanying quantum chemical calculations. The analysis of the 1:1 cluster spectrum revealed a tunneling splitting as well as a combination band. For the 1:2 cluster, we observe a water dimer-like motif that is bound by one π-hydrogen bond to the allyl radical.

  18. Ligand-free gold atom clusters adsorbed on graphene nano sheets generated by oxidative laser fragmentation in water

    NASA Astrophysics Data System (ADS)

    Lau, Marcus; Haxhiaj, Ina; Wagener, Philipp; Intartaglia, Romuald; Brandi, Fernando; Nakamura, Junji; Barcikowski, Stephan

    2014-08-01

    Over three decades after the first synthesis of stabilized Au55-clusters many scientific questions about gold cluster properties are still unsolved and ligand-free colloidal clusters are difficult to fabricate. Here we present a novel route to produce ultra-small gold particles by using a green technique, the laser ablation and fragmentation in water, without using reductive or stabilizing agents at any step of the synthesis. For fabrication only a pulsed laser, a gold-target, pure water, sodium hydroxide and hydrogen peroxide are deployed. The particles are exemplarily hybridized to graphene supports showing that these carbon-free colloidal clusters might serve as versatile building blocks.

  19. 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.

  20. Stability of fluctuating and transient aggregates of amphiphilic solutes in aqueous binary mixtures: Studies of dimethylsulfoxide, ethanol, and tert-butyl alcohol

    NASA Astrophysics Data System (ADS)

    Banerjee, Saikat; Bagchi, Biman

    2013-10-01

    In aqueous binary mixtures, amphiphilic solutes such as dimethylsulfoxide (DMSO), ethanol, tert-butyl alcohol (TBA), etc., are known to form aggregates (or large clusters) at small to intermediate solute concentrations. These aggregates are transient in nature. Although the system remains homogeneous on macroscopic length and time scales, the microheterogeneous aggregation may profoundly affect the properties of the mixture in several distinct ways, particularly if the survival times of the aggregates are longer than density relaxation times of the binary liquid. Here we propose a theoretical scheme to quantify the lifetime and thus the stability of these microheterogeneous clusters, and apply the scheme to calculate the same for water-ethanol, water-DMSO, and water-TBA mixtures. We show that the lifetime of these clusters can range from less than a picosecond (ps) for ethanol clusters to few tens of ps for DMSO and TBA clusters. This helps explaining the absence of a strong composition dependent anomaly in water-ethanol mixtures but the presence of the same in water-DMSO and water-TBA mixtures.

  1. Spatial clustering of metal and metalloid mixtures in unregulated water sources on the Navajo Nation - Arizona, New Mexico, and Utah, USA.

    PubMed

    Hoover, Joseph H; Coker, Eric; Barney, Yolanda; Shuey, Chris; Lewis, Johnnye

    2018-08-15

    Contaminant mixtures are identified regularly in public and private drinking water supplies throughout the United States; however, the complex and often correlated nature of mixtures makes identification of relevant combinations challenging. This study employed a Bayesian clustering method to identify subgroups of water sources with similar metal and metalloid profiles. Additionally, a spatial scan statistic assessed spatial clustering of these subgroups and a human health metric was applied to investigate potential for human toxicity. These methods were applied to a dataset comprised of metal and metalloid measurements from unregulated water sources located on the Navajo Nation, in the southwest United States. Results indicated distinct subgroups of water sources with similar contaminant profiles and that some of these subgroups were spatially clustered. Several profiles had metal and metalloid concentrations that may have potential for human toxicity including arsenic, uranium, lead, manganese, and selenium. This approach may be useful for identifying mixtures in water sources, spatially evaluating the clusters, and help inform toxicological research investigating mixtures. Copyright © 2018 The Authors. Published by Elsevier B.V. All rights reserved.

  2. Conformational Properties, Spectroscopy and Structure of ISATIN-(WATER)_{n=1-3} Clusters

    NASA Astrophysics Data System (ADS)

    Singh, Milind K.; Upadhya, D. M.; Singh, Vipin B.

    2009-06-01

    The structure, stability and vibrational characteristics of Isatin-(Water)_n clusters with n=1=3 have been investigated using second order Moller-Plesset (MP2) perturbation tehory and Density Functional Theory (with B3LYP) methods employing the basis set 6-31+G(d). The vertical excitation energies for these complexes have been also computed using the time-dependent density functional theory. The three stable conformational isomers, each for Isatin-(Water)_1 and Isatin-(Water)_2 clusters were obtained. It is shown that in the most stable isomer of Isatin-(Water)_1 cluster hydrogen bond between amide hydrogen and oxygen of water is found stronger as compared to the H-bond in Indole-(Water)_1 cluster. For a particular position of complexation of water, between the carbonyl oxygen's, results an unusual increase in the dipole moment due to an electronic charge displacement from the N atom to the C atom of the neighboring carbonyl bond. This causes a large separation between the effective charges forming the dipole. The complexes involving this position of water are expected to show a small charge transfer character. The experimentally observed electronic absorption peaks are reasonably reproduced by the TD-DFT calculations and it is found that the longest wavelength absorption peak of isatin at 406 nm is significantly red shifted after addition of a water molecule.

  3. Study of lithium cation in water clusters: based on atom-bond electronegativity equalization method fused into molecular mechanics.

    PubMed

    Li, Xin; Yang, Zhong-Zhi

    2005-05-12

    We present a potential model for Li(+)-water clusters based on a combination of the atom-bond electronegativity equalization and molecular mechanics (ABEEM/MM) that is to take ABEEM charges of the cation and all atoms, bonds, and lone pairs of water molecules into the intermolecular electrostatic interaction term in molecular mechanics. The model allows point charges on cationic site and seven sites of an ABEEM-7P water molecule to fluctuate responding to the cluster geometry. The water molecules in the first sphere of Li(+) are strongly structured and there is obvious charge transfer between the cation and the water molecules; therefore, the charge constraint on the ionic cluster includes the charged constraint on the Li(+) and the first-shell water molecules and the charge neutrality constraint on each water molecule in the external hydration shells. The newly constructed potential model based on ABEEM/MM is first applied to ionic clusters and reproduces gas-phase state properties of Li(+)(H(2)O)(n) (n = 1-6 and 8) including optimized geometries, ABEEM charges, binding energies, frequencies, and so on, which are in fair agreement with those measured by available experiments and calculated by ab initio methods. Prospects and benefits introduced by this potential model are pointed out.

  4. 75 FR 15694 - Federal Advisory Committee; Department of Defense Wage Committee

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-03-30

    ... DEPARTMENT OF DEFENSE Office of the Secretary Federal Advisory Committee; Department of Defense... is hereby given that a closed meeting of the Department of Defense Wage Committee will be held on... the Chairman, Department of Defense Wage Committee, 4000 Defense Pentagon, Washington, DC 20301- 4000...

  5. 32 CFR 234.6 - Interfering with agency functions.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 32 National Defense 2 2010-07-01 2010-07-01 false Interfering with agency functions. 234.6 Section 234.6 National Defense Department of Defense (Continued) OFFICE OF THE SECRETARY OF DEFENSE (CONTINUED) MISCELLANEOUS CONDUCT ON THE PENTAGON RESERVATION § 234.6 Interfering with agency functions. The following are...

  6. 75 FR 64711 - Federal Advisory Committee; Defense Science Board

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-10-20

    ... Science Board before the meeting that is the subject of this notice. Due to internal DoD difficulties... DEPARTMENT OF DEFENSE Office of the Secretary Federal Advisory Committee; Defense Science Board... Science Board will meet in closed session on October 27-28, 2010, at the Pentagon, Arlington, VA. FOR...

  7. 76 FR 58045 - Amended Certification Regarding Eligibility To Apply for Worker Adjustment Assistance; Applied...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2011-09-19

    ... Leased Workers From Adecco Employment Services, Aerotek, Inc., CDI IT Solutions, Inc. (CDI Corporation..., Aerotek, Inc., CDI IT Solutions, D&Z Microelectronics, Pentagon Technology, Proactive Business Solution... include the Unemployment Insurance (UI) wages for on-site leased workers from CDI IT Solutions is reported...

  8. 75 FR 33792 - Privacy Act of 1974; System of Records

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-06-15

    ... instructions for submitting comments. Mail: Federal Docket Management System Office, 1160 Defense Pentagon...; System of Records AGENCY: Defense Intelligence Agency, DoD. ACTION: Notice to add a system of records. SUMMARY: The Defense Intelligence proposes to add a system of records notice to its inventory of record...

  9. 75 FR 36640 - Privacy Act of 1974; System of Records

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-06-28

    ... DEPARTMENT OF DEFENSE Office of the Secretary [Docket ID: DOD-2010-OS-0085] Privacy Act of 1974; System of Records AGENCY: Department of Defense (DoD). ACTION: Notice to alter a system of records... Liaison Officer, Department of Defense. DWHS D01 System name: Pentagon Parking/national Capital Region...

  10. Warriors to Workers

    ERIC Educational Resources Information Center

    Freifeld, Lorri

    2010-01-01

    Pentagon data reveals that more than 1.6 million military personnel have been deployed to the Middle East since the war in Afghanistan began in late 2001. But when they return home, these veterans face an extraordinary high unemployment rate. This article describes the transitional and technical training provided by two nonprofit groups (the…

  11. 32 CFR 234.10 - Weapons.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 32 National Defense 2 2012-07-01 2012-07-01 false Weapons. 234.10 Section 234.10 National Defense... PENTAGON RESERVATION § 234.10 Weapons. (a) Except as otherwise authorized under this section, the following are prohibited: (1) Possessing a weapon. (2) Carrying a weapon. (3) Using a weapon. (b) This section...

  12. 32 CFR 234.10 - Weapons.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 32 National Defense 2 2013-07-01 2013-07-01 false Weapons. 234.10 Section 234.10 National Defense... PENTAGON RESERVATION § 234.10 Weapons. (a) Except as otherwise authorized under this section, the following are prohibited: (1) Possessing a weapon. (2) Carrying a weapon. (3) Using a weapon. (b) This section...

  13. 32 CFR 234.10 - Weapons.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 32 National Defense 2 2010-07-01 2010-07-01 false Weapons. 234.10 Section 234.10 National Defense... PENTAGON RESERVATION § 234.10 Weapons. (a) Except as otherwise authorized under this section, the following are prohibited: (1) Possessing a weapon. (2) Carrying a weapon. (3) Using a weapon. (b) This section...

  14. 32 CFR 234.10 - Weapons.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 32 National Defense 2 2014-07-01 2014-07-01 false Weapons. 234.10 Section 234.10 National Defense... PENTAGON RESERVATION § 234.10 Weapons. (a) Except as otherwise authorized under this section, the following are prohibited: (1) Possessing a weapon. (2) Carrying a weapon. (3) Using a weapon. (b) This section...

  15. 32 CFR 234.10 - Weapons.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 32 National Defense 2 2011-07-01 2011-07-01 false Weapons. 234.10 Section 234.10 National Defense... PENTAGON RESERVATION § 234.10 Weapons. (a) Except as otherwise authorized under this section, the following are prohibited: (1) Possessing a weapon. (2) Carrying a weapon. (3) Using a weapon. (b) This section...

  16. 32 CFR 234.16 - Gambling.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 32 National Defense 2 2011-07-01 2011-07-01 false Gambling. 234.16 Section 234.16 National Defense Department of Defense (Continued) OFFICE OF THE SECRETARY OF DEFENSE (CONTINUED) MISCELLANEOUS CONDUCT ON THE PENTAGON RESERVATION § 234.16 Gambling. Gambling in any form, or the operation of gambling devices, is...

  17. 76 FR 22616 - Privacy Act of 1974; Implementation

    Federal Register 2010, 2011, 2012, 2013, 2014

    2011-04-22

    ... proposed rule is unnecessary. DATES: The rule will be effective on July 1, 2011 unless comments are... submitting comments. Mail: Federal Docket Management System Office, Room 3C843, 1160 Defense Pentagon... for a direct final rule because it involves nonsubstantive changes dealing with DoD's management of...

  18. 76 FR 22807 - Privacy Act of 1974; Implementation

    Federal Register 2010, 2011, 2012, 2013, 2014

    2011-04-25

    ... proposed rule is unnecessary. DATES: The rule will be effective on July 5, 2011 unless comments are... submitting comments. Mail: Federal Docket Management System Office, Room 3C843, 1160 Defense Pentagon... for a direct final rule because it involves nonsubstantive changes dealing with DoD's management of...

  19. 48 CFR 209.104-1 - General standards.

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... subsidiary; and (2) Has been determined by the Secretary of State under 50 U.S.C. App. 2405(j)(1)(A) to be a... country, through agency channels, to: Deputy Director, Defense Procurement (Contract Policy and International Contracting, OUSD(AT&L)DPAP(CPIC)), 3060 Defense Pentagon, Washington, DC 20301-3060. (ii...

  20. 48 CFR 209.104-1 - General standards.

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... subsidiary; and (2) Has been determined by the Secretary of State under 50 U.S.C. App. 2405(j)(1)(A) to be a... country, through agency channels, to: Deputy Director, Defense Procurement (Contract Policy and International Contracting, OUSD(AT&L)DPAP(CPIC)), 3060 Defense Pentagon, Washington, DC 20301-3060. (ii...

  1. 48 CFR 209.104-1 - General standards.

    Code of Federal Regulations, 2012 CFR

    2012-10-01

    ... subsidiary; and (2) Has been determined by the Secretary of State under 50 U.S.C. App. 2405(j)(1)(A) to be a... country, through agency channels, to: Deputy Director, Defense Procurement (Contract Policy and International Contracting, OUSD(AT&L)DPAP(CPIC)), 3060 Defense Pentagon, Washington, DC 20301-3060. (ii...

  2. 76 FR 41219 - Reserve Forces Policy Board (RFPB); Cancellation of Meeting

    Federal Register 2010, 2011, 2012, 2013, 2014

    2011-07-13

    ... DEPARTMENT OF DEFENSE Office of the Secretary Reserve Forces Policy Board (RFPB); Cancellation of Meeting AGENCY: Department of Defense; Office of the Secretary of Defense Reserve Forces Policy Board... address is Reserve Forces Policy Board, 7300 Defense Pentagon, Washington, DC 20301-7300. Web site: http...

  3. 32 CFR 234.16 - Gambling.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 32 National Defense 2 2010-07-01 2010-07-01 false Gambling. 234.16 Section 234.16 National Defense Department of Defense (Continued) OFFICE OF THE SECRETARY OF DEFENSE (CONTINUED) MISCELLANEOUS CONDUCT ON THE PENTAGON RESERVATION § 234.16 Gambling. Gambling in any form, or the operation of gambling devices, is...

  4. 32 CFR 234.16 - Gambling.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 32 National Defense 2 2013-07-01 2013-07-01 false Gambling. 234.16 Section 234.16 National Defense Department of Defense (Continued) OFFICE OF THE SECRETARY OF DEFENSE (CONTINUED) MISCELLANEOUS CONDUCT ON THE PENTAGON RESERVATION § 234.16 Gambling. Gambling in any form, or the operation of gambling devices, is...

  5. 32 CFR 234.16 - Gambling.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 32 National Defense 2 2014-07-01 2014-07-01 false Gambling. 234.16 Section 234.16 National Defense Department of Defense (Continued) OFFICE OF THE SECRETARY OF DEFENSE (CONTINUED) MISCELLANEOUS CONDUCT ON THE PENTAGON RESERVATION § 234.16 Gambling. Gambling in any form, or the operation of gambling devices, is...

  6. 32 CFR 234.16 - Gambling.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 32 National Defense 2 2012-07-01 2012-07-01 false Gambling. 234.16 Section 234.16 National Defense Department of Defense (Continued) OFFICE OF THE SECRETARY OF DEFENSE (CONTINUED) MISCELLANEOUS CONDUCT ON THE PENTAGON RESERVATION § 234.16 Gambling. Gambling in any form, or the operation of gambling devices, is...

  7. 77 FR 19005 - Defense Business Board (DBB); Notice of Meeting

    Federal Register 2010, 2011, 2012, 2013, 2014

    2012-03-29

    ... DEPARTMENT OF DEFENSE Office of the Secretary Defense Business Board (DBB); Notice of Meeting... committee meeting of the Defense Business Board (DBB). DATES: The public meeting of the Defense Business... Ferguson, Defense Business Board, 1155 Defense Pentagon, Room 5B1088A, Washington, DC 20301-1155, Phyllis...

  8. 75 FR 34987 - Federal Advisory Committee; Defense Business Board (DBB)

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-06-21

    ... DEPARTMENT OF DEFENSE Office of the Secretary Federal Advisory Committee; Defense Business Board... that the Defense Business Board (hereafter, ``DBB'' or ``Board'') will meet on July 22, 2010, at the... Business Board, 1155 Defense Pentagon, Room 5B-1088A, Washington, DC 20301-1155, [email protected

  9. U.S. Department of Defense Official Website

    Science.gov Websites

    Us PRESIDENTIAL PROCLAMATION As we celebrate National African American History Month, we recognize * Radiologist Started as Tuskegee Airman * Hospital Celebrates Black History Month * Tuskegee Airman Visits Leave Strong Legacy . Chief makes history, home at 433rd AW . King Honored at Pentagon Breakfast Photo

  10. Beating Swords into . . . Chips?

    ERIC Educational Resources Information Center

    Marshall, Eliot

    1991-01-01

    Discussed are the efforts of the Pentagon to help U.S. companies remain competitive in high-tech civilian markets. The tug-of-war for these companies between Congress, which has come to view them as a vehicle for pork-barrel funding, and the administration, which is trying to rein them in, is described. (KR)

  11. 78 FR 20096 - Meeting of the Secretary of the Navy Advisory Panel; Cancellation

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-04-03

    ... DEPARTMENT OF DEFENSE Department of the Navy Meeting of the Secretary of the Navy Advisory Panel... the Navy announces the cancellation of the Secretary of the Navy Advisory Panel's partially closed... Under Secretary of the Navy (Plans, Policy, Oversight & Integration), 1000 Navy Pentagon, Washington, DC...

  12. 78 FR 18967 - Meeting of the Secretary of the Navy Advisory Panel

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-03-28

    ... DEPARTMENT OF DEFENSE Department of the Navy Meeting of the Secretary of the Navy Advisory Panel... Under Secretary of the Navy (Plans, Policy, Oversight & Integration), 1000 Navy Pentagon, Washington, DC..., the Secretary of the Navy has determined in writing that the public interest requires that all...

  13. 32 CFR 108.4 - Policy.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... (Health Affairs/TMA FHP&RP), 1200 Defense Pentagon, Room 3E1073, Washington, DC 20301-1200. (ii) DoD...://www.dtic.mil/whs/directives/corres/pdf/302041p.pdf. (h) Emergency Health Care. The Secretaries of the Military Departments and the USD(P&R) may designate emergency patients as eligible for emergency health...

  14. 32 CFR 108.4 - Policy.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... (Health Affairs/TMA FHP&RP), 1200 Defense Pentagon, Room 3E1073, Washington, DC 20301-1200. (ii) DoD...://www.dtic.mil/whs/directives/corres/pdf/302041p.pdf. (h) Emergency Health Care. The Secretaries of the Military Departments and the USD(P&R) may designate emergency patients as eligible for emergency health...

  15. 32 CFR 108.4 - Policy.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... (Health Affairs/TMA FHP&RP), 1200 Defense Pentagon, Room 3E1073, Washington, DC 20301-1200. (ii) DoD...://www.dtic.mil/whs/directives/corres/pdf/302041p.pdf. (h) Emergency Health Care. The Secretaries of the Military Departments and the USD(P&R) may designate emergency patients as eligible for emergency health...

  16. The Pentagonal E-Portfolio Model for Selecting, Adopting, Building, and Implementing an E-Portfolio

    ERIC Educational Resources Information Center

    Buzzetto-More, Nicole; Alade, Ayodele

    2008-01-01

    Electronic portfolios are a student-centered outcomes-based assessment regime involving learners in the gathering, selection, and organization of artifacts synthesized into a compilation purposed to demonstrate knowledge, skills, and/or achievements supported by reflections that articulate the relevance, credibility, and meaning of the artifacts…

  17. 75 FR 42720 - Privacy Act of 1974; System of Records

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-07-22

    ... identifiers or contact information. FOR FURTHER INFORMATION CONTACT: Mr. Charles J. Shedrick, 703-696-6488. SUPPLEMENTARY INFORMATION: The Department of the Air Force systems of records notices subject to the Privacy Act... Warfighting Integration and Chief Information officer, ATTN: SAF/XCPPI, 1800 Air Force Pentagon, Washington...

  18. The Dilemma of Covert Action

    DTIC Science & Technology

    1989-04-20

    Pentagon in any way.14 23 To the outside world, Duncan would retire from the Army and set up a "private" consulting firm, which he would call Business ... Security International, known simply as BSI. It would claim to specialize in assisting domestic firms seeking security for overseas operations. In

  19. 75 FR 29728 - Privacy Act of 1974; System of Records

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-05-27

    ... personal identifiers or contact information. FOR FURTHER INFORMATION CONTACT: Mrs. Cindy Allard at (703... Headquarters Services, 1155 Defense Pentagon, Washington, DC 20301-1155. The Office of the Secretary of Defense... Assistant Secretary of Defense, PAE (February 22, 1993; 58 FR 10227). Reason: Based on review of DPAE 02...

  20. 77 FR 11494 - Proposed Collection; Comment Request

    Federal Register 2010, 2011, 2012, 2013, 2014

    2012-02-27

    ... Defense Pentagon, Washington, DC 20301-4000 or call (703) 588-0877. Title, Associated Form, and OMB... Certified to Have Performed Active Duty with the Armed Forces of the United States, DD Form 2168, OMB... the United States by certain groups shall be considered Active Duty service, and (2) to award members...

  1. Quadratic Expressions by Means of "Summing All the Matchsticks"

    ERIC Educational Resources Information Center

    Gierdien, M. Faaiz

    2012-01-01

    This note presents demonstrations of quadratic expressions that come about when particular problems are posed with respect to matchsticks that form regular triangles, squares, pentagons and so on. Usually when such "matchstick" problems are used as ways to foster algebraic thinking, the expressions for the number of matchstick quantities are…

  2. A Commonsense Approach to Intelligence, Surveillance, and Reconnaissance Operations

    DTIC Science & Technology

    2016-09-01

    effectively.  Notes 1. Gordon Lubold, “Pentagon to Sharply Expand U.S. Drone Flights over Next Four Years,” Wall Street Journal, 16 August 2015, http...white paper, 2015. 14. Carl Rhodes, Jeff Hagen, and Mark Westergren, A Strategies-to-Tasks Framework for Planning and Executing Intelligence

  3. 76 FR 18190 - Meeting of a Federal Advisory Committee

    Federal Register 2010, 2011, 2012, 2013, 2014

    2011-04-01

    ... advisory committee meeting of the Defense Business Board (DBB) (hereafter referred to as ``the Board''). DATES: The public meeting of the Defense Business Board will be held on Thursday, April 21, 2011. The... INFORMATION CONTACT: Ms. Debora Duffy, Defense Business Board, 1155 Defense Pentagon, Room 5B1088A, Washington...

  4. 75 FR 11137 - Federal Advisory Committee; Department of Defense Wage Committee; Meeting

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-03-10

    ... Wage Committee; Meeting AGENCY: Department of Defense (DoD). ACTION: Notice of closed meeting. SUMMARY... is hereby given that the Department of Defense Wage Committee will meet on April 6, 2010. The meeting... the Chairman, Department of Defense Wage Committee, 4000 Defense Pentagon, Washington, DC 20301- 4000...

  5. 76 FR 64901 - Department of Defense Wage Committee; Notice of Closed Meetings

    Federal Register 2010, 2011, 2012, 2013, 2014

    2011-10-19

    ... DEPARTMENT OF DEFENSE Office of the Secretary Department of Defense Wage Committee; Notice of... hereby given that closed meeting of the Department of Defense Wage Committee will be held. DATES: Tuesday... writing to the Chairman, Department of Defense Wage Committee, 4000 Defense Pentagon, Washington, DC 20301...

  6. 76 FR 64902 - Department of Defense Wage Committee; Notice of Closed Meetings

    Federal Register 2010, 2011, 2012, 2013, 2014

    2011-10-19

    ... DEPARTMENT OF DEFENSE Office of the Secretary Department of Defense Wage Committee; Notice of... hereby given that closed meeting of the Department of Defense Wage Committee will be held. DATES: Tuesday... writing to the Chairman, Department of Defense Wage Committee, 4000 Defense Pentagon, Washington, DC 20301...

  7. 77 FR 33445 - Department of Defense Wage Committee; Notice of Closed Meetings

    Federal Register 2010, 2011, 2012, 2013, 2014

    2012-06-06

    ... DEPARTMENT OF DEFENSE Office of the Secretary Department of Defense Wage Committee; Notice of... hereby given that a closed meeting of the Department of Defense Wage Committee will be held. DATES... by writing to the Chairman, Department of Defense Wage Committee, 4000 Defense Pentagon, Washington...

  8. 77 FR 43575 - Department of Defense Wage Committee; Notice of Closed Meetings

    Federal Register 2010, 2011, 2012, 2013, 2014

    2012-07-25

    ... DEPARTMENT OF DEFENSE Office of the Secretary Department of Defense Wage Committee; Notice of... hereby given that closed meeting of the Department of Defense Wage Committee will be held. DATES: Tuesday... writing to the Chairman, Department of Defense Wage Committee, 4000 Defense Pentagon, Washington, DC 20301...

  9. Geometry in Nature: Patterns. Environmental Module for Use in a Mathematics Laboratory Setting.

    ERIC Educational Resources Information Center

    Trojan, Arthur; And Others

    This module, designed to help students find and identify various geometric shapes and solids, contains 26 worksheets. Topics covered by these worksheets include: identification and grouping of objects with particular patterns, work with pentagons, hexagons, spirals, and symmetry. Teaching suggestions are included. (MK)

  10. Rushing to Failure Impacts of a Gender-Neutral Military on Combat Effectiveness

    DTIC Science & Technology

    2016-02-16

    interview by the author, 24 August 2015. 25 36 Lolita C. Baldor, “Marine general predicts Pentagon vows to maintain equal standards for men and...www.marinecorpstimes.com/story/military/2015/12/20/marine-recruiters-dont-expect- sharp-rise-female-accessions/77382086/. Baldor, Lolita C

  11. Structures and Spectroscopic Properties of F-(H2O) n with n = 1-10 Clusters from a Global Search Based On Density Functional Theory.

    PubMed

    Shi, Ruili; Wang, Pengju; Tang, Lingli; Huang, Xiaoming; Chen, Yonggang; Su, Yan; Zhao, Jijun

    2018-04-05

    Using a genetic algorithm incorporated in density functional theory, we explore the ground state structures of fluoride anion-water clusters F - (H 2 O) n with n = 1-10. The F - (H 2 O) n clusters prefer structures in which the F - anion remains at the surface of the structure and coordinates with four water molecules, as the F - (H 2 O) n clusters have strong F - -H 2 O interactions as well as strong hydrogen bonds between H 2 O molecules. The strong interaction between the F - anion and adjacent H 2 O molecule leads to a longer O-H distance in the adjacent molecule than in an individual water molecule. The simulated infrared (IR) spectra of the F - (H 2 O) 1-5 clusters obtained via second-order vibrational perturbation theory (VPT2) and including anharmonic effects reproduce the experimental results quite well. The strong interaction between the F - anion and water molecules results in a large redshift (600-2300 cm -1 ) of the adjacent O-H stretching mode. Natural bond orbital (NBO) analysis of the lowest-energy structures of the F - (H 2 O) 1-10 clusters illustrates that charge transfer from the lone pair electron orbital of F - to the antibonding orbital of the adjacent O-H is mainly responsible for the strong interaction between the F - anion and water molecules, which leads to distinctly different geometric and vibrational properties compared with neutral water clusters.

  12. 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.

  13. Summer phytoplankton pigments and community composition related to water mass properties in the Gulf of Gabes

    NASA Astrophysics Data System (ADS)

    Bel Hassen, M.; Drira, Z.; Hamza, A.; Ayadi, H.; Akrout, F.; Issaoui, H.

    2008-05-01

    Variations in phytoplankton pigments and community composition were examined in the Gulf of Gabes in relationship to water mass properties, characterised by the influence of the Modified Atlantic Water and by the thermal stratification. Data were collected on board the R/V Hannibal during July 2005. Distinct water masses were identified using cluster analysis of temperature-salinity ( T- S) characteristics. Three major clusters appeared based on the combined effects of temperature and salinity. The first cluster was identified as the cool and less salty bottom Modified Atlantic Water (MAW). The warmer and saltier Mediterranean Mixed Water (MMW) represented the second cluster. The third cluster was the Transition Water (TW) separating the two previous clusters. The pigment and taxonomic composition of these water masses were examined. Chlorophyll a was rather low (<200 ng l -1). Chlorophyll b was generally the most abundant accessory pigment and fucoxanthin dominated the accessory pigments in the MAW. Proportions of chlorophyll a associated with different phytoplankton classes were estimated using CHEMTAX software, and did not present significant variations among water groups. The results pointed out variations in the relative contribution of each phytoplankton taxa in each station group. Chlorophytes and prasinophytes accounted for 65% of chlorophyll a in the MMW. Diatoms and chlorophytes were relatively abundant in the MAW contributing to almost 63% of chlorophyll a. An unstructured community, slightly dominated by prasinophytes, chlorophytes and cryptophytes, characterised the TW. Different trophic statuses were observed in these water masses, the MMW and the MAW being characterised by mesotrophy, while an oligotrophy was observed in the TW. Nutrient availability, particularly the P-limitation supported by the summer stratification, as revealed by the high N:P ratio (greater than 20), seems to enhance the development of small-sized phytoplankton, thereby supporting the regenerated production.

  14. Water cluster fragmentation probed by pickup experiments

    NASA Astrophysics Data System (ADS)

    Huang, Chuanfu; Kresin, Vitaly V.; Pysanenko, Andriy; Fárník, Michal

    2016-09-01

    Electron ionization is a common tool for the mass spectrometry of atomic and molecular clusters. Any cluster can be ionized efficiently by sufficiently energetic electrons, but concomitant fragmentation can seriously obstruct the goal of size-resolved detection. We present a new general method to assess the original neutral population of the cluster beam. Clusters undergo a sticking collision with a molecule from a crossed beam, and the velocities of neat and doped cluster ion peaks are measured and compared. By making use of longitudinal momentum conservation, one can reconstruct the sizes of the neutral precursors. Here this method is applied to H2O and D2O clusters in the detected ion size range of 3-10. It is found that water clusters do fragment significantly upon electron impact: the deduced neutral precursor size is ˜3-5 times larger than the observed cluster ions. This conclusion agrees with beam size characterization by another experimental technique: photoionization after Na-doping. Abundant post-ionization fragmentation of water clusters must therefore be an important factor in the interpretation of experimental data; interestingly, there is at present no detailed microscopic understanding of the underlying fragmentation dynamics.

  15. Structural insights into the light-driven auto-assembly process of the water-oxidizing Mn4CaO5-cluster in photosystem II

    PubMed Central

    Zhang, Miao; Bommer, Martin; Chatterjee, Ruchira; Hussein, Rana; Yano, Junko; Dau, Holger; Kern, Jan; Dobbek, Holger; Zouni, Athina

    2017-01-01

    In plants, algae and cyanobacteria, Photosystem II (PSII) catalyzes the light-driven splitting of water at a protein-bound Mn4CaO5-cluster, the water-oxidizing complex (WOC). In the photosynthetic organisms, the light-driven formation of the WOC from dissolved metal ions is a key process because it is essential in both initial activation and continuous repair of PSII. Structural information is required for understanding of this chaperone-free metal-cluster assembly. For the first time, we obtained a structure of PSII from Thermosynechococcus elongatus without the Mn4CaO5-cluster. Surprisingly, cluster-removal leaves the positions of all coordinating amino acid residues and most nearby water molecules largely unaffected, resulting in a pre-organized ligand shell for kinetically competent and error-free photo-assembly of the Mn4CaO5-cluster. First experiments initiating (i) partial disassembly and (ii) partial re-assembly after complete depletion of the Mn4CaO5-cluster agree with a specific bi-manganese cluster, likely a di-µ-oxo bridged pair of Mn(III) ions, as an assembly intermediate. DOI: http://dx.doi.org/10.7554/eLife.26933.001 PMID:28718766

  16. Water Quality Evaluation of the Yellow River Basin Based on Gray Clustering Method

    NASA Astrophysics Data System (ADS)

    Fu, X. Q.; Zou, Z. H.

    2018-03-01

    Evaluating the water quality of 12 monitoring sections in the Yellow River Basin comprehensively by grey clustering method based on the water quality monitoring data from the Ministry of environmental protection of China in May 2016 and the environmental quality standard of surface water. The results can reflect the water quality of the Yellow River Basin objectively. Furthermore, the evaluation results are basically the same when compared with the fuzzy comprehensive evaluation method. The results also show that the overall water quality of the Yellow River Basin is good and coincident with the actual situation of the Yellow River basin. Overall, gray clustering method for water quality evaluation is reasonable and feasible and it is also convenient to calculate.

  17. April 27 2015 Water Cluster Leaders Meeting Report

    EPA Science Inventory

    The U.S. Environmental Protection Agency (EPA) partnered with the Water Economy Network (WEN) to host a Water Technology Innovation Cluster Leaders Meeting on April 27, 2015, in Pittsburgh, Pennsylvania. Approximately 75 individuals attended. The meeting was organized to bring to...

  18. From linking of metal-oxide building blocks in a dynamic library to giant clusters with unique properties and towards adaptive chemistry.

    PubMed

    Müller, Achim; Gouzerh, Pierre

    2012-11-21

    Following Nature's lessons, today chemists can cross the boundary of the small molecule world to construct multifunctional and highly complex molecular nano-objects up to protein size and even cell-like nanosystems showing responsive sensing. Impressive examples emerge from studies of the solutions of some oxoanions of the early transition metals especially under reducing conditions which enable the controlled linking of metal-oxide building blocks. The latter are available from constitutional dynamic libraries, thus providing the option to generate multifunctional unique nanoscale molecular systems with exquisite architectures, which even opens the way towards adaptive and evolutive (Darwinian) chemistry. The present review presents the first comprehensive report of current knowledge (including synthesis aspects not discussed before) regarding the related giant metal-oxide clusters mainly of the type {Mo(57)M'(6)} (M' = Fe(III), V(IV)) (torus structure), {M(72)M'(30)} (M = Mo, M' = V(IV), Cr(III), Fe(III), Mo(V)), {M(72)Mo(60)} (M = Mo, W) (Keplerates), {Mo(154)}, {Mo(176)}, {Mo(248)} ("big wheels"), and {Mo(368)} ("blue lemon") - all having the important transferable pentagonal {(M)M(5)} groups in common. These discoveries expanded the frontiers of inorganic chemistry to the mesoscopic world, while there is probably no collection of discrete inorganic compounds which offers such a versatile chemistry and the option to study new phenomena of interdisciplinary interest. The variety of different properties of the sphere- and wheel-type metal-oxide-based clusters can directly be related to their unique architectures: The spherical Keplerate-type capsules having 20 crown-ether-type pores and tunable internal functionalities allow the investigation of confined matter as well as that of sphere-surface-supramolecular and encapsulation chemistry - including related new aspects of the biologically important hydrophobic effects - but also of nanoscale ion transport and separation. The wheel-type molybdenum-oxide clusters exhibiting complex landscapes do not only have well-defined reaction sites but also show unprecedented adaptability regarding the integration of various kinds of matter. Applications in different fields, e.g. in materials science and catalysis including those in small spaces, investigated by several groups, are discussed while possible directions for future work are outlined.

  19. Hydrogen bonding in water clusters and their ionized counterparts.

    PubMed

    Neela, Y Indra; Mahadevi, A Subha; Sastry, G Narahari

    2010-12-30

    Ab initio and DFT computations were carried out on four distinct hydrogen-bonded arrangements of water clusters (H(2)O)(n), n = 2-20, represented as W1D, W2D, W2DH, and W3D. The variation in the strength of hydrogen bond as a function of the chain length is studied. In all the four cases, there is a substantial cooperative interaction, albeit in different degrees. The effect of basis set superposition error (BSSE) on the complexation energy of water clusters has been analyzed. Atoms in molecules (AIM) analysis performed to evaluate the nature of the hydrogen bonding shows a high correlation between hydrogen bond strength and the trends in complexation energy. Solvated water clusters exhibit lower complexation energies compared to corresponding gas-phase geometries on PCM (polarized continuum model) optimization. The feasibility of stripping an electron or addition of an electron increases dramatically as the cluster size increases. Although W3D caged structures are stable for neutral clusters, the helical W2DH arrangement appeared to be an optimal choice for its ionized counterparts.

  20. Vibrational Spectroscopy of BENZENE-(WATER)_N Clusters with N=6,7

    NASA Astrophysics Data System (ADS)

    Tabor, Daniel P.; Sibert, Edwin; Kusaka, Ryoji; Walsh, Patrick S.; Zwier, Timothy S.

    2015-06-01

    The investigation of benzene-water clusters (Bz-(H_2O)_n) provides insight into the relative importance π-hydrogen bond interactions in cluster formation. Taking advantage of the higher resolution of current IR sources, isomer-specific resonant ion-dip infrared (RIDIR) spectra were recorded in the OH stretch region (3000-3750 cm-1). A local mode Hamiltonian for describing the OH stretch vibrations of water clusters is applied to Bz-(H_2O)_6 and Bz-(H_2O)_7 and compared with the RIDIR spectra. These clusters are the smallest water clusters in which three-dimensional H-bonded networks containing three-coordinate water molecules begin to be formed, and are therefore particularly susceptible to re-ordering or re-shaping in response to the presence of a benzene molecule. The spectrum of Bz-(H_2O)_6 is assigned to an inverted book structure while the major conformer of Bz-(H_2O)_7 is assigned to an S_4-derived inserted cubic structure in which the benzene occupies one corner of the cube. The local mode model is used to extract monomer Hamiltonians for individual water molecules, including stretch-bend Fermi resonance and intra-monomer couplings. The monomer Hamiltonians divide into sub-groups based on their local H-bonding architecture (DA, DDA, DAA) and the nature of their interaction with benzene.

  1. Comparison of nano-sized Mn oxides with the Mn cluster of photosystem II as catalysts for water oxidation.

    PubMed

    Najafpour, Mohammad Mahdi; Ghobadi, Mohadeseh Zarei; Haghighi, Behzad; Tomo, Tatsuya; Shen, Jian-Ren; Allakhverdiev, Suleyman I

    2015-02-01

    "Back to Nature" is a promising way to solve the problems that we face today, such as air pollution and shortage of energy supply based on conventional fossil fuels. A Mn cluster inside photosystem II catalyzes light-induced water-splitting leading to the generation of protons, electrons and oxygen in photosynthetic organisms, and has been considered as a good model for the synthesis of new artificial water-oxidizing catalysts. Herein, we surveyed the structural and functional details of this cluster and its surrounding environment. Then, we review the mechanistic findings concerning the cluster and compare this biological catalyst with nano-sized Mn oxides, which are among the best artificial Mn-based water-oxidizing catalysts. Copyright © 2014 Elsevier B.V. All rights reserved.

  2. Theoretical studies of large water clusters: (H2O)28, (H2O)29, (H2O)30, and (H2O)31 hexakaidecahedral structures

    NASA Astrophysics Data System (ADS)

    Khan, Arshad

    1997-04-01

    The 28, 29, 30, and 31 mer hexakaidecahedral water clusters were studied by applying the intermediate neglect of differential overlap self-consistent field restricted Hartree-Fock method (INDO SCF RHF) after parametrization for H and O atoms. The most stable 29 and 30 mer clusters have one and two water molecules, respectively within the cavity of the distorted hexakaidecahedral cage with stabilization energy/monomer values of around 10.9 and 11.0 kcal, respectively. The 31 mer cluster with three water molecules within the cavity is less stable than the isomer with two molecules within the cavity and the third one bonded outside of the cage by around 3 kcal/mol.

  3. Theoretical study on microhydration of SeO42-: On the number of water molecules necessary to stabilize the dianion

    NASA Astrophysics Data System (ADS)

    Pathak, Arup Kumar

    2012-01-01

    Microhydration of SeO42-·nH2O (n = 1-5) clusters are reported at B3LYP/Aug-cc-pvtz level of theory. Lower size hydrated clusters are stabilized by only double-hydrogen-bonding arrangements and the most stable conformer for higher size cluster (n > 3) contains a cyclic water ring. It is observed that at least one water molecule is necessary to stabilize the dianion in the gas phase against spontaneous electron loss. The microscopic theory based expression provides a route to predict the instability of bare SeO42- and to obtain the VDE for a wide range of cluster sizes including the bulk from the knowledge of the same for a few stable hydrated clusters.

  4. Electron scattering in large water clusters from photoelectron imaging with high harmonic radiation.

    PubMed

    Gartmann, Thomas E; Hartweg, Sebastian; Ban, Loren; Chasovskikh, Egor; Yoder, Bruce L; Signorell, Ruth

    2018-06-06

    Low-energy electron scattering in water clusters (H2O)n with average cluster sizes of n < 700 is investigated by angle-resolved photoelectron spectroscopy using high harmonic radiation at photon energies of 14.0, 20.3, and 26.5 eV for ionization from the three outermost valence orbitals. The measurements probe the evolution of the photoelectron anisotropy parameter β as a function of cluster size. A remarkably steep decrease of β with increasing cluster size is observed, which for the largest clusters reaches liquid bulk values. Detailed electron scattering calculations reveal that neither gas nor condensed phase scattering can explain the cluster data. Qualitative agreement between experiment and simulations is obtained with scattering calculations that treat cluster scattering as an intermediate case between gas and condensed phase scattering.

  5. Always Wanted to Hack the Pentagon? DoD Says Bring It

    Science.gov Websites

    test and find vulnerabilities in the department's applications, websites and networks, he added Resolve/Foal Eagle 2010, a joint U.S. and South Korean command-post exercise with computer-based command-post exercise with computer-based simulations and field exercises. Cook said other networks

  6. Defense.gov Special Report: Travels with Hagel - May 2013

    Science.gov Websites

    Singapore Flag of Belgium May 2013 News Stories Secretary Describes Post-ISAF Afghanistan Mission The United NATO defense ministers, Pentagon Press Secretary George Little said. Story NATO Ministers Set Post-2014 Afghanistan, Cyber, Libya Too Early for Post-2014 NATO Troop Numbers, Dunford Says Hagel Arrives in Brussels

  7. Air Force Research Laboratory Preparation for Year 2000.

    DTIC Science & Technology

    1998-10-05

    Air Force Research Laboratory , Phillips Research Site , Kirkland Air Force Base, New...Pentagon, Washington, D.C. 20301-1900. The identity of each writer and caller is fully protected. Acronym AFRL Air Force Research Laboratory INSPECTOR...completion of the implementation phase was May 31, 1999. Air Force Research Laboratory . The Air Force Research

  8. Defending a New Domain: The Pentagon’s Cyberstrategy

    DTIC Science & Technology

    2010-01-01

    mentali.tT will not work. The United States cannot retreat behind a Maginot Line offire- wttlls or it will risk being overrun. Cyber - warfare is like...provides a dear and accountable way to marshal cyber - warfare resources from across tl~e military. A single chain of command runs f’rom the U.S

  9. Conventional Prompt Global Strike and Long-Range Ballistic Missiles: Background and Issues

    DTIC Science & Technology

    2016-02-24

    13 The FALCON Study...range strike capabilities. These include bombers, cruise missiles, ballistic missiles, and boost-glide technologies that would mate a rocket booster...Command, Hearing, April 4, 2005. 23 Grossman, Elaine M., “U.S. General: Precise Long-Range Missiles may Enable Big Nuclear Cuts,” Inside the Pentagon

  10. Assessing Accuracy in Varying LIDAR Data Point Densities in Digital Elevation Maps

    DTIC Science & Technology

    2008-09-01

    23 1. MOLA ...pentagon for a circular field-of-view that is centered on nadir (Dubayah 5)........................................23 Figure 13. Using MOLA data...through June of 2000, the MOLA Science Team has produced very high resolution topographic shade maps of Mars. This figure is from 0 to 360 degrees E

  11. Emergency Notification in an Instant

    ERIC Educational Resources Information Center

    Galuszka, Peter

    2008-01-01

    In the past year, adding new security has "become like a religion." The business of electronic notification hadn't really gained much attention until the terrorist attacks that destroyed the World Trade Center and damaged the Pentagon in 2001, killing more than 3,000 people. Critical attention on alerts got a huge boost after the Virginia Tech…

  12. The Children's War: Their Reactions to Devastating Events.

    ERIC Educational Resources Information Center

    Atwood, Joan D.; Donnelly, Joseph W.

    2002-01-01

    A thorough review of the literature reveals that there is little or no information on children's psychological reactions to devastating events, such as the Oklahoma City bombing, the Gulf War, or the recent destruction of the World Trade Center and the Pentagon. This article explores children's psychological reactions in light of Piagetian theory.…

  13. Sand Trap: The Military and the Media during the Persian Gulf War. Symposium Issue.

    ERIC Educational Resources Information Center

    Katz, Steven L.; And Others

    1992-01-01

    Five articles discuss the military-media relationship during the Persian Gulf War. Highlights include the development and implementation of the Pentagon's press policy; concerns of the media and military public affairs officers; first person accounts by journalists and a public affairs officer; and First Amendment principles. (29 references) (LRW)

  14. A Brief History of Partitions of Numbers, Partition Functions and Their Modern Applications

    ERIC Educational Resources Information Center

    Debnath, Lokenath

    2016-01-01

    This paper is written to commemorate the centennial anniversary of the Mathematical Association of America. It deals with a short history of different kinds of natural numbers including triangular, square, pentagonal, hexagonal and "k"-gonal numbers, and their simple properties and their geometrical representations. Included are Euclid's…

  15. Deterring Russian Aggression in the Baltic States: What it Takes to Win

    DTIC Science & Technology

    2017-03-01

    and prevent the use of armed force to coerce the free people of Europe or to alter established borders. In this context, “winning” means putting in...station and predeployment training, is absolutely necessary. All of this will cost money . As the new Administration, the Pentagon, and Congress

  16. What Happened to DT&E?

    DTIC Science & Technology

    2014-04-01

    before beginning production, and that will lead to improved acquisi- tion outcomes. Follow the Money It is often said in the Pentagon and in other areas...of govern- ment that if you want to see how things get done, “ follow the money .” The history of the DT&E office is clearly visible in the funding

  17. Pentagon. Civil Defense and Fire Instructions. Part 2: Shelter Management.

    ERIC Educational Resources Information Center

    Office of the Army Headquarters Commandant, Washington, DC.

    This instructional guide to civil defense shelter management is given as an aid to shelter survival techniques rather than to shelter comfort. The basis, purposes, and organization of shelter administration are outlined, with instructions on--(1) shelter management, (2) shelter teams and functions, (3) supplies and locations, and (4) daily shelter…

  18. When Congress Tried To Cut Pentagon Public Relations: A Lesson from History.

    ERIC Educational Resources Information Center

    Lee, Mordecai

    2000-01-01

    Reviews and analyzes (1) Congressional efforts, from l967 to 1973, to limit and control military public relations; and (2) the use of legal counterstrategies by the military that contravened the intent of Congress. Suggests that elected officials have limited power to control public relations programs in government agencies. (NH)

  19. JPRS Report, Proliferation Issues

    DTIC Science & Technology

    1992-06-25

    control of INGTON POST saying: "Secretary of Defense Richard Nuclemon Minero Quimica Ltda. [Nuclebras Monazite and Cheney approved the Pentagon’s plan ... Planned [Alm a-Ata Radio] .................................................................................................. 26 Krasnoyarsk Search for...34 [Article by political staff: "Space plan defended"] He said the aim of the investigation was to determine the market opportunities, risks and

  20. Air Force Civil Engineer, Winter 2001, Volume 9, Number 4

    DTIC Science & Technology

    2001-01-01

    we don’t mind the TDYs, provided Colombian guerillas keep their distance,” said Coby Davis, Real Estate Branch chief. A heavy TDY commitment is just...The Civil Engineer HQ AFSPC Brackett, James S. (sel) Peterson AFB Chief, Programs Division ODUSD/I&E Bradshaw, Joel C. III Pentagon Chief, Air Force

  1. Specialized Knowledge and the Local Defense Reporter

    DTIC Science & Technology

    1989-12-01

    34 Defense Reporters , Journalists and Pentagon Reporters .......................................................................... 40 7. Experience...to report as specialists. Since it seems the newspaper reporter is a " journalist " first before becoming a "specialist," I question whether modern... journalistic sperialists are effectively reporting about cornp!ex specialized issues to their segmented audiences. For example, it is questionable whether

  2. The Antiaircraft Journal. Volume 92, Number 5, September-October 1949

    DTIC Science & Technology

    1949-10-01

    philosophical reflections on the subject of po’werand those to whom it should be entrusted. Recall the words of much-studied Machiavelli , than whom...Leavenworth. Kan. Rauch. A. R, Comm. of Basic Phys. Sc.• Res. & Dev. Board, Pentagon. \\Vash. 25. D. C. Rawls . J. W., Jr.. AFF Liaison Off.. Boeing Aircraft

  3. 76 FR 71465 - Defense Federal Acquisition Regulations Supplement; Notification Requirements for Awards of...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2011-11-18

    ... Procurement (Contract Policy and International Contracting), OUSD (AT&L) DPAP (CPIC), 3060 Defense Pentagon... International Contracting (CPIC). This enables a single office to oversee and manage the DoD-wide use of single... Delivery-Order Contracts (DFARS Case 2009-D036) AGENCY: Defense Acquisition Regulations System, Department...

  4. 76 FR 8303 - Defense Federal Acquisition Regulation Supplement; Award-Fee Contracts (DFARS Case 2006-D021)

    Federal Register 2010, 2011, 2012, 2013, 2014

    2011-02-14

    ... DEPARTMENT OF DEFENSE Defense Acquisition Regulations System 48 CFR Parts 216 and 252 RIN 0750...) AGENCY: Defense Acquisition Regulations System, Department of Defense (DoD). ACTION: Final rule. SUMMARY... Regulations System, OUSD (AT&L) DPAP/DARS, 3060 Defense Pentagon, Room 3B855, Washington, DC 20301-3060...

  5. Creating a Better End Games Strategy: Fully Exploiting the Capabilities of Multiple Disciplines

    DTIC Science & Technology

    2013-09-01

    example, in 2011, approximately 2,200 raids were conducted, and the Pentagon has estimated 90 percent of these raids “end without a shot fired ...first chances to demonstrate the HIG’s value. Abdulmutallab tried to detonate a bomb hidden in his underwear while traveling on a Northwest

  6. Survey of Broadcast Journalism 1970-1971: A State of Siege.

    ERIC Educational Resources Information Center

    Barrett, Marvin, Ed.

    The major topic is the running battle between news media and the government, as reflected in documentary exposes like "The Selling of the Pentagon,""Migrant," and "Banks and the Poor." The best examples of broadcast journalism during the year are reviewed, along with the response they got from the press, the…

  7. Human Resources Task Group Report Task 3

    DTIC Science & Technology

    2002-12-18

    AND ADDRESS(ES) Defense Business Board,1155 Defense Pentagon,Washington,DC,20301-1155 8. PERFORMING ORGANIZATION REPORT NUMBER 9. SPONSORING...2002 DEFENSE BUSINESS PRACTICE IMPLEMENTATION BOARD Defense Business Practice Implementation Board Human Resources Task Group...their hiring success and reduced attrition through use of aptitude and motivational testing. Defense Business Practice Implementation Board Human

  8. Observation of cosmic-ray anisotropy in the decade below 1 PeV with a pentagon array

    NASA Astrophysics Data System (ADS)

    Moghaddam, S. Mortazavi; Bahmanabadi, M.

    2018-03-01

    The study of the anisotropy of the arrival directions is an essential tool to investigate the origin and propagation of cosmic rays primaries. A pentagon array has been designed to collect data around the knee region of cosmic ray spectrum. The experimental results of this array obtained from October 2016 to October 2017. During this period, more than 5.3 ×105 extensive air shower events at energies in the decade below 1 PeV has been accumulated by this array at Sharif University of Technology in Tehran (3 5 ° 4 3'N , 5 1 ° 2 0'E , 1200m a .s .l =890 g cm-2 ). In analyzing the data set, we have used appropriate techniques of analysis and considered environmental effects. We report the analysis of the sidereal anisotropy of Galactic cosmic rays (GCRs). In this analysis, in addition to the Compton- Getting effect due to the motion of the earth in the Galaxy, an anisotropy has been observed which is due to a unidirectional anisotropy of cosmic ray flow along the Galactic arms.

  9. Unconventional quantum antiferromagnetism with a fourfold symmetry breaking in a spin-1/2 Ising-Heisenberg pentagonal chain

    NASA Astrophysics Data System (ADS)

    Karľová, Katarína; Strečka, Jozef; Lyra, Marcelo L.

    2018-03-01

    The spin-1/2 Ising-Heisenberg pentagonal chain is investigated with use of the star-triangle transformation, which establishes a rigorous mapping equivalence with the effective spin-1/2 Ising zigzag ladder. The investigated model has a rich ground-state phase diagram including two spectacular quantum antiferromagnetic ground states with a fourfold broken symmetry. It is demonstrated that these long-period quantum ground states arise due to a competition between the effective next-nearest-neighbor and nearest-neighbor interactions of the corresponding spin-1/2 Ising zigzag ladder. The concurrence is used to quantify the bipartite entanglement between the nearest-neighbor Heisenberg spin pairs, which are quantum-mechanically entangled in two quantum ground states with or without spontaneously broken symmetry. The pair correlation functions between the nearest-neighbor Heisenberg spins as well as the next-nearest-neighbor and nearest-neighbor Ising spins were investigated with the aim to bring insight into how a relevant short-range order manifests itself at low enough temperatures. It is shown that the specific heat displays temperature dependencies with either one or two separate round maxima.

  10. Insights into water-mediated ion clustering in aqueous CaSO4 solutions: pre-nucleation cluster characteristics studied by ab initio calculations and molecular dynamics simulations.

    PubMed

    Li, Hui-Ji; Yan, Dan; Cai, Hou-Qin; Yi, Hai-Bo; Min, Xiao-Bo; Xia, Fei-Fei

    2017-05-10

    The molecular structure of growth units building crystals is a fundamental issue in the crystallization processes from aqueous solutions. In this work, a systematic investigation of pre-nucleation clusters and their hydration characteristics in aqueous CaSO 4 solutions was performed using ab initio calculations and molecular dynamics (MD) simulations. The results of ab initio calculations and MD simulations indicate that the dominant species in aqueous CaSO 4 solutions are monodentate ion-associated structures. Compared with charged ion clusters, neutral clusters are more likely to be present in an aqueous CaSO 4 solution. Neutral (CaSO 4 ) m clusters are probably the growth units involved in the pre-nucleation or crystallization processes. Meanwhile, hydration behavior around ion associated species in aqueous CaSO 4 solutions plays an important role in related phase/polymorphism selections. Upon ion clustering, the residence of some water molecules around Ca 2+ in ion-associated species is weakened while that of some bridging waters is enhanced due to dual interaction by Ca 2+ and SO 4 2- . Some phase/polymorphism selections can be achieved in aqueous CaSO 4 solutions by controlling the hydration around pre-nucleation clusters. Moreover, the association trend between calcium and sulfate is found to be relatively strong, which hints at the low solubility of calcium sulfate in water.

  11. Prediction of settled water turbidity and optimal coagulant dosage in drinking water treatment plant using a hybrid model of k-means clustering and adaptive neuro-fuzzy inference system

    NASA Astrophysics Data System (ADS)

    Kim, Chan Moon; Parnichkun, Manukid

    2017-11-01

    Coagulation is an important process in drinking water treatment to attain acceptable treated water quality. However, the determination of coagulant dosage is still a challenging task for operators, because coagulation is nonlinear and complicated process. Feedback control to achieve the desired treated water quality is difficult due to lengthy process time. In this research, a hybrid of k-means clustering and adaptive neuro-fuzzy inference system ( k-means-ANFIS) is proposed for the settled water turbidity prediction and the optimal coagulant dosage determination using full-scale historical data. To build a well-adaptive model to different process states from influent water, raw water quality data are classified into four clusters according to its properties by a k-means clustering technique. The sub-models are developed individually on the basis of each clustered data set. Results reveal that the sub-models constructed by a hybrid k-means-ANFIS perform better than not only a single ANFIS model, but also seasonal models by artificial neural network (ANN). The finally completed model consisting of sub-models shows more accurate and consistent prediction ability than a single model of ANFIS and a single model of ANN based on all five evaluation indices. Therefore, the hybrid model of k-means-ANFIS can be employed as a robust tool for managing both treated water quality and production costs simultaneously.

  12. An Enhanced K-Means Algorithm for Water Quality Analysis of The Haihe River in China.

    PubMed

    Zou, Hui; Zou, Zhihong; Wang, Xiaojing

    2015-11-12

    The increase and the complexity of data caused by the uncertain environment is today's reality. In order to identify water quality effectively and reliably, this paper presents a modified fast clustering algorithm for water quality analysis. The algorithm has adopted a varying weights K-means cluster algorithm to analyze water monitoring data. The varying weights scheme was the best weighting indicator selected by a modified indicator weight self-adjustment algorithm based on K-means, which is named MIWAS-K-means. The new clustering algorithm avoids the margin of the iteration not being calculated in some cases. With the fast clustering analysis, we can identify the quality of water samples. The algorithm is applied in water quality analysis of the Haihe River (China) data obtained by the monitoring network over a period of eight years (2006-2013) with four indicators at seven different sites (2078 samples). Both the theoretical and simulated results demonstrate that the algorithm is efficient and reliable for water quality analysis of the Haihe River. In addition, the algorithm can be applied to more complex data matrices with high dimensionality.

  13. 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

  14. Investigation of Spatial and Temporal Trends in Water Quality in Daya Bay, South China Sea

    PubMed Central

    Wu, Mei-Lin; Wang, You-Shao; Dong, Jun-De; Sun, Cui-Ci; Wang, Yu-Tu; Sun, Fu-Lin; Cheng, Hao

    2011-01-01

    The objective is to identify the spatial and temporal variability of the hydrochemical quality of the water column in a subtropical coastal system, Daya Bay, China. Water samples were collected in four seasons at 12 monitoring sites. The Southeast Asian monsoons, northeasterly from October to the next April and southwesterly from May to September have also an important influence on water quality in Daya Bay. In the spatial pattern, two groups have been identified, with the help of multidimensional scaling analysis and cluster analysis. Cluster I consisted of the sites S3, S8, S10 and S11 in the west and north coastal parts of Daya Bay. Cluster I is mainly related to anthropogenic activities such as fish-farming. Cluster II consisted of the rest of the stations in the center, east and south parts of Daya Bay. Cluster II is mainly related to seawater exchange from South China Sea. PMID:21776234

  15. Uranium hydrogeochemical and stream sediment reconnaissance of the Arminto NTMS quadrangle, Wyoming, including concentrations of forty-three additional elements

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

    Morgan, T.L.

    1979-11-01

    During the summers of 1976 and 1977, 570 water and 1249 sediment samples were collected from 1517 locations within the 18,000-km/sup 2/ area of the Arminto NTMS quadrangle of central Wyoming. Water samples were collected from wells, springs, streams, and artifical ponds; sediment samples were collected from wet and dry streams, springs, and wet and dry ponds. All water samples were analyzed for 13 elements, including uranium, and each sediment sample was analyzed for 43 elements, including uranium and thorium. Uranium concentrations in water samples range from below the detection limit to 84.60 parts per billion (ppb) with a meanmore » of 4.32 ppb. All water sample types except pond water samples were considered as a single population in interpreting the data. Pond water samples were excluded due to possible concentration of uranium by evaporation. Most of the water samples containing greater than 20 ppb uranium grouped into six clusters that indicate possible areas of interest for further investigation. One cluster is associated with the Pumpkin Buttes District, and two others are near the Kaycee and Mayoworth areas of uranium mineralization. The largest cluster is located on the west side of the Powder River Basin. One cluster is located in the central Big Horn Basin and another is in the Wind River Basin; both are in areas underlain by favorable host units. Uranium concentrations in sediment samples range from 0.08 parts per million (ppm) to 115.50 ppm with a mean of 3.50 ppm. Two clusters of sediment samples over 7 ppm were delineated. The first, containing the two highest-concentration samples, corresponds with the Copper Mountain District. Many of the high uranium concentrations in samples in this cluster may be due to contamination from mining or prospecting activity upstream from the sample sites. The second cluster encompasses a wide area in the Wind River Basin along the southern boundary of the quadrangle.« less

  16. Using Cluster Analysis to Compartmentalize a Large Managed Wetland Based on Physical, Biological, and Climatic Geospatial Attributes.

    PubMed

    Hahus, Ian; Migliaccio, Kati; Douglas-Mankin, Kyle; Klarenberg, Geraldine; Muñoz-Carpena, Rafael

    2018-04-27

    Hierarchical and partitional cluster analyses were used to compartmentalize Water Conservation Area 1, a managed wetland within the Arthur R. Marshall Loxahatchee National Wildlife Refuge in southeast Florida, USA, based on physical, biological, and climatic geospatial attributes. Single, complete, average, and Ward's linkages were tested during the hierarchical cluster analyses, with average linkage providing the best results. In general, the partitional method, partitioning around medoids, found clusters that were more evenly sized and more spatially aggregated than those resulting from the hierarchical analyses. However, hierarchical analysis appeared to be better suited to identify outlier regions that were significantly different from other areas. The clusters identified by geospatial attributes were similar to clusters developed for the interior marsh in a separate study using water quality attributes, suggesting that similar factors have influenced variations in both the set of physical, biological, and climatic attributes selected in this study and water quality parameters. However, geospatial data allowed further subdivision of several interior marsh clusters identified from the water quality data, potentially indicating zones with important differences in function. Identification of these zones can be useful to managers and modelers by informing the distribution of monitoring equipment and personnel as well as delineating regions that may respond similarly to future changes in management or climate.

  17. Observations of different core water cluster ions Y-(H2O)n (Y = O2, HOx, NOx, COx) and magic number in atmospheric pressure negative corona discharge mass spectrometry.

    PubMed

    Sekimoto, Kanako; Takayama, Mitsuo

    2011-01-01

    Reliable mass spectrometry data from large water clusters Y(-)(H(2)O)(n) with various negative core ions Y(-) such as O(2)(-), HO(-), HO(2)(-), NO(2)(-), NO(3)(-), NO(3)(-)(HNO(3))(2), CO(3)(-) and HCO(4)(-) have been obtained using atmospheric pressure negative corona discharge mass spectrometry. All the core Y(-) ions observed were ionic species that play a central role in tropospheric ion chemistry. These mass spectra exhibited discontinuities in ion peak intensity at certain size clusters Y(-)(H(2)O)(m) indicating specific thermochemical stability. Thus, Y(-)(H(2)O)(m) may correspond to the magic number or first hydrated shell in the cluster series Y(-)(H(2)O)(n). The high intensity discontinuity at HO(-)(H(2)O)(3) observed was the first mass spectrometric evidence for the specific stability of HO(-)(H(2)O)(3) as the first hydrated shell which Eigen postulated in 1964. The negative ion water clusters Y(-)(H(2)O)(n) observed in the mass spectra are most likely to be formed via core ion formation in the ambient discharge area (760 torr) and the growth of water clusters by adiabatic expansion in the vacuum region of the mass spectrometers (≈1 torr). The detailed mechanism of the formation of the different core water cluster ions Y(-)(H(2)O)(n) is described. Copyright © 2010 John Wiley & Sons, Ltd.

  18. 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.

  19. 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.

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

    Shum, Andrew D.; Parkinson, Dilworth Y.; Xiao, Xianghui

    The performance of polymer-electrolyte fuel cells is heavily dependent on proper management of liquid water. One particular reason is that liquid water can collect in the gas diffusion layers (GDLs) blocking the reactant flow to the catalyst layer. This results in increased mass-transport losses. At higher temperatures, evaporation of water becomes a dominant water-removal mechanism and specifically phase-change-induced (PCI) flow is present due to thermal gradients. This study used synchrotron based micro X-ray computed tomography (CT) to visualize and quantify the water distribution within gas diffusion layers subject to a thermal gradient. Plotting saturation as a function of through-plane distancemore » quantitatively shows water redistribution, where water evaporates at hotter locations and condenses in colder locations. The morphology of the 2 GDLs on the micro-scale, as well as evaporating water clusters, are resolved, indicating that the GDL voids are slightly prolate, whereas water clusters are oblate. From the mean radii of water distributions and visual inspection, it is observed that larger water clusters evaporate faster than smaller ones.« less

  1. 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.

  2. Analysis of heterogeneous water vapor uptake by metal iodide cluster ions via differential mobility analysis-mass spectrometry

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

    Oberreit, Derek; Fluid Measurement Technologies, Inc., Saint Paul, Minnesota 55110; Rawat, Vivek K.

    The sorption of vapor molecules onto pre-existing nanometer sized clusters is of importance in understanding particle formation and growth in gas phase environments and devising gas phase separation schemes. Here, we apply a differential mobility analyzer-mass spectrometer based approach to observe directly the sorption of vapor molecules onto iodide cluster ions of the form (MI){sub x}M{sup +} (x = 1-13, M = Na, K, Rb, or Cs) in air at 300 K and with water saturation ratios in the 0.01-0.64 range. The extent of vapor sorption is quantified in measurements by the shift in collision cross section (CCS) for eachmore » ion. We find that CCS measurements are sensitive enough to detect the transient binding of several vapor molecules to clusters, which shift CCSs by only several percent. At the same time, for the highest saturation ratios examined, we observed CCS shifts of up to 45%. For x < 4, cesium, rubidium, and potassium iodide cluster ions are found to uptake water to a similar extent, while sodium iodide clusters uptake less water. For x ≥ 4, sodium iodide cluster ions uptake proportionally more water vapor than rubidium and potassium iodide cluster ions, while cesium iodide ions exhibit less uptake. Measured CCS shifts are compared to predictions based upon a Kelvin-Thomson-Raoult (KTR) model as well as a Langmuir adsorption model. We find that the Langmuir adsorption model can be fit well to measurements. Meanwhile, KTR predictions deviate from measurements, which suggests that the earliest stages of vapor uptake by nanometer scale species are not well described by the KTR model.« less

  3. A dual cryogenic ion trap spectrometer for the formation and characterization of solvated ionic clusters

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

    Marsh, Brett M.; Voss, Jonathan M.; Garand, Etienne, E-mail: egarand@chem.wisc.edu

    2015-11-28

    A new experimental approach is presented in which two separate cryogenic ion traps are used to reproducibly form weakly bound solvent clusters around electrosprayed ions and messenger-tag them for single-photon infrared photodissociation spectroscopy. This approach thus enables the vibrational characterization of ionic clusters comprised of a solvent network around large and non-volatile ions. We demonstrate the capabilities of the instrument by clustering water, methanol, and acetone around a protonated glycylglycine peptide. For water, cluster sizes with greater than twenty solvent molecules around a single ion are readily formed. We further demonstrate that similar water clusters can be formed around ionsmore » having a shielded charge center or those that do not readily form hydrogen bonds. Finally, infrared photodissociation spectra of D{sub 2}-tagged GlyGlyH{sup +} ⋅ (H{sub 2}O){sub 1−4} are presented. They display well-resolved spectral features and comparisons with calculations reveal detailed information on the solvation structures of this prototypical peptide.« less

  4. A dual cryogenic ion trap spectrometer for the formation and characterization of solvated ionic clusters

    DOE PAGES

    Marsh, Brett M.; Voss, Jonathan M.; Garand, Etienne

    2015-11-24

    A new experimental approach is presented in which two separate cryogenic ion traps are used to reproducibly form weakly bound solvent clusters around electrosprayed ions and messenger-tag them for single-photon infrared photodissociation spectroscopy. This approach thus enables the vibrational characterization of ionic clusters comprised of a solvent network around large and non-volatile ions. We demonstrate the capabilities of the instrument by clustering water, methanol, and acetone around a protonated glycylglycine peptide. For water, cluster sizes with greater than twenty solvent molecules around a single ion are readily formed. We further demonstrate that similar water clusters can be formed around ionsmore » having a shielded charge center or those that do not readily form hydrogen bonds. Finally, infrared photodissociation spectra of D 2-tagged GlyGlyH +·(H 2O) 1–4 are presented. As a result, they display well-resolved spectral features and comparisons with calculations reveal detailed information on the solvation structures of this prototypical peptide.« less

  5. Theoretical studies on photoelectron and IR spectral properties of Br2.-(H2O)n clusters.

    PubMed

    Pathak, A K; Mukherjee, T; Maity, D K

    2007-07-28

    We report vertical detachment energy (VDE) and IR spectra of Br2.-.(H2O)n clusters (n=1-8) based on first principles electronic structure calculations. Cluster structures and IR spectra are calculated at Becke's half-and-half hybrid exchange-correlation functional (BHHLYP) with a triple split valence basis function, 6-311++G(d,p). VDE for the hydrated clusters is calculated based on second order Moller-Plesset perturbation (MP2) theory with the same set of basis function. On full geometry optimization, it is observed that conformers having interwater hydrogen bonding among solvent water molecules are more stable than the structures having double or single hydrogen bonded structures between the anionic solute, Br2.-, and solvent water molecules. Moreover, a conformer having cyclic interwater hydrogen bonded network is predicted to be more stable for each size hydrated cluster. It is also noticed that up to four solvent H2O units can reside around the solute in a cyclic interwater hydrogen bonded network. The excess electron in these hydrated clusters is localized over the solute atoms. Weighted average VDE is calculated for each size (n) cluster based on statistical population of the conformers at 150 K. A linear relationship is obtained for VDE versus (n+3)(-1/3) and bulk VDE of Br2.- aqueous solution is calculated as 10.01 eV at MP2 level of theory. BHHLYP density functional is seen to make a systematic overestimation in VDE values by approximately 0.5 eV compared to MP2 data in all the hydrated clusters. It is observed that hydration increases VDE of bromine dimer anion system by approximately 6.4 eV. Calculated IR spectra show that the formation of Br2.--water clusters induces large shifts from the normal O-H stretching bands of isolated water keeping bending modes rather insensitive. Hydrated clusters, Br2.-.(H2O)n, show characteristic sharp features of O-H stretching bands of water in the small size clusters.

  6. Theoretical studies on photoelectron and IR spectral properties of Br2.-(H2O)n clusters

    NASA Astrophysics Data System (ADS)

    Pathak, A. K.; Mukherjee, T.; Maity, D. K.

    2007-07-01

    We report vertical detachment energy (VDE) and IR spectra of Br2•-•(H2O)n clusters (n=1-8) based on first principles electronic structure calculations. Cluster structures and IR spectra are calculated at Becke's half-and-half hybrid exchange-correlation functional (BHHLYP) with a triple split valence basis function, 6-311++G(d,p). VDE for the hydrated clusters is calculated based on second order Moller-Plesset perturbation (MP2) theory with the same set of basis function. On full geometry optimization, it is observed that conformers having interwater hydrogen bonding among solvent water molecules are more stable than the structures having double or single hydrogen bonded structures between the anionic solute, Br2•-, and solvent water molecules. Moreover, a conformer having cyclic interwater hydrogen bonded network is predicted to be more stable for each size hydrated cluster. It is also noticed that up to four solvent H2O units can reside around the solute in a cyclic interwater hydrogen bonded network. The excess electron in these hydrated clusters is localized over the solute atoms. Weighted average VDE is calculated for each size (n) cluster based on statistical population of the conformers at 150K. A linear relationship is obtained for VDE versus (n+3)-1/3 and bulk VDE of Br2•- aqueous solution is calculated as 10.01eV at MP2 level of theory. BHHLYP density functional is seen to make a systematic overestimation in VDE values by ˜0.5eV compared to MP2 data in all the hydrated clusters. It is observed that hydration increases VDE of bromine dimer anion system by ˜6.4eV. Calculated IR spectra show that the formation of Br2•--water clusters induces large shifts from the normal O-H stretching bands of isolated water keeping bending modes rather insensitive. Hydrated clusters, Br2•-•(H2O)n, show characteristic sharp features of O-H stretching bands of water in the small size clusters.

  7. Role of a Water Network around the Mn4CaO5 Cluster in Photosynthetic Water Oxidation: A Fourier Transform Infrared Spectroscopy and Quantum Mechanics/Molecular Mechanics Calculation Study.

    PubMed

    Nakamura, Shin; Ota, Kai; Shibuya, Yuichi; Noguchi, Takumi

    2016-01-26

    Photosynthetic water oxidation takes place at the Mn4CaO5 cluster in photosystem II. Around the Mn4CaO5 cluster, a hydrogen bond network is formed by several water molecules, including four water ligands. To clarify the role of this water network in the mechanism of water oxidation, we investigated the effects of the removal of Ca(2+) and substitution with metal ions on the vibrations of water molecules coupled to the Mn4CaO5 cluster by means of Fourier transform infrared (FTIR) difference spectroscopy and quantum mechanics/molecular mechanics (QM/MM) calculations. The OH stretching vibrations of nine water molecules forming a network between D1-D61 and YZ were calculated using the QM/MM method. On the the calculated normal modes, a broad positive feature at 3200-2500 cm(-1) in an S2-minus-S1 FTIR spectrum was attributed to the vibrations of strongly hydrogen-bonded OH bonds of water involving the vibrations of water ligands to a Mn ion and the in-phase coupled vibration of a water network connected to YZ, while bands in the 3700-3500 cm(-1) region were assigned to the coupled vibrations of weakly hydrogen-bonded OH bonds of water. All the water bands were lost upon Ca(2+) depletion and Ba(2+) substitution, which inhibit the S2 → S3 transition, indicating that a solid water network was broken by these treatments. By contrast, Sr(2+) substitution slightly altered the water bands around 3600 cm(-1), reflecting minor modification in water interactions, consistent with the retention of water oxidation activity with a decreased efficiency. These results suggest that the water network around the Mn4CaO5 cluster plays an essential role in the water oxidation mechanism particularly in a concerted process of proton transfer and water insertion during the S2 → S3 transition.

  8. Collision-induced dissociation of protonated water clusters

    NASA Astrophysics Data System (ADS)

    Berthias, F.; Buridon, V.; Abdoul-Carime, H.; Farizon, B.; Farizon, M.; Dinh, P. M.; Reinhard, P.-G.; Suraud, E.; Märk, T. D.

    2014-06-01

    Collision-induced dissociation (CID) has been studied for protonated water clusters H+(H2O)n, with n = 2-8, colliding with argon atoms at a laboratory energy of 8 keV. The experimental data have been taken with an apparatus (Device for Irradiation of Molecular Clusters, `Dispositif d'Irradiation d'Agrégats Moléculaire,' DIAM) that has been recently constructed at the Institut de Physique Nucléaire de Lyon. It includes an event-by-event mass spectrometry detection technique, COINTOF (correlated ion and neutral fragment time of flight). The latter device allows, for each collision event, to detect and identify in a correlated manner all produced neutral and charged fragments. For all the studied cluster ions, it has allowed us to identify branching ratios for the loss of i = 1 to i = n water molecules, leading to fragment ions ranging from H+(H2O)i=n-1 all the way down to the production of protons. Using a corresponding calibration technique we determine total charged fragment production cross sections for incident protonated water clusters H+(H2O)n, with n = 2-7. Observed trends for branching ratios and cross sections, and a comparison with earlier data on measured attenuation cross sections for water clusters colliding with other noble gases (He and Xe), give insight into the underlying dissociation mechanisms.

  9. Isomer-Specific IR Spectroscopy of BENZENE-(WATER)N Clusters with N=1-8: New Insights from the Water Bend Fundamentals and Isotopically Substituted Clusters

    NASA Astrophysics Data System (ADS)

    Kusaka, Ryoji; Walsh, Patrick S.; Zwier, Timothy S.

    2014-06-01

    This talk will focus on the isomer-specific IR spectra of benzene-(water)n (BWn) clusters with n = 1-8, returning to a topic studied by our group some 20 years ago, but now with higher resolution (OH stretch region), with inclusion of data from isotopically substituted clusters, and with extension into the HOH bending mode region. Spectra are recorded using resonant ion-dip infrared spectroscopy, an IR-UV double resonance method. Isomer-specific IR spectra in the regions of OH, OD stretches and HOH, HOD bend of benzene-H_2O, -D_2O, -HOD, -(H_2O)_2, -(D_2O)_2, -HOD-DOD were recorded in order to investigate in greater detail the intermolecular potential energy surface between water and benzene. These spectra show strong combination bands in addition to the OH/OD stretch fundamentals arising from large-amplitude "tumbling" and tunneling along internal rotation and torsion coordinates of water(s) on the surface of benzene. Interestingly, the number of extra bands and spectral patterns change dramatically depending on cluster size, the kind of deuterated isomer, and the spectral region probed. In larger clusters with n=3-8, the water HOH bending region is explored for the first time. The prominent bending mode transitions in BW1-8 are spread over a relatively small range (1610-1660 wn), and shift with cluster size in a way that reflects the known structural changes that accompany the increase in size. By comparison of experiment with calculation, it is possible to assign the experimentally observed 1614 wn transition of BW1 and 1615 wn of BW2 bands to the π-bound water molecule. The 1620-1660 wn bands of BW3-8 are due to water molecules that can be categorized as single-acceptor, single-donor (AD) hydrogen-bonded waters. In the case of single-acceptor, double-donor (ADD) water molecules, which are expected to be seen from BW6,a they show higher-frequency bending vibrations and weaker IR intensity, which would correspond to very weakly observed bands in 1660-1750 wn for BW6-8. R. N. Pribble and T. S. Zwier, Science, 1994, 265, 75-79.

  10. Hierarchy of the Collective Effects in Water Clusters.

    PubMed

    Bakó, Imre; Mayer, István

    2016-02-04

    The results of dipole moment as well as of intra- and intermolecular bond order calculations indicate the big importance of collective electrostatic effects caused by the nonimmediate environment in liquid water models. It is also discussed how these collective effects are built up as consequences of the electrostatic and quantum chemical interactions in water clusters.

  11. The thermochemical characteristics of solution of phenol and benzoic acid in water-dimethylsulfoxide and water-acetonitrile mixtures

    NASA Astrophysics Data System (ADS)

    Zakharov, A. G.; Voronova, M. I.; Batov, D. V.; Smirnova, K. V.

    2011-03-01

    The solution of phenol and benzoic acid in water-dimethylsulfoxide (DMSO) and water-acetonitrile (AN) mixtures was studied. As distinct from benzoic acid, the thermodynamic characteristics of solution of phenol sharply change at concentrations corresponding to a change in the character of cluster formation in water-DMSO and water-AN mixtures. Differences in the solvation of phenol and benzoic acid are explained by different mechanisms of the interaction of the solutes with clusters existing in binary mixtures.

  12. 9/11 Leaves Small Imprint on Curricula

    ERIC Educational Resources Information Center

    Robelen, Erik W.

    2011-01-01

    Ten years after terrorists crashed planes into the World Trade Center and the Pentagon, the profound impact on the United States is not hard to see, from heightened domestic-security measures to the U.S. role in conflicts deemed part of a war on terror. What's less obvious is how the attacks have filtered into American classrooms. Some observers…

  13. GI Bill Offers Military Children Relief from College Costs

    ERIC Educational Resources Information Center

    Sander, Libby

    2013-01-01

    As a new GI Bill moved through Congress in 2008, a handful of influential politicians grew concerned. Would such a generous education program trigger an exodus of service members during two wars? At the Pentagon's urging, the lawmakers proposed a fix: Give troops the option to transfer their benefits to a child or spouse. That policy quickly…

  14. Minority Gaps Smaller in Some Pentagon Schools. The Achievement Gap.

    ERIC Educational Resources Information Center

    Viadero, Debra

    2000-01-01

    This third in a four-part series on why academic achievement gaps exist explains how U.S. Department of Defense schools for children of military families offer lessons on how to raise academic achievement among minority students. Minority students in these schools do better than their counterparts almost anywhere in the United States on…

  15. 78 FR 59343 - Meeting of the National Commission on the Structure of the Air Force

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-09-26

    ... of the Air Force AGENCY: Director of Administration and Management, DoD. ACTION: Notice of Advisory... following Federal Advisory Committee meeting of the National Commission on the Structure of the Air Force... Commission on the Structure of the Air Force, 1950 Defense Pentagon, Room 3A874, Washington, DC 20301-1950...

  16. Defense.gov Special Report: Remembering Sept. 11, 2001

    Science.gov Websites

    Recruiters Recall Patriotism of Post-9/11 America WASHINGTON, Sept. 8, 2011 - Like so many Americans, Army Lessons Alive Show More» Former Air Force Surgeon Recalls Post-attack Response Responders Remember 9/11 Recalls Pentagon Post-attack Response Army Races to Honor 9/11 Casualties Chaplain Carries Tragic Memories

  17. Model for Evaluating the Cost Consequences of Deferring New System Acquisition Through Upgrades

    DTIC Science & Technology

    1999-07-01

    Analysis & Evaluation The Pentagon Washington, DC 20301 Attn: Mr. Eric Coulter, Director Projection Forces Division, Room 2E314 Lt Col Kathleen Conley...1034 Office of the Air National Guard ANG/AQM 5109 Leesburg Pike Skyline VI, Suite 302A Falls Church, VA 22041-3201 Attn: Col Brent Marler 1 Lt Col

  18. Conventional Prompt Global Strike and Long-Range Ballistic Missiles: Background and Issues

    DTIC Science & Technology

    2014-08-26

    13 The FALCON Study...that would mate a rocket booster with a hypersonic glide vehicle. Congress has generally supported the rationale for the PGS mission, but it has...General: Precise Long-Range Missiles may Enable Big Nuclear Cuts,” Inside the Pentagon, April 28, 2005. Conventional Prompt Global Strike and Long-Range

  19. Conventional Prompt Global Strike and Long-Range Ballistic Missiles: Background and Issues

    DTIC Science & Technology

    2015-02-06

    Air Force Programs ................................................................................................................. 13 The FALCON ...glide technologies that would mate a rocket booster with a hypersonic glide vehicle. Congress has generally supported the rationale for the PGS mission...M., “U.S. General: Precise Long-Range Missiles may Enable Big Nuclear Cuts,” Inside the Pentagon, April 28, 2005. Conventional Prompt Global Strike

  20. Spectral Studies of Solid Propellant Combustion. 3. Emission and Absorption Results for HMX2 Propellant

    DTIC Science & Technology

    1991-05-01

    funding from the Anry Productivity Capital Investment Program. vii INTENTioNALLY LEFT BL~ANK viH I. INTRODUCTION During the last several years we...G-23 Dahlgren, VA 22448-5000 1 OSD/SDIO/ IST ATTN: L. Caveny 2 Commander Pentagon Naval Surface Warfare Center Washington, DC 20301-7100 ATTN: R

  1. Civic Education and the Common Good

    ERIC Educational Resources Information Center

    Hamilton, Lee H.

    2005-01-01

    On Sept. 11, 2001, nineteen men crashed four airplanes into the World Trade Center, the Pentagon, and a field in Pennsylvania. Their goals were to strike at symbols of American power, and to kill as many Americans as possible. The 9/11 Commission looked at this event from many different vantage points--from airport security to intelligence,…

  2. Defense.gov Special Report: Travels With Work

    Science.gov Websites

    Department of Defense Submit Search Travels With Work Deputy Defense Secretary Robert O. Work July 2014 Flag British Deputy Secretary of Defense Bob Work is visiting the United Kingdom to meet with senior government Elizabeth-class of aircraft carrier. Pentagon Spokeswoman Lt. Cmdr. Courtney Hillson said Work met with the

  3. Tirbyi in the Muslim World, with a Focus on Saudi Arabia

    ERIC Educational Resources Information Center

    Bangura, Abdul Karim

    2004-01-01

    The educational systems of Muslim societies, particularly that of Saudi Arabia, have been under scrutiny, especially after the September 11, 2001 attacks on the World Trade Center in New York and the Pentagon in Washington, DC. The Saudi educational system is mostly based on Islamic precepts. Nonetheless, the United States government and other…

  4. DefenseLink Special: September 11, 2006

    Science.gov Websites

    , when terrorists attacked the World Trade Center in New York and the Pentagon. | Story | Edmund G , Sept. 11, 2001, when he first heard of a plane hitting the World Trade Center. The first reports called , servicemembers share their memories of the Sept. 11, 2001, terror attacks when airliners hit New York's World

  5. A Technological Determinist Viewpoint of the Stanton-Staggers Conflict over "The Selling of the Pentagon": Print Man Versus Electronic Man.

    ERIC Educational Resources Information Center

    Breen, Myles P.

    Media, specifically documentary films on television, profoundly affect both social structure and man's psychological percepts. The clash of views depicted is between "print man" (using U.S. Representative Harley Staggers as an example) and "electronic man" (portrayed as Frank Stanton of CBS) centering on Stagger's objections to…

  6. Defense.gov Special Report: Women's History Month 2013

    Science.gov Websites

    Department of Defense Submit Search July 18, 2014 DEPARTMENT OF DEFENSE: Women's History Month 2014 The became the first woman to attain the rank of four-star admiral in the Navy's 238-year history during a at a Women's History Month event at the Pentagon, March 31, 2014. Army Spc. Natasha Schuette wants

  7. Soap Films and GeoGebra in the Study of Fermat and Steiner Points

    ERIC Educational Resources Information Center

    Flores, Alfinio; Park, Jungeun

    2018-01-01

    We discuss how mathematics and secondary mathematics education majors developed an understanding of Fermat points for the triangle as well as Steiner points for the square and regular pentagon, and also of soap film configurations between parallel plates where forces are in equilibrium. The activities included the use of soap films and the…

  8. Tips for Teachers during Times of Trauma.

    ERIC Educational Resources Information Center

    Adkins, Myrna Ann; Harper, Eric

    This guide for teachers in times of trauma was updated after the events of September 11, 2001--the terrorist attacks on the World Trade Center and the Pentagon. These traumatic events could cause refugees to experience trauma or become re-traumatized. For many refugees, their English-as-a-Second-Language (ESL) programs are the places where they…

  9. Defense.gov Special Report: Travels with Hagel - July 2013

    Science.gov Websites

    troops at the Stone Bay facility at Marine Corps Base Camp Lejeune in North Carolina. Story Hagel Joint Base Charleston, S.C. Story Hagel Announces Cuts to Headquarters Staffs Pentagon leaders will Defense Chuck Hagel holds a town hall meeting at Joint Base Charleston, S.C. Also available in high

  10. 78 FR 37798 - Meeting of the National Commission on the Structure of the Air Force

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-06-24

    ... DEPARTMENT OF DEFENSE Office of the Secretary Meeting of the National Commission on the Structure... committee meeting of the National Commission on the Structure of the Air Force (``the Commission'') will... Commission on the Structure of the Air Force, 1950 Defense Pentagon, Room 3A874, Washington, DC 20301-1950...

  11. Everything I Know about Health Care I Learned in the Pentagon in World War II.

    ERIC Educational Resources Information Center

    Ginzberg, Eli

    1991-01-01

    An autobiographical account by the army's chief logistical adviser to the surgeon general during World War II calls attention to the challenges of medical service planning and three postwar changes in medicine: demand for access to care; bigger federal biomedical research expenditures; and the rise of specialization. (Author/MSE)

  12. 75 FR 34988 - Federal Advisory Committee; Defense Science Board 2010 Summer Study on Enhancing Adaptability of...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-06-21

    ... 2010 Summer Study on Enhancing Adaptability of Our Military Forces AGENCY: Department of Defense (DoD... Enhancing Adaptability of our Military Forces will meet in closed session from August 2-13, 2010, in... INFORMATION CONTACT: Maj Michael Warner, USAF, Defense Science Board, 3140 Defense Pentagon, Room 3B888A...

  13. "Beyond Ground Zero": The Futures of Critical Thought after 9/11

    ERIC Educational Resources Information Center

    Espiritu, Karen; Moore, Donald G.

    2008-01-01

    In the wake of the September 11, 2001, attacks on the Pentagon and World Trade Center, and amid sweeping patriotic declarations that the suicide hijackers had waged a war on America as well as democracy, the energetic response by public intellectuals, academics, philosophers, and theorists has been to ask, what "America," what "democracy," what…

  14. Defense Acquisition Review Journal. Volume 16, Number 2

    DTIC Science & Technology

    2008-07-01

    inquiry from a social constructionist perspective, DoD professionals (both civil servants and military officers) and their clients (political appointees...Christopher R. Paparone, USA (Ret.) The author applies social construction theory to reveal potential blind spots associated with the technical...of incoherency and disorderliness), this article reveals the paradoxical qualities along three socially constructed schemes: the Pentagon world of

  15. 32 CFR 865.118 - Availability of Discharge Review Board documents for public inspection and copying.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... Board Agency, Attention: SFBA (Reading Room), Room 1E520, The Pentagon, Washington DC 20310 ... and copying shall be located in the Armed Forces Discharge Review/Correction Boards Reading Room. The... or the Secretary of the Air Force granted or denied relief. (1) The reading file index shall include...

  16. 77 FR 51785 - Meeting of the Department of Defense Military Family Readiness Council (MFRC)

    Federal Register 2010, 2011, 2012, 2013, 2014

    2012-08-27

    ... desiring to attend may contact Ms. Melody McDonald at 571-372-0880 or email [email protected] conference room inside the Pentagon. Interested persons may submit a written statement for consideration by the Council. Persons desiring to submit a written statement to the Council must notify the point of...

  17. 77 FR 42297 - Meeting of the Department of Defense Military Family Readiness Council (MFRC)

    Federal Register 2010, 2011, 2012, 2013, 2014

    2012-07-18

    ... attend may contact Ms. Melody McDonald at 571-372-0880 or email [email protected] no later... inside the Pentagon. Interested persons may submit a written statement for consideration by the Council. Persons desiring to submit a written statement to the Council must notify the point of contact listed in...

  18. Observation of different core water cluster ions Y-(H2O)n (Y = O2, HCN, HOx, NOx, COx) and magic number in atmospheric pressure negative corona discharge mass spectrometry

    NASA Astrophysics Data System (ADS)

    Sekimoto, K.; Takayama, M.

    2010-12-01

    Atmospheric ion water clusters have been of long-standing interest in the field of atmospheric sciences, because of them playing a central role in the formation of tropospheric aerosols which affect the photochemistry, radiation budget of the atmosphere and climate. On the basis of a mechanism of aerosol formation in the troposphere proposed by Yu and Turco, termed “ion-mediated nucleation” (Geophys. Res. Lett. 2000, 27, 883), atmospheric ion water clusters are most likely to be produced via two processes; 1) direct attachment of polar solvent molecules H2O to atmospheric ions due to them having strong binding energy via ion-dipole interactions, and 2) growth of ion-induced hydrates into larger water clusters bound via hydrogen-bonding networks by condensation with H2O molecules. The stability and growth rates of water clusters are strongly dependent on the thermochemical properties of individual atmospheric core ions. A large number of thermochemical information of the positive atmospheric ion H3O+ and its hydrates H3O+(H2O)n have been reported so far, while there has been little information of the water clusters with the negative atmospheric core ions. Therefore, fundamental studies of the thermochemistry of various negative atmospheric ion water clusters will contribute towards furthering an understanding of their unique role in atmospheric sciences and climate change. We have recently established an atmospheric pressure DC corona discharge device containing a specific corona needle electrode that made it possible to reproducibly generate negative core ions Y- originating from ambient air (Int. J. Mass Spectrom. 2007, 261, 38; Eur. Phys. J. D 2008, 50, 297). The change in electric field strength on the needle tip resulted in the formation of negative atmospheric core ions Y- with various different lifetimes in air. The low field strength brought about the dominant formation of core ions with short lifetimes in air such as O2- and HOx-, while the longer-lived core ions HCN-, NOx- and COx- were mainly produced at higher field strength. Furthermore, the use of the discharge system coupled to mass spectrometers led to the stable formation of large water clusters Y-(H2O)n due to adiabatic expansion caused by the pressure difference between the ambient discharge area (760 torr) and vacuum region in the mass spectrometers (≈ 1 torr). Here we show the resulting mass spectra of large water clusters Y-(H2O)n (0 ≤ n ≥ 80) with the dominant negative core ion Y- such as O2-, HO-, HO2-, HCN-, NO2-, NO3-, NO3-(HNO3)2, CO3- and HCO4- which play a central role in tropospheric ion chemistry, as well as the detailed mechanism of formation of those negative ion water clusters by atmospheric pressure DC corona discharge mass spectrometry. Here we also provide new thermochemical information about magic numbers and first hydrated shells for individual negative core ions Y-, which have particular stability in the Y-(H2O)n cluster series, by using the reliable mass spectrometry data obtained and the relationship between the temperature condition in a reaction chamber and the resulting cluster distribution.

  19. An Enhanced K-Means Algorithm for Water Quality Analysis of The Haihe River in China

    PubMed Central

    Zou, Hui; Zou, Zhihong; Wang, Xiaojing

    2015-01-01

    The increase and the complexity of data caused by the uncertain environment is today’s reality. In order to identify water quality effectively and reliably, this paper presents a modified fast clustering algorithm for water quality analysis. The algorithm has adopted a varying weights K-means cluster algorithm to analyze water monitoring data. The varying weights scheme was the best weighting indicator selected by a modified indicator weight self-adjustment algorithm based on K-means, which is named MIWAS-K-means. The new clustering algorithm avoids the margin of the iteration not being calculated in some cases. With the fast clustering analysis, we can identify the quality of water samples. The algorithm is applied in water quality analysis of the Haihe River (China) data obtained by the monitoring network over a period of eight years (2006–2013) with four indicators at seven different sites (2078 samples). Both the theoretical and simulated results demonstrate that the algorithm is efficient and reliable for water quality analysis of the Haihe River. In addition, the algorithm can be applied to more complex data matrices with high dimensionality. PMID:26569283

  20. Infrared spectroscopy of hydrated naphthalene cluster anions.

    PubMed

    Knurr, Benjamin J; Adams, Christopher L; Weber, J Mathias

    2012-09-14

    We present infrared spectra of mass-selected C(10)H(8)(-)·(H(2)O)(n)·Ar(m) cluster anions (n = 1-6) obtained by Ar predissociation spectroscopy. The experimental spectra are compared with predicted spectra from density functional theory calculations. The OH groups of the water ligands are involved in H-bonds to other water molecules or to the π system of the naphthalene anion, which accommodates the excess electron. The interactions in the water network are generally found to be more important than those between water molecules and the ion. For 2 ≤ n ≤ 4 the water molecules form single layer water networks on one side of the naphthalene anion, while for n = 5 and 6, cage and multilayer structures become more energetically favorable. For cluster sizes with more than 3 water molecules, multiple conformers are likely to be responsible for the experimental spectra.

  1. Temporal and spatial assessment of river surface water quality using multivariate statistical techniques: a study in Can Tho City, a Mekong Delta area, Vietnam.

    PubMed

    Phung, Dung; Huang, Cunrui; Rutherford, Shannon; Dwirahmadi, Febi; Chu, Cordia; Wang, Xiaoming; Nguyen, Minh; Nguyen, Nga Huy; Do, Cuong Manh; Nguyen, Trung Hieu; Dinh, Tuan Anh Diep

    2015-05-01

    The present study is an evaluation of temporal/spatial variations of surface water quality using multivariate statistical techniques, comprising cluster analysis (CA), principal component analysis (PCA), factor analysis (FA) and discriminant analysis (DA). Eleven water quality parameters were monitored at 38 different sites in Can Tho City, a Mekong Delta area of Vietnam from 2008 to 2012. Hierarchical cluster analysis grouped the 38 sampling sites into three clusters, representing mixed urban-rural areas, agricultural areas and industrial zone. FA/PCA resulted in three latent factors for the entire research location, three for cluster 1, four for cluster 2, and four for cluster 3 explaining 60, 60.2, 80.9, and 70% of the total variance in the respective water quality. The varifactors from FA indicated that the parameters responsible for water quality variations are related to erosion from disturbed land or inflow of effluent from sewage plants and industry, discharges from wastewater treatment plants and domestic wastewater, agricultural activities and industrial effluents, and contamination by sewage waste with faecal coliform bacteria through sewer and septic systems. Discriminant analysis (DA) revealed that nephelometric turbidity units (NTU), chemical oxygen demand (COD) and NH₃ are the discriminating parameters in space, affording 67% correct assignation in spatial analysis; pH and NO₂ are the discriminating parameters according to season, assigning approximately 60% of cases correctly. The findings suggest a possible revised sampling strategy that can reduce the number of sampling sites and the indicator parameters responsible for large variations in water quality. This study demonstrates the usefulness of multivariate statistical techniques for evaluation of temporal/spatial variations in water quality assessment and management.

  2. Water oxidation by size selected Co 27 clusters supported on Fe 2O 3

    DOE PAGES

    Pellin, Michael J.; Riha, Shannon C.; Tyo, Eric C.; ...

    2016-09-22

    The complexity of the water oxidation reaction makes understanding the role of individual catalytic sites critical to improving the process. Here, size-selected 27-atom cobalt clusters (Co 27) deposited on hematite (Fe 2O 3) anodes were tested for water oxidation activity. The uniformity of these anodes allows measurement of the activity of catalytic sites of well-defined nuclearity and known density. Grazing incidence X-ray absorption near-edge spectroscopy (GIXANES) characterization of the anodes before and after electrochemical cycling demonstrates that these Co 27 clusters are stable to dissolution even in the harsh water oxidation electrochemical environment. They are also stable under illumination atmore » the equivalent of 0.4suns irradiation. The clusters show turnover rates for water oxidation that are comparable or higher than those reported for Pd- and Co-based materials or for hematite. The support for the Co 27 clusters is Fe 2O 3 grown by atomic layer deposition on a Si chip. We have chosen to deposit a Fe2O3 layer that is only a few unit cells thick (2nm), to remove complications related to exciton diffusion. We find that the electrocatalytic and the photoelectrocatalytic activity of the Co 27/Fe 2O 3 material is significantly improved when the samples are annealed (with the clusters already deposited). Lastly, given that the support is thin and that the cluster deposition density is equivalent to approximately 5% of an atomic monolayer, we suggest that annealing may significantly improve the exciton diffusion from the support to the catalytic moiety.« less

  3. Hydration of Atmospheric Molecular Clusters: Systematic Configurational Sampling.

    PubMed

    Kildgaard, Jens; Mikkelsen, Kurt V; Bilde, Merete; Elm, Jonas

    2018-05-09

    We present a new systematic configurational sampling algorithm for investigating the potential energy surface of hydrated atmospheric molecular clusters. The algo- rithm is based on creating a Fibonacci sphere around each atom in the cluster and adding water molecules to each point in 9 different orientations. To allow the sam- pling of water molecules to existing hydrogen bonds, the cluster is displaced along the hydrogen bond and a water molecule is placed in between in three different ori- entations. Generated redundant structures are eliminated based on minimizing the root mean square distance (RMSD) of different conformers. Initially, the clusters are sampled using the semiempirical PM6 method and subsequently using density func- tional theory (M06-2X and ωB97X-D) with the 6-31++G(d,p) basis set. Applying the developed algorithm we study the hydration of sulfuric acid with up to 15 water molecules. We find that the additions of the first four water molecules "saturate" the sulfuric acid molecule and are more thermodynamically favourable than the addition of water molecule 5-15. Using the large generated set of conformers, we assess the performance of approximate methods (ωB97X-D, M06-2X, PW91 and PW6B95-D3) in calculating the binding energies and assigning the global minimum conformation compared to high level CCSD(T)-F12a/VDZ-F12 reference calculations. The tested DFT functionals systematically overestimates the binding energies compared to cou- pled cluster calculations, and we find that this deficiency can be corrected by a simple scaling factor.

  4. Optimizing disinfection by-product monitoring points in a distribution system using cluster analysis.

    PubMed

    Delpla, Ianis; Florea, Mihai; Pelletier, Geneviève; Rodriguez, Manuel J

    2018-06-04

    Trihalomethanes (THMs) and Haloacetic Acids (HAAs) are the main groups detected in drinking water and are consequently strictly regulated. However, the increasing quantity of data for disinfection byproducts (DBPs) produced from research projects and regulatory programs remains largely unexploited, despite a great potential for its use in optimizing drinking water quality monitoring to meet specific objectives. In this work, we developed a procedure to optimize locations and periods for DBPs monitoring based on a set of monitoring scenarios using the cluster analysis technique. The optimization procedure used a robust set of spatio-temporal monitoring results on DBPs (THMs and HAAs) generated from intensive sampling campaigns conducted in a residential sector of a water distribution system. Results shows that cluster analysis allows for the classification of water quality in different groups of THMs and HAAs according to their similarities, and the identification of locations presenting water quality concerns. By using cluster analysis with different monitoring objectives, this work provides a set of monitoring solutions and a comparison between various monitoring scenarios for decision-making purposes. Finally, it was demonstrated that the data from intensive monitoring of free chlorine residual and water temperature as DBP proxy parameters, when processed using cluster analysis, could also help identify the optimal sampling points and periods for regulatory THMs and HAAs monitoring. Copyright © 2018 Elsevier Ltd. All rights reserved.

  5. Investigating Phase-Change-Induced Flow in Gas Diffusion Layers in Fuel Cells with X-ray Computed Tomography

    DOE PAGES

    Shum, Andrew D.; Parkinson, Dilworth Y.; Xiao, Xianghui; ...

    2017-10-07

    The performance of polymer-electrolyte fuel cells is heavily dependent on proper management of liquid water. One particular reason is that liquid water can collect in the gas diffusion layers (GDLs) blocking the reactant flow to the catalyst layer. This results in increased mass-transport losses. At higher temperatures, evaporation of water becomes a dominant water-removal mechanism and specifically phase-change-induced (PCI) flow is present due to thermal gradients. This study used synchrotron based micro X-ray computed tomography (CT) to visualize and quantify the water distribution within gas diffusion layers subject to a thermal gradient. Plotting saturation as a function of through-plane distancemore » quantitatively shows water redistribution, where water evaporates at hotter locations and condenses in colder locations. The morphology of the 2 GDLs on the micro-scale, as well as evaporating water clusters, are resolved, indicating that the GDL voids are slightly prolate, whereas water clusters are oblate. From the mean radii of water distributions and visual inspection, it is observed that larger water clusters evaporate faster than smaller ones.« less

  6. A New Bis(aquated) High Relaxivity Mn(II) Complex as an Alternative to Gd(III)-Based MRI Contrast Agent.

    PubMed

    Phukan, Bedika; Mukherjee, Chandan; Goswami, Upashi; Sarmah, Amrit; Mukherjee, Subhajit; Sahoo, Suban K; Moi, Sankar Ch

    2018-03-05

    Disclosed here are a piperazine, a pyridine, and two carboxylate groups containing pentadentate ligand H 2 pmpa and its corresponding water-soluble Mn(II) complex (1). DFT-based structural optimization implied that the complex had pentagonal bipyramidal geometry where the axial positions were occupied by two water molecules, and the equatorial plane was constituted by the ligand ON 3 O donor set. Thus, a bis(aquated) disc-like Mn(II) complex has been synthesized. The complex showed higher stability compared with Mn(II)-EDTA complex [log K MnL = 14.29(3)] and showed a very high r 1 relaxivity value of 5.88 mM -1 s -1 at 1.41 T, 25 °C, and pH = 7.4. The relaxivity value remained almost unaffected by the pH of the medium in the range of 6-10. Although the presence of 200 equiv of fluoride and bicarbonate anions did not affect the relaxivity value appreciably, an increase in the value was noticed in the presence of phosphate anion due to slow tumbling of the complex. Cell viability measurements, as well as phantom MR images using clinical MRI imager, consolidated the possible candidature of complex 1 as a positive contrast agent.

  7. Renormalized coupled cluster approaches in the cluster-in-molecule framework: predicting vertical electron binding energies of the anionic water clusters (H2O)(n)(-).

    PubMed

    Xu, Peng; Gordon, Mark S

    2014-09-04

    Anionic water clusters are generally considered to be extremely challenging to model using fragmentation approaches due to the diffuse nature of the excess electron distribution. The local correlation coupled cluster (CC) framework cluster-in-molecule (CIM) approach combined with the completely renormalized CR-CC(2,3) method [abbreviated CIM/CR-CC(2,3)] is shown to be a viable alternative for computing the vertical electron binding energies (VEBE). CIM/CR-CC(2,3) with the threshold parameter ζ set to 0.001, as a trade-off between accuracy and computational cost, demonstrates the reliability of predicting the VEBE, with an average percentage error of ∼15% compared to the full ab initio calculation at the same level of theory. The errors are predominantly from the electron correlation energy. The CIM/CR-CC(2,3) approach provides the ease of a black-box type calculation with few threshold parameters to manipulate. The cluster sizes that can be studied by high-level ab initio methods are significantly increased in comparison with full CC calculations. Therefore, the VEBE computed by the CIM/CR-CC(2,3) method can be used as benchmarks for testing model potential approaches in small-to-intermediate-sized water clusters.

  8. Experimental proof of the existence of water clusters in fullerene-like PrF3 nanoparticles

    NASA Astrophysics Data System (ADS)

    Alakshin, E. M.; Blokhin, D. S.; Sabitova, A. M.; Klochkov, A. V.; Klochkov, V. V.; Kono, K.; Korableva, S. L.; Tagirov, M. S.

    2012-10-01

    Synthesized fullerene-like nanoparticles of the Van Vleck paramagnet PrF3 have been studied by nuclear magnetic resonance cryoporometry. Water clusters have been discovered in the internal cavities of the nanoparticles. The analysis of the experimental data indicates that the cluster radius is 1-2.3 nm. The obtained data agree well with the high-resolution transmission electron microscopy data.

  9. On the applicability of one- and many-electron quantum chemistry models for hydrated electron clusters

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

    Turi, László, E-mail: turi@chem.elte.hu

    2016-04-21

    We evaluate the applicability of a hierarchy of quantum models in characterizing the binding energy of excess electrons to water clusters. In particular, we calculate the vertical detachment energy of an excess electron from water cluster anions with methods that include one-electron pseudopotential calculations, density functional theory (DFT) based calculations, and ab initio quantum chemistry using MP2 and eom-EA-CCSD levels of theory. The examined clusters range from the smallest cluster size (n = 2) up to nearly nanosize clusters with n = 1000 molecules. The examined cluster configurations are extracted from mixed quantum-classical molecular dynamics trajectories of cluster anions withmore » n = 1000 water molecules using two different one-electron pseudopotenial models. We find that while MP2 calculations with large diffuse basis set provide a reasonable description for the hydrated electron system, DFT methods should be used with precaution and only after careful benchmarking. Strictly tested one-electron psudopotentials can still be considered as reasonable alternatives to DFT methods, especially in large systems. The results of quantum chemistry calculations performed on configurations, that represent possible excess electron binding motifs in the clusters, appear to be consistent with the results using a cavity structure preferring one-electron pseudopotential for the hydrated electron, while they are in sharp disagreement with the structural predictions of a non-cavity model.« less

  10. On the applicability of one- and many-electron quantum chemistry models for hydrated electron clusters

    NASA Astrophysics Data System (ADS)

    Turi, László

    2016-04-01

    We evaluate the applicability of a hierarchy of quantum models in characterizing the binding energy of excess electrons to water clusters. In particular, we calculate the vertical detachment energy of an excess electron from water cluster anions with methods that include one-electron pseudopotential calculations, density functional theory (DFT) based calculations, and ab initio quantum chemistry using MP2 and eom-EA-CCSD levels of theory. The examined clusters range from the smallest cluster size (n = 2) up to nearly nanosize clusters with n = 1000 molecules. The examined cluster configurations are extracted from mixed quantum-classical molecular dynamics trajectories of cluster anions with n = 1000 water molecules using two different one-electron pseudopotenial models. We find that while MP2 calculations with large diffuse basis set provide a reasonable description for the hydrated electron system, DFT methods should be used with precaution and only after careful benchmarking. Strictly tested one-electron psudopotentials can still be considered as reasonable alternatives to DFT methods, especially in large systems. The results of quantum chemistry calculations performed on configurations, that represent possible excess electron binding motifs in the clusters, appear to be consistent with the results using a cavity structure preferring one-electron pseudopotential for the hydrated electron, while they are in sharp disagreement with the structural predictions of a non-cavity model.

  11. Global minimum-energy structure and spectroscopic properties of I2(*-) x n H2O clusters: a Monte Carlo simulated annealing study.

    PubMed

    Pathak, Arup Kumar; Mukherjee, Tulsi; Maity, Dilip Kumar

    2010-01-18

    The vibrational (IR and Raman) and photoelectron spectral properties of hydrated iodine-dimer radical-anion clusters, I(2)(*-) x n H(2)O (n=1-10), are presented. Several initial guess structures are considered for each size of cluster to locate the global minimum-energy structure by applying a Monte Carlo simulated annealing procedure including spin-orbit interaction. In the Raman spectrum, hydration reduces the intensity of the I-I stretching band but enhances the intensity of the O-H stretching band of water. Raman spectra of more highly hydrated clusters appear to be simpler than the corresponding IR spectra. Vibrational bands due to simultaneous stretching vibrations of O-H bonds in a cyclic water network are observed for I(2)(*-) x n H(2)O clusters with n > or = 3. The vertical detachment energy (VDE) profile shows stepwise saturation that indicates closing of the geometrical shell in the hydrated clusters on addition of every four water molecules. The calculated VDE of finite-size small hydrated clusters is extrapolated to evaluate the bulk VDE value of I(2)(*-) in aqueous solution as 7.6 eV at the CCSD(T) level of theory. Structure and spectroscopic properties of these hydrated clusters are compared with those of hydrated clusters of Cl(2)(*-) and Br(2)(*-).

  12. Interaction of boron cluster ions with water: Single collision dynamics and sequential etching

    NASA Astrophysics Data System (ADS)

    Hintz, Paul A.; Ruatta, Stephen A.; Anderson, Scott L.

    1990-01-01

    Reactions of mass-selected, cooled, boron cluster ions (B+n, n=1-14) with water have been studied for collision energies from 0.1 to 6.0 eV. Most work was done with D2O, however isotope effects were examined for selected reactant cluster ions. For all size clusters there are exoergic product channels, which in most cases have no activation barriers. Cross sections are generally large, however there are fluctuations with cluster size in total reactivity, collision energy dependences, and in product distributions. For small cluster ions, there is a multitude of product channels. For clusters larger than B+6, the product distributions are dominated by a single channel: Bn-1D++DBO. Under multiple collision conditions, the primary products undergo a remarkable sequence of secondary ``etching'' reactions. As these occur, boron atoms are continuously replaced by hydrogen, and the intermediate products retain the composition: Bn-mH+m. This highly efficient chemistry appears to continue unchanged as the composition changes from pure boron to mostly hydrogen. Comparison of these results is made with boron cluster ion reactions with O2 and D2, as well as reactions with water of aluminum and silicon cluster ions. Some discussion is given of the thermochemistry for these reactions, and a possible problem with the thermochemical data in the BOD/DBO system is discussed.

  13. Fluid intake patterns of children and adolescents: results of six Liq.In7 national cross-sectional surveys.

    PubMed

    Morin, C; Gandy, J; Brazeilles, R; Moreno, L A; Kavouras, S A; Martinez, H; Salas-Salvadó, J; Bottin, J; Guelinckx, Isabelle

    2018-06-01

    This study aimed to identify and characterize patterns of fluid intake in children and adolescents from six countries: Argentina, Brazil, China, Indonesia, Mexico and Uruguay. Data on fluid intake volume and type amongst children (4-9 years; N = 1400) and adolescents (10-17 years; N = 1781) were collected using the validated 7-day fluid-specific record (Liq.In 7 record). To identify relatively distinct clusters of subjects based on eight fluid types (water, milk and its derivatives, hot beverages, sugar-sweetened beverages (SSB), 100% fruit juices, artificial/non-nutritive sweetened beverages, alcoholic beverages, other beverages), a cluster analysis (partitioning around k-medoids algorithm) was used. Clusters were then characterized according to their socio-demographics and lifestyle indicators. The six interpretable clusters identified were: low drinkers-SSB (n 523), low drinkers-water and milk (n 615), medium mixed drinkers (n 914), high drinkers-SSB (n 513), high drinkers-water (n 352) and very high drinkers-water (n 264). Country of residence was the dominant characteristic, followed by socioeconomic level, in all six patterns. This analysis showed that consumption of water and SSB were the primary drivers of the clusters. In addition to country, socio-demographic and lifestyle factors played a role in determining the characteristics of each cluster. This information highlights the need to target interventions in particular populations aimed at changing fluid intake behavior and improving health in children and adolescents.

  14. Uranium hydrogeochemical and stream sediment reconnaissance of the Albuquerque NTMS Quadrangle, New Mexico, including concentrations of forty-three additional elements

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

    Maassen, L.W.; Bolivar, S.L.

    1979-06-01

    The Los Alamos Scientific Laboratory conducted a hydrogeochemical and stream sediment reconnaissance for uranium. Totals of 408 water and 1538 sediment samples were collected from 1802 locations over a 20 100-km/sup 2/ area at an average density of one location per 11 km/sup 2/. Water samples were collected from springs, wells, and streams; sediments samples were collected predominantly from streams, but also from springs. All water samples were analyzed for uranium and 12 other elements. Sediment samples were analyzed for uranium and 42 additional elements. The uranium concentrations in water samples range from below the detection limit of 0.02 ppBmore » to 194.06 ppB. The mean uranium concentration for all water types containing < 40 ppB uranium is 1.98 ppB. Six samples contained uranium concentrations > 40.00 ppB. Well waters have the highest mean uranium concentration; spring waters have the lowest. Clusters of water samples that contain anomalous uranium concentrations are delineated in nine areas. Sediments collected from the quadrangle have uranium concentrations that range between 0.63 ppM and 28.52 ppM, with a mean for all sediments of 3.53 ppM. Eight areas containing clusters of sediments with anomalous uranium concentrations are delineated. One cluster contains sample locations within the Ambrosia Lake uranium district. Five clusters of sediment samples with anomalous uranium concentrations were collected from streams that drain the Jemez volcanic field. Another cluster defines an area just northeast of Albuquerque where streams drain Precambrian rocks, predominantly granites, of the Sandia Mountains. The last cluster, consisting of spring sediments from Mesa Portales, was collected near the contact of the Tertiary Ojo Alamo sandstone with underlying Cretaceous sediments. Sediments from these springs exhibit some of the highest uranium values reported and are associated with high uranium/thorium ratios.« less

  15. Small Water Cluster Cations

    NASA Astrophysics Data System (ADS)

    Novakovskaya, Yu. V.; Stepanov, N. F.

    Structures of water cluster cations (H_{2}O)^{+}_{n} with n ≤ 5 are optimized at the unrestricted Hartree-Fock level with the 4 - 31 + +G** basis set. Energetic characteristics of the cations are then estimated taking into account the second order perturbation corrections (MP2). After the electron detachment from a neutral cluster, the structure of the latter substantially changes, so that OH and H3O+ fragments can be distinguished in it. In some cations H3O+ is so strongly bonded to water molecules that it is reasonable to speak of the [H2n-1On-1]+ fragments. According to the position of OH, the structures form two groups. In one group, OH acts exclusively as the proton acceptor in H-bonds with water molecules, thus being terminal in the chain-like structures; in the other group it is directly bonded to H3O and, as a proton donor, forms an H-bond with water molecule. Cluster cations do not tend to dissociate into the fragments. However, an external influence of ≤ 0.4 eV is sufficient for the cations of the first group to dissociate into a free OH radical and a protonated cluster H+(H2O)n-1. Extrapolation of the calculated adiabatic ionization potentials of the water clusters to n → ∞ provides a value of 8.6 eV, which can be considered as an estimation of the electron work function of water. This value is close to the experimental photoelectric thresholds of amorphous ice (8.7 ± 0.1 eV) and water (9.39 ± 0.3 eV). Solvation of the electron lowers the value, and an energy of 7 eV can be sufficient for initiating conductivity. This prediction is in accord with the experiment: irradiating ice with ultraviolet light of the photon energy 6.5-6.8 eV initiates photoconductivity, and hydrogen peroxide and H3O+ ions are observed.

  16. 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

  17. Country clustering applied to the water & sanitation sector: a new tool with potential applications in research & policy

    PubMed Central

    Onda, Kyle; Crocker, Jonny; Kayser, Georgia Lyn; Bartram, Jamie

    2013-01-01

    The fields of global health and international development commonly cluster countries by geography and income to target resources and describe progress. For any given sector of interest, a range of relevant indicators can serve as a more appropriate basis for classification. We create a new typology of country clusters specific to the water and sanitation (WatSan) sector based on similarities across multiple WatSan-related indicators. After a literature review and consultation with experts in the WatSan sector, nine indicators were selected. Indicator selection was based on relevance to and suggested influence on national water and sanitation service delivery, and to maximize data availability across as many countries as possible. A hierarchical clustering method and a gap statistic analysis were used to group countries into a natural number of relevant clusters. Two stages of clustering resulted in five clusters, representing 156 countries or 6.75 billion people. The five clusters were not well explained by income or geography, and were unique from existing country clusters used in international development. Analysis of these five clusters revealed that they were more compact and well separated than United Nations and World Bank country clusters. This analysis and resulting country typology suggest that previous geography- or income-based country groupings can be improved upon for applications in the WatSan sector by utilizing globally available WatSan-related indicators. Potential applications include guiding and discussing research, informing policy, improving resource targeting, describing sector progress, and identifying critical knowledge gaps in the WatSan sector. PMID:24054545

  18. Calculating the Areas of Polygons with a Smartphone Light Sensor

    ERIC Educational Resources Information Center

    Kapucu, Serkan; Simsek, Mertkan; Öçal, Mehmet Fatih

    2017-01-01

    This study explores finding the areas of polygons with a smartphone light sensor. A square and an irregular pentagon were chosen as our polygons. During the activity, the LED light was placed at the vertices of our polygons, and the illuminance values of this LED light were detected by the smartphone light sensor. The smartphone was placed on a…

  19. U.S.-China Military Contacts: Issues for Congress

    DTIC Science & Technology

    2012-03-01

    the next S &ED in Beijing in May 2010, the Pentagon sent the Assistant Secretary of Defense for Asian and Pacific Security Affairs and the PACOM...sanctions, contacts, and reporting requirements • Obtain and review the Department of Defense (DOD)’ s plan for upcoming mil- to-mil contacts...Principal Director for Asian and Pacific Affairs at the Office of the Secretary

  20. 20 Years Later: Professional Military Education. Testimony before the Sub-Committee on Oversight and Investigations, Armed Services Committee, United States House of Representatives

    ERIC Educational Resources Information Center

    Carafano, James

    2009-01-01

    "The Pentagon is currently undertaking a congressionally mandated Quadrennial Defense Review (QDR) of strategy, force structure, missions, and resources. One issue that should be on the table is defining professional military education requirements. The current system is inadequate. The Department of Defense (DOD) should restructure it to…

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