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Sample records for small water clusters

  1. GW and Bethe-Salpeter study of small water clusters

    Energy Technology Data Exchange (ETDEWEB)

    Blase, Xavier, E-mail: xavier.blase@neel.cnrs.fr; Boulanger, Paul [CNRS, Institut NEEL, F-38042 Grenoble (France); Bruneval, Fabien [CEA, DEN, Service de Recherches de Métallurgie Physique, F-91191 Gif-sur-Yvette (France); Fernandez-Serra, Marivi [Department of Physics and Astronomy, Stony Brook University, Stony Brook, New York 11794-3800 (United States); Institute for Advanced Computational Sciences, Stony Brook University, Stony Brook, New York 11794-3800 (United States); Duchemin, Ivan [INAC, SP2M/L-Sim, CEA/UJF Cedex 09, 38054 Grenoble (France)

    2016-01-21

    We study within the GW and Bethe-Salpeter many-body perturbation theories the electronic and optical properties of small (H{sub 2}O){sub n} water clusters (n = 1-6). Comparison with high-level CCSD(T) Coupled-Cluster at the Single Double (Triple) levels and ADC(3) Green’s function third order algebraic diagrammatic construction calculations indicates that the standard non-self-consistent G{sub 0}W{sub 0}@PBE or G{sub 0}W{sub 0}@PBE0 approaches significantly underestimate the ionization energy by about 1.1 eV and 0.5 eV, respectively. Consequently, the related Bethe-Salpeter lowest optical excitations are found to be located much too low in energy when building transitions from a non-self-consistent G{sub 0}W{sub 0} description of the quasiparticle spectrum. Simple self-consistent schemes, with update of the eigenvalues only, are shown to provide a weak dependence on the Kohn-Sham starting point and a much better agreement with reference calculations. The present findings rationalize the theory to experiment possible discrepancies observed in previous G{sub 0}W{sub 0} and Bethe-Salpeter studies of bulk water. The increase of the optical gap with increasing cluster size is consistent with the evolution from gas to dense ice or water phases and results from an enhanced screening of the electron-hole interaction.

  2. Vacuum-ultraviolet (VUV) photoionization of small methanol and methanol-water clusters

    International Nuclear Information System (INIS)

    Ahmed, Musahid; Ahmed, Musahid; Wilson, Kevin R.; Belau, Leonid; Kostko, Oleg

    2008-01-01

    In this work we report on the vacuum-ultraviolet (VUV) photoionization of small methanol and methanol-water clusters. Clusters of methanol with water are generated via co-expansion of the gas phase constituents in a continuous supersonic jet expansion of methanol and water seeded in Ar. The resulting clusters are investigated by single photon ionization with tunable vacuum ultraviolet synchrotron radiation and mass analyzed using reflectron mass spectrometry. Protonated methanol clusters of the form (CH3OH)nH + (n=1-12) dominate the mass spectrum below the ionization energy of the methanol monomer. With an increase in water concentration, small amounts of mixed clusters of the form (CH3OH)n(H2O)H + (n=2-11) are detected. The only unprotonated species observed in this work are the methanol monomer and dimer. Appearance energies are obtained from the photoionization efficiency (PIE) curves for CH3OH +, (CH 3OH)2 +, (CH3OH)nH + (n=1-9), and (CH 3OH)n(H2O)H + (n=2-9 ) as a function of photon energy. With an increase in the water content in the molecular beam, there is an enhancement of photoionization intensity for methanol dimer and protonated methanol monomer at threshold. These results are compared and contrasted to previous experimental observations

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

    Science.gov (United States)

    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.

  4. On small clusters

    International Nuclear Information System (INIS)

    Bernardes, N.

    1984-01-01

    A discussion is presented of zero-point motion effects on the binding energy of a small cluster of identical particles interacting through short range attractive-repulsive forces. The model is appropriate to a discussion of both Van der Waals as well as nuclear forces. (Author) [pt

  5. Investigating the significance of zero-point motion in small molecular clusters of sulphuric acid and water

    International Nuclear Information System (INIS)

    Stinson, Jake L.; Ford, Ian J.; Kathmann, Shawn M.

    2014-01-01

    The nucleation of particles from trace gases in the atmosphere is an important source of cloud condensation nuclei, and these are vital for the formation of clouds in view of the high supersaturations required for homogeneous water droplet nucleation. The methods of quantum chemistry have increasingly been employed to model nucleation due to their high accuracy and efficiency in calculating configurational energies; and nucleation rates can be obtained from the associated free energies of particle formation. However, even in such advanced approaches, it is typically assumed that the nuclei have a classical nature, which is questionable for some systems. The importance of zero-point motion (also known as quantum nuclear dynamics) in modelling small clusters of sulphuric acid and water is tested here using the path integral molecular dynamics method at the density functional level of theory. The general effect of zero-point motion is to distort the mean structure slightly, and to promote the extent of proton transfer with respect to classical behaviour. In a particular configuration of one sulphuric acid molecule with three waters, the range of positions explored by a proton between a sulphuric acid and a water molecule at 300 K (a broad range in contrast to the confinement suggested by geometry optimisation at 0 K) is clearly affected by the inclusion of zero point motion, and similar effects are observed for other configurations

  6. Molecular dynamics simulations to examine structure, energetics, and evaporation/condensation dynamics in small charged clusters of water or methanol containing a single monatomic ion.

    Science.gov (United States)

    Daub, Christopher D; Cann, Natalie M

    2012-11-01

    We study small clusters of water or methanol containing a single Ca(2+), Na(+), or Cl(-) ion with classical molecular dynamics simulations, using models that incorporate polarizability via the Drude oscillator framework. Evaporation and condensation of solvent from these clusters is examined in two systems, (1) for isolated clusters initially prepared at different temperatures and (2) those with a surrounding inert (Ar) gas of varying temperature. We examine these clusters over a range of sizes, from almost bare ions up to 40 solvent molecules. We report data on the evaporation and condensation of solvent from the clusters and argue that the observed temperature dependence of evaporation in the smallest clusters demonstrates that the presence of heated gas alone cannot, in most cases, solely account for bare ion production in electrospray ionization (ESI), neglecting the key contribution of the electric field. We also present our findings on the structure and energetics of the clusters as a function of size. Our data agree well with the abundant literature on hydrated ion clusters and offer some novel insight into the structure of methanol and ion clusters, especially those with a Cl(-) anion, where we observe the presence of chain-like structures of methanol molecules. Finally, we provide some data on the reparameterizations necessary to simulate ions in methanol using the separately developed Drude oscillator models for methanol and for ions in water.

  7. Electron localization in water clusters

    International Nuclear Information System (INIS)

    Landman, U.; Barnett, R.N.; Cleveland, C.L.; Jortner, J.

    1987-01-01

    Electron attachment to water clusters was explored by the quantum path integral molecular dynamics method, demonstrating that the energetically favored localization mode involves a surface state of the excess electron, rather than the precursor of the hydrated electron. The cluster size dependence, the energetics and the charge distribution of these novel electron-cluster surface states are explored. 20 refs., 2 figs., 1 tab

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

    Science.gov (United States)

    Santra, Biswajit; Michaelides, Angelos; Scheffler, Matthias

    2007-11-01

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

  9. DFT Calculation of IR Absorption Spectra for PCE-nH2O, TCE-nH2O, DCE-nH2O, VC-nH2O for Small and Water-Dominated Molecular Clusters

    Science.gov (United States)

    2017-10-31

    VC-nH2O for Small and Water-Dominated Molecular Clusters October 31, 2017 Approved for public release; distribution is unlimited. L. Huang S.g...Calculation of IR Absorption Spectra for PCE-nH2O, TCE-nH2O, DCE-nH2O, VC-nH2O for Small and Water-Dominated Molecular Clusters L. Huang,1 S.G...nH2O molecular clusters using density function theory (DFT). DFT can provide interpretation of absorption spectra with respect to molecular

  10. Photoabsorption of small sodium and magnesium clusters

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Solov'yov, Andrey V.; Greiner, Walter

    2004-01-01

    We predict the strong enhancement in the photoabsorption of small Mg clusters in the region of 4-5 eV due to the resonant excitation of the plasmon oscillations of cluster electrons. The photoabsorption spectra for neutral Mg clusters consisting of up to N=11 atoms have been calculated using it ab...... initio framework based on the time dependent density functional theory (TDDFT). The nature of predicted resonances has been elucidated by comparison of the results of the it ab initio calculations with the results of the classical Mie theory. The splitting of the plasmon resonances caused by the cluster...

  11. Optical response of small magnesium clusters

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Solov'yov, Andrey V.; Greiner, Walter

    2004-01-01

    We predict strong enhancement in the photoabsorption of small Mg clusters in the region of 4–5 eV due to the resonant excitation of the plasmon oscillations of cluster electrons. Photoabsorption spectra for neutral Mg clusters consisting of up to N = 11 atoms have been calculated using an ab initio...... framework based on the time-dependent density functional theory (TDDFT). The nature of predicted resonances has been elucidated by comparison of the results of the an ab initio calculations with the results of the classical Mie theory. The splitting of the plasmon resonances caused by the cluster...

  12. Computed structure of small benzene clusters

    NARCIS (Netherlands)

    van de Waal, B.W.

    1986-01-01

    The structures of small benzene clusters (C6H6)n, n = 2–7, have been calculated employing potential-energy minimization with respect to molecular translational and rotational coordinates, using exp-6-1 non-bonded atom-atom potential functions. The influence of the adopted point-charge model is

  13. How are small endohedral silicon clusters stabilized?

    Science.gov (United States)

    Avaltroni, Fabrice; Steinmann, Stephan N; Corminboeuf, Clémence

    2012-11-21

    Clusters in the (Be, B, C)@Si(n)((0,1,2+)) (n = 6-10) series, isoelectronic to Si(n)(2-), present multiple symmetric structures, including rings, cages and open structures, which the doping atom stabilizes using contrasting bonding mechanisms. The most striking feature of these clusters is the absence of electron transfer (for Be) or even the inversion (for B and C) in comparison to classic endohedral metallofullerenes (e.g. from the outer frameworks towards the enclosed atom). The relatively small cavity of the highly symmetric Si(8) cubic cage benefits more strongly from the encapsulation of a boron atom than from the insertion of a too large beryllium atom. Overall, the maximization of multicenter-type bonding, as visualized by the Localized Orbital Locator (LOL), is the key to the stabilization of the small Si(n) cages. Boron offers the best balance between size, electronegativity and delocalized bonding pattern when compared to beryllium and carbon.

  14. Water Cluster Leaders Meeting Summary Report 2016

    Science.gov (United States)

    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...

  15. Water Loss in Small Settlements

    OpenAIRE

    Mindaugas Rimeika; Anželika Jurkienė

    2014-01-01

    The main performance indicators of a water supply system include the quality and safety of water, continuous work, relevant pressure and small water loss. The majority of foreign and local projects on reducing water loss have been carried out in the water supply systems of metropolitans; however, the specificity of small settlements differs from that of big cities. Differences can be observed not only in the development of infrastructure and technical indicators but also in the features of wa...

  16. On the electronic and geometrical structures of small atomic clusters

    International Nuclear Information System (INIS)

    Malrieu, J.P.; Maynau, D.

    1987-01-01

    This paper recalls the main challenges and difficulties of the theoretical study of small clusters of atoms. It briefly summarizes some informations concerning rare-gas clusters and clusters of normal elements such as C or Si. The main discussion is devoted to the small clusters of the simplest metal (Li), comparing the agreement and discrepancies between two crude models - the jellium model and the tight-binding one - with the most refined ab initio calculations. 28 refs

  17. Rapid mass segregation in small stellar clusters

    Science.gov (United States)

    Spera, Mario; Capuzzo-Dolcetta, Roberto

    2017-12-01

    In this paper we focus our attention on small-to-intermediate N-body systems that are, initially, distributed uniformly in space and dynamically `cool' (virial ratios Q=2T/|Ω| below ˜0.3). In this work, we study the mass segregation that emerges after the initial violent dynamical evolution. At this scope, we ran a set of high precision N-body simulations of isolated clusters by means of HiGPUs, our direct summation N-body code. After the collapse, the system shows a clear mass segregation. This (quick) mass segregation occurs in two phases: the first shows up in clumps originated by sub-fragmentation before the deep overall collapse; this segregation is partly erased during the deep collapse to re-emerge, abruptly, during the second phase, that follows the first bounce of the system. In this second stage, the proper clock to measure the rate of segregation is the dynamical time after virialization, which (for cold and cool systems) may be significantly different from the crossing time evaluated from initial conditions. This result is obtained for isolated clusters composed of stars of two different masses (in the ratio mh/ml=2), at varying their number ratio, and is confirmed also in presence of a massive central object (simulating a black hole of stellar size). Actually, in stellar systems starting their dynamical evolution from cool conditions, the fast mass segregation adds to the following, slow, secular segregation which is collisionally induced. The violent mass segregation is an effect persistent over the whole range of N (128 ≤ N ≤1,024) investigated, and is an interesting feature on the astronomical-observational side, too. The semi-steady state reached after virialization corresponds to a mass segregated distribution function rather than that of equipartition of kinetic energy per unit mass as it should result from violent relaxation.

  18. Urban Waters Small Grants 101

    Science.gov (United States)

    General information on Urban Waters Small Grants is provided in this document. Grantees are listed by themes, including Environmental Justice, Water Quality, Job Training and Creation, and Green Infrastructure.

  19. Structure of small rare earth clusters

    International Nuclear Information System (INIS)

    Rayane, D.; Benamar, A.; Tribollet, B.; Broyer, M.; Melinon, P.

    1991-01-01

    Rare earth clusters are produced by the inert gas condensation technique. The observed size distribution shows large peaks at n=13, 19, 23, 26, 29, 32, 34, 37, 39, 45, .... The beginning of this sequence (up to 34) has been already observed in argon clusters and recently by our group in barium clusters; this sequence may be interpreted in terms of icosahedral structures corresponding to the addition of caps on a core icosahedron of 13 atoms. (orig.)

  20. Stabilities of protonated water-ammonia clusters

    Science.gov (United States)

    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.

  1. Structure and properties of small sodium clusters

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Solov'yov, Andrey V.; Greiner, Walter

    2002-01-01

    and the results of other theoretical work. We have systematically calculated the optimized geometries of neutral and singly charged sodium clusters having up to 20 atoms, their multipole moments (dipole and quadrupole), static polarizabilities, binding energies per atom, ionization potentials, and frequencies...

  2. Small clusters: Between dynamics and thermodynamics

    Energy Technology Data Exchange (ETDEWEB)

    Berry, R S

    1989-06-01

    The relation between equilibrium properties and dynamical properties, and between the two kinds of descriptions, is explored by examining the dynamics of isomerization of argon clusters. The same general subject, from the viewpoint of ergodicity and chaos is examined through the fractal dimension of the trajectory in phase space and the Kolmogorov entropy.

  3. Structural properties of small rhodium clusters

    Energy Technology Data Exchange (ETDEWEB)

    Soon, Yee Yeen; Yoon, Tiem Leong [School of Physics, Universiti Sains Malaysia, 11800 USM, Penang (Malaysia); Lim, Thong Leng [Faculty of Engineering and Technology, Multimedia University, Melaka Campus, 75450 Melaka (Malaysia)

    2015-04-24

    We report a systematic study of the structural properties of rhodium clusters at the atomistic level. A novel global-minimum search algorithm, known as parallel tempering multicanonical basin hopping plus genetic algorithm (PTMBHGA), is used to obtain the geometrical structures with lowest minima at the semi-empirical level where Gupta potential is used to describe the atomic interaction among the rhodium atoms. These structures are then re-optimized at the density functional theory (DFT) level with exchange-correlation energy approximated by Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA). The structures are optimized for different spin multiplicities. The ones with lowest energies will be taken as ground-state structures. In most cases, we observe only minor changes in the geometry and bond length of the clusters as a result of DFT-level re-optimization. Only in some limited cases, the initial geometries obtained from the PTMBHGA are modified by the re-optimization. The variation of structural properties, such as ground-state geometry, symmetry and binding energy, with respect to the cluster size is studied and agreed well with other results available in the literature.

  4. ARE SMALL-FIRM CLUSTERS EMERGENT PHENOMENA? EVIDENCE FROM ZIMBABWE’S SMALL FURNITURE- MANUFACTURING FIRMS

    Directory of Open Access Journals (Sweden)

    Godfrey MUPONDA

    2014-07-01

    Full Text Available The purpose of this study was to explore the reasons behind the rapid growth and apparent dynamism of Zimbabwe’s small-firm industrial clusters. The hypothesis behind the study was that these small-firm clusters are emergent phenomena. The study analysed the capital utilisation techniques of small firms located in a large industrial cluster in order to determine the factors that lead to the collective efficiency of such firms. The study found that, in comparison with large, stock exchange-listed firms, the cluster environment enables the small firm to operate from a relatively small capital base and also to use its capital more efficiently in creating revenues and profits. The individual firm does not have to invest its capital in a large assets base as this is done by a specialised group of firms within the cluster. Thus, the cluster has the characteristics of an emergent phenomenon.

  5. Integrated spectral study of small angular diameter galactic open clusters

    Science.gov (United States)

    Clariá, J. J.; Ahumada, A. V.; Bica, E.; Pavani, D. B.; Parisi, M. C.

    2017-10-01

    This paper presents flux-calibrated integrated spectra obtained at Complejo Astronómico El Leoncito (CASLEO, Argentina) for a sample of 9 Galactic open clusters of small angular diameter. The spectra cover the optical range (3800-6800 Å), with a resolution of ˜14 Å. With one exception (Ruprecht 158), the selected clusters are projected into the fourth Galactic quadrant (282o evaluate their membership status. The current cluster sample complements that of 46 open clusters previously studied by our group in an effort to gather a spectral library with several clusters per age bin. The cluster spectral library that we have been building is an important tool to tie studies of resolved and unresolved stellar content.

  6. Rotation of small clusters in sheared metallic glasses

    International Nuclear Information System (INIS)

    Delogu, Francesco

    2011-01-01

    Graphical abstract: When a Cu 50 Ti 50 metallic glass is shear-deformed, the irreversible rearrangement of local structures allows the rigid body rotation of clusters. Highlights: → A shear-deformed Cu 50 Ti 50 metallic glass was studied by molecular dynamics. → Atomic displacements occur at irreversible rearrangements of local structures. → The dynamics of such events includes the rigid body rotation of clusters. → Relatively large clusters can undergo two or more complete rotations. - Abstract: Molecular dynamics methods were used to simulate the response of a Cu 50 Ti 50 metallic glass to shear deformation. Attention was focused on the atomic displacements taking place during the irreversible rearrangement of local atomic structures. It is shown that the apparently disordered dynamics of such events hides the rigid body rotation of small clusters. Cluster rotation was investigated by evaluating rotation angle, axis and lifetimes. This permitted to point out that relatively large clusters can undergo two or more complete rotations.

  7. Clustering and segregation of small vacancy clusters near tungsten (0 0 1) surface

    Science.gov (United States)

    Duan, Guohua; Li, Xiangyan; Xu, Yichun; Zhang, Yange; Jiang, Yan; Hao, Congyu; Liu, C. S.; Fang, Q. F.; Chen, Jun-Ling; Luo, G.-N.; Wang, Zhiguang

    2018-01-01

    Nanoporous metals have been shown to exhibit radiation-tolerance due to the trapping of the defects by the surface. However, the behavior of vacancy clusters near the surface is not clear which involves the competition between the self-trapping and segregation of small vacancy clusters (Vn) nearby the surface. In this study, we investigated the energetic and kinetic properties of small vacancy clusters near tungsten (0 0 1) surface by combining molecular statics (MS) calculations and object Kinetic Monte Carlo (OKMC) simulations. Results show that vacancies could be clustered with the reduced formation energy and migration energy of the single vacancy around a cluster as the respective energetic and kinetic driving forces. The small cluster has a migration energy barrier comparable to that for the single vacancy; the migration energy barriers for V1-5 and V7 are 1.80, 1.94, 2.17, 2.78, 3.12 and 3.11 eV, respectively. Clusters and become unstable near surface (0 0 1) and tend to dissociate into the surface. At the operation temperature of 1000 K, the single vacancy, V2, 2 V 3 V3 and V4 were observed to segregate to the surface within a time of one hour. Meanwhile, larger clusters survived near the surface, which could serve as nucleating center for voids near the surface. Our results suggest that under a low radiation dose, surface (0 0 1) could act as a sink for small vacancy clusters, alleviating defect accumulation in the material under a low radiation dose. We also obtained several empirical expressions for the vacancy cluster formation energy, binding energy, and trapping radius as a function of the number of vacancies in the cluster.

  8. Structure and stability of small H clusters on graphene

    DEFF Research Database (Denmark)

    Sljivancanin, Zeljko; Andersen, Mie; Hammer, Bjørk

    2011-01-01

    The structure and stability of small hydrogen clusters adsorbed on graphene is studied by means of density functional theory (DFT) calculations. Clusters containing up to six H atoms are investigated systematically, with the clusters having either all H atoms on one side of the graphene sheet (cis......-clusters) or having the H atoms on both sides in an alternating manner (trans-clusters). The most stable cis-clusters found have H atoms in ortho- and para-positions with respect to each other (two H’s on neighboring or diagonally opposite carbon positions within one carbon hexagon), while the most stable trans......-clusters found have H atoms in ortho-trans-positions with respect to each other (two H’s on neighboring carbon positions, but on opposite sides of the graphene). Very stable trans-clusters with 13–22 H atoms were identified by optimizing the number of H atoms in ortho-trans-positions and thereby the number...

  9. Diffusion escape through a cluster of small absorbing windows

    Energy Technology Data Exchange (ETDEWEB)

    Holcman, D [Department of Mathematics, Weizmann Institute of Science, Rehovot 76100 (Israel); Schuss, Z [Department of Mathematics, Tel-Aviv University, Tel-Aviv 69978 (Israel)

    2008-04-18

    We study the first eigenvalue of the Laplace equation in a bounded domain in R{sup d} (d=2,3) with mixed Neumann-Dirichlet (Zaremba) boundary conditions. The Neumann condition is imposed on most of the boundary and the Dirichlet boundary consists of a cluster of small windows. When the windows are well separated the first eigenvalue is asymptotically the sum of eigenvalues of mixed problems with a single Dirichlet window. However, when two or more Dirichlet windows cluster tightly together they interact nonlinearly. We compare our asymptotic approximation of the eigenvalue to the escape rate of simulated Brownian particles through the small windows.

  10. Development of small scale cluster computer for numerical analysis

    Science.gov (United States)

    Zulkifli, N. H. N.; Sapit, A.; Mohammed, A. N.

    2017-09-01

    In this study, two units of personal computer were successfully networked together to form a small scale cluster. Each of the processor involved are multicore processor which has four cores in it, thus made this cluster to have eight processors. Here, the cluster incorporate Ubuntu 14.04 LINUX environment with MPI implementation (MPICH2). Two main tests were conducted in order to test the cluster, which is communication test and performance test. The communication test was done to make sure that the computers are able to pass the required information without any problem and were done by using simple MPI Hello Program where the program written in C language. Additional, performance test was also done to prove that this cluster calculation performance is much better than single CPU computer. In this performance test, four tests were done by running the same code by using single node, 2 processors, 4 processors, and 8 processors. The result shows that with additional processors, the time required to solve the problem decrease. Time required for the calculation shorten to half when we double the processors. To conclude, we successfully develop a small scale cluster computer using common hardware which capable of higher computing power when compare to single CPU processor, and this can be beneficial for research that require high computing power especially numerical analysis such as finite element analysis, computational fluid dynamics, and computational physics analysis.

  11. Experimental equivalent cluster-size distributions in nano-metric volumes of liquid water

    International Nuclear Information System (INIS)

    Grosswendt, B.; De Nardo, L.; Colautti, P.; Pszona, S.; Conte, V.; Tornielli, G.

    2004-01-01

    Ionisation cluster-size distributions in nano-metric volumes of liquid water were determined for alpha particles at 4.6 and 5.4 MeV by measuring cluster-size frequencies in small gaseous volumes of nitrogen or propane at low gas pressure as well as by applying a suitable scaling procedure. This scaling procedure was based on the mean free ionisation lengths of alpha particles in water and in the gases measured. For validation, the measurements of cluster sizes in gaseous volumes and the cluster-size formation in volumes of liquid water of equivalent size were simulated by Monte Carlo methods. The experimental water-equivalent cluster-size distributions in nitrogen and propane are compared with those in liquid water and show that cluster-size formation by alpha particles in nitrogen or propane can directly be related to those in liquid water. (authors)

  12. Computer simulations of small semiconductor and metal clusters

    International Nuclear Information System (INIS)

    Andreoni, W.

    1991-01-01

    A brief survey is presented of recent simulations of small clusters, made with both ab-initio and classical approaches, with particular emphasis on the application of the Car-Parrinello method. The discussion mainly focusses on the structural properties of a variety of materials and on the effects of temperature. (orig.)

  13. Water clustering on nanostructured iron oxide films

    DEFF Research Database (Denmark)

    Merte, Lindsay Richard; Bechstein, Ralf; Peng, G.

    2014-01-01

    , but it is not well-understood how these hydroxyl groups and their distribution on a surface affect the molecular-scale structure at the interface. Here we report a study of water clustering on a moire-structured iron oxide thin film with a controlled density of hydroxyl groups. While large amorphous monolayer...... islands form on the bare film, the hydroxylated iron oxide film acts as a hydrophilic nanotemplate, causing the formation of a regular array of ice-like hexameric nanoclusters. The formation of this ordered phase is localized at the nanometre scale; with increasing water coverage, ordered and amorphous...

  14. Characteristics of multiprocessing MCNP5 on small personal computer clusters

    International Nuclear Information System (INIS)

    Robinson, S M; Mc Conn, R J Jr; Pagh, R T; Schweppe, J E; Siciliano, E R

    2006-01-01

    The feasibility and efficiency of performing MCNP5 calculations with a small, heterogeneous computing cluster built from Microsoft ( R) Windows TM personal computers (PC) are explored. The performance increases that may be expected with such clusters are estimated for cases that typify general radiation-shielding calculations. Our results show that the speed increase from additional slave PCs is nearly linear up to 10 processors. Guidance is given as to the specific advantages of changing various parameters present in the system. Implementing load balancing, and reducing the overhead from the MCNP rendezvous mechanism add to heterogeneous cluster efficiency. Hyper-threading technology and matching the total number of slave processes to the total number of logical processors also yield modest speed increases in the range below 7 processors. Because of the ease of acquisition of heterogeneous desktop computers, and the peak in efficiency at the level of a few physical processors, a strong case is made for the use of small clusters as a tool for producing MCNP5 calculations rapidly, and detailed instructions for constructing such clusters are provided

  15. Monoxides of small terbium clusters: A density functional theory investigation

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, G. L.; Yuan, H. K., E-mail: yhk10@swu.edu.cn; Chen, H.; Kuang, A. L.; Li, Y.; Wang, J. Z.; Chen, J. [School of Physical Science and Technology, Southwest University, Chongqing 400715 (China)

    2014-12-28

    To investigate the effect of oxygen atom on the geometrical structures, electronic, and magnetic properties of small terbium clusters, we carried out the first-principles calculations on Tb{sub n}O (n = 1-14) clusters. The capping of an oxygen atom on one trigonal-facet of Tb{sub n} structures is always favored energetically, which can significantly improve the structural stability. The far-infrared vibrational spectroscopies are found to be different from those of corresponding bare clusters, providing a distinct signal to detect the characteristic structures of Tb{sub n}O clusters. The primary effect of oxygen atom on magnetic properties is to change the magnetic orderings among Tb atoms and to reduce small of local magnetic moments of the O-coordinated Tb atoms, both of which serve as the key reasons for the experimental magnetic evolution of an oscillating behavior. These calculations are consistent with, and help to account for, the experimentally observed magnetic properties of monoxide Tb{sub n}O clusters [C. N. Van Dijk et al., J. Appl. Phys. 107, 09B526 (2010)].

  16. Development of a small-scale computer cluster

    Science.gov (United States)

    Wilhelm, Jay; Smith, Justin T.; Smith, James E.

    2008-04-01

    An increase in demand for computing power in academia has necessitated the need for high performance machines. Computing power of a single processor has been steadily increasing, but lags behind the demand for fast simulations. Since a single processor has hard limits to its performance, a cluster of computers can have the ability to multiply the performance of a single computer with the proper software. Cluster computing has therefore become a much sought after technology. Typical desktop computers could be used for cluster computing, but are not intended for constant full speed operation and take up more space than rack mount servers. Specialty computers that are designed to be used in clusters meet high availability and space requirements, but can be costly. A market segment exists where custom built desktop computers can be arranged in a rack mount situation, gaining the space saving of traditional rack mount computers while remaining cost effective. To explore these possibilities, an experiment was performed to develop a computing cluster using desktop components for the purpose of decreasing computation time of advanced simulations. This study indicates that small-scale cluster can be built from off-the-shelf components which multiplies the performance of a single desktop machine, while minimizing occupied space and still remaining cost effective.

  17. Zero point energy of polyhedral water clusters.

    Science.gov (United States)

    Anick, David J

    2005-06-30

    Polyhedral water clusters (PWCs) are cage-like (H2O)n clusters where every O participates in exactly three H bonds. For a database of 83 PWCs, 8 zero point energy (ZPE) was calculated at the B3LYP/6-311++G** level. ZPE correlates negatively with electronic energy (E0): each increase of 1 kcal/mol in E0 corresponds to a decrease of about 0.11 kcal/mol in ZPE. For each n, a set of four connectivity parameters accounts for 98% or more of the variance in ZPE. Linear regression of ZPE against n and this set gives an RMS error of 0.13 kcal/mol. The contributions to ZPE from stretch modes only (ZPE(S)) and from torsional modes only (ZPE(T)) also correlate strongly with E0 and with each other.

  18. The adsorption of helium atoms on small cationic gold clusters.

    Science.gov (United States)

    Goulart, Marcelo; Gatchell, Michael; Kranabetter, Lorenz; Kuhn, Martin; Martini, Paul; Gitzl, Norbert; Rainer, Manuel; Postler, Johannes; Scheier, Paul; Ellis, Andrew M

    2018-04-04

    Adducts formed between small gold cluster cations and helium atoms are reported for the first time. These binary ions, Aun+Hem, were produced by electron ionization of helium nanodroplets doped with neutral gold clusters and were detected using mass spectrometry. For a given value of n, the distribution of ions as a function of the number of added helium atoms, m, has been recorded. Peaks with anomalously high intensities, corresponding to so-called magic number ions, are identified and interpreted in terms of the geometric structures of the underlying Aun+ ions. These features can be accounted for by planar structures for Aun+ ions with n ≤ 7, with the addition of helium having no significant effect on the structures of the underlying gold cluster ions. According to ion mobility studies and some theoretical predictions, a 3-D structure is expected for Au8+. However, the findings for Au8+ in this work are more consistent with a planar structure.

  19. Unbiased structural search of small copper clusters within DFT

    International Nuclear Information System (INIS)

    Cogollo-Olivo, Beatriz H.; Seriani, Nicola; Montoya, Javier A.

    2015-01-01

    Highlights: • We have been able to identify novel metastable structures for small Cu clusters. • We have shown that a linear structure reported for Cu_3 is actually a local maximum. • Some of the structures reported in literature are actually unstable within DFT. • Some of the isomer structures found shows the limits of educated guesses. - Abstract: The atomic structure of small Cu clusters with 3–6 atoms has been investigated by density functional theory and random search algorithm. New metastable structures have been found that lie merely tens of meV/atom above the corresponding ground state, and could therefore be present at thermodynamic equilibrium at room temperature or slightly above. Moreover, we show that the previously proposed linear configuration for Cu_3 is in fact a local maximum of the energy. Finally, we argue that the random search algorithm also provides qualitative information about the attraction basin of each structure in the energy landscape.

  20. Small gold clusters on graphene, their mobility and clustering: a DFT study

    International Nuclear Information System (INIS)

    Amft, Martin; Sanyal, Biplab; Eriksson, Olle; Skorodumova, Natalia V

    2011-01-01

    Motivated by the experimentally observed high mobility of gold atoms on graphene and their tendency to form nanometer-sized clusters, we present a density functional theory study of the ground state structures of small gold clusters on graphene, their mobility and clustering. Our detailed analysis of the electronic structures identifies the opportunity to form strong gold-gold bonds and the graphene-mediated interaction of the pre-adsorbed fragments as the driving forces behind gold's tendency to aggregate on graphene. While clusters containing up to three gold atoms have one unambiguous ground state structure, both gas phase isomers of a cluster with four gold atoms can be found on graphene. In the gas phase the diamond-shaped Au 4 D cluster is the ground state structure, whereas the Y-shaped Au 4 Y becomes the actual ground state when adsorbed on graphene. As we show, both clusters can be produced on graphene by two distinct clustering processes. We also studied in detail the stepwise formation of a gold dimer out of two pre-adsorbed adatoms, as well as the formation of Au 3 . All reactions are exothermic and no further activation barriers, apart from the diffusion barriers, were found. The diffusion barriers of all studied clusters range from 4 to 36 meV only, and are substantially exceeded by the adsorption energies of - 0.1 to - 0.59 eV. This explains the high mobility of Au 1-4 on graphene along the C-C bonds.

  1. Small Drinking Water Systems Communication and Outreach ...

    Science.gov (United States)

    As part of our small drinking water systems efforts, this poster highlights several communications and outreach highlights that EPA's Office of Research and Development and Office of Water have been undertaking in collaboration with states and the Association of State Drinking Water Administrators. To share information at EPA's annual small drinking water systems workshop

  2. Nucleation of Small Silicon Carbide Dust Clusters in AGB Stars

    Energy Technology Data Exchange (ETDEWEB)

    Gobrecht, David; Cristallo, Sergio; Piersanti, Luciano [Osservatorio Astronomico di Teramo, INAF, I-64100 Teramo (Italy); Bromley, Stefan T. [Departament de Cincia de Materials i Química Fisica and Institut de Química Terica i Computacional (IQTCUB),Universitat de Barcelona, E-08028 Barcelona (Spain)

    2017-05-10

    Silicon carbide (SiC) grains are a major dust component in carbon-rich asymptotic giant branch stars. However, the formation pathways of these grains are not fully understood. We calculate ground states and energetically low-lying structures of (SiC){sub n}, n = 1, 16 clusters by means of simulated annealing and Monte Carlo simulations of seed structures and subsequent quantum-mechanical calculations on the density functional level of theory. We derive the infrared (IR) spectra of these clusters and compare the IR signatures to observational and laboratory data. According to energetic considerations, we evaluate the viability of SiC cluster growth at several densities and temperatures, characterizing various locations and evolutionary states in circumstellar envelopes. We discover new, energetically low-lying structures for Si{sub 4}C{sub 4}, Si{sub 5}C{sub 5}, Si{sub 15}C{sub 15}, and Si{sub 16}C{sub 16} and new ground states for Si{sub 10}C{sub 10} and Si{sub 15}C{sub 15}. The clusters with carbon-segregated substructures tend to be more stable by 4–9 eV than their bulk-like isomers with alternating Si–C bonds. However, we find ground states with cage geometries resembling buckminsterfullerens (“bucky-like”) for Si{sub 12}C{sub 12} and Si{sub 16}C{sub 16} and low-lying stable cage structures for n ≥ 12. The latter findings thus indicate a regime of cluster sizes that differ from small clusters as well as from large-scale crystals. Thus—and owing to their stability and geometry—the latter clusters may mark a transition from a quantum-confined cluster regime to a crystalline, solid bulk-material. The calculated vibrational IR spectra of the ground-state SiC clusters show significant emission. They include the 10–13 μ m wavelength range and the 11.3 μm feature inferred from laboratory measurements and observations, respectively, although the overall intensities are rather low.

  3. Density functional study of the bonding in small silicon clusters

    International Nuclear Information System (INIS)

    Fournier, R.; Sinnott, S.B.; DePristo, A.E.

    1992-01-01

    We report the ground electronic state, equilibrium geometry, vibrational frequencies, and binding energy for various isomers of Si n (n = 2--8) obtained with the linear combination of atomic orbitals-density functional method. We used both a local density approximation approach and one with gradient corrections. Our local density approximation results concerning the relative stability of electronic states and isomers are in agreement with Hartree--Fock and Moller--Plesset (MP2) calculations [K. Raghavachari and C. M. Rohlfing, J. Chem. Phys. 89, 2219 (1988)]. The binding energies calculated with the gradient corrected functional are in good agreement with experiment (Si 2 and Si 3 ) and with the best theoretical estimates. Our analysis of the bonding reveals two limiting modes of bonding and classes of silicon clusters. One class of clusters is characterized by relatively large s atomic populations and a large number of weak bonds, while the other class of clusters is characterized by relatively small s atomic populations and a small number of strong bonds

  4. Ionization and Coulomb explosion of small uranium oxide clusters

    International Nuclear Information System (INIS)

    Ross, Matt W; Castleman, A W Jr

    2012-01-01

    Femtosecond pulses are used to study the strong-field ionization and subsequent Coulomb explosion of small uranium oxide clusters. The resulting high atomic charge states are explored as a function of laser intensity and compared to ionization rates calculated using semi-classical tunneling theory with sequential ionization potential values. The gap in laser intensity between saturation intensity values for the 7s, 6d, and 5f orbitals are identified and quantified. Extreme charge states of oxygen up to O 4+ are observed indicating multiple ionization enhancement processes occurring within the clusters. The peak splittings of the atomic charge states are explored and compared to previous results on transition metal oxide species. Participation of the 5f orbitals in bonding is clearly identified based on the saturation intensity dependence of oxygen to uranium metal.

  5. Robustness of cluster synchronous patterns in small-world networks with inter-cluster co-competition balance

    International Nuclear Information System (INIS)

    Zhang, Jianbao; Ma, Zhongjun; Chen, Guanrong

    2014-01-01

    All edges in the classical Watts and Strogatz's small-world network model are unweighted and cooperative (positive). By introducing competitive (negative) inter-cluster edges and assigning edge weights to mimic more realistic networks, this paper develops a modified model which possesses co-competitive weighted couplings and cluster structures while maintaining the common small-world network properties of small average shortest path lengths and large clustering coefficients. Based on theoretical analysis, it is proved that the new model with inter-cluster co-competition balance has an important dynamical property of robust cluster synchronous pattern formation. More precisely, clusters will neither merge nor split regardless of adding or deleting nodes and edges, under the condition of inter-cluster co-competition balance. Numerical simulations demonstrate the robustness of the model against the increase of the coupling strength and several topological variations

  6. Robustness of cluster synchronous patterns in small-world networks with inter-cluster co-competition balance

    Science.gov (United States)

    Zhang, Jianbao; Ma, Zhongjun; Chen, Guanrong

    2014-06-01

    All edges in the classical Watts and Strogatz's small-world network model are unweighted and cooperative (positive). By introducing competitive (negative) inter-cluster edges and assigning edge weights to mimic more realistic networks, this paper develops a modified model which possesses co-competitive weighted couplings and cluster structures while maintaining the common small-world network properties of small average shortest path lengths and large clustering coefficients. Based on theoretical analysis, it is proved that the new model with inter-cluster co-competition balance has an important dynamical property of robust cluster synchronous pattern formation. More precisely, clusters will neither merge nor split regardless of adding or deleting nodes and edges, under the condition of inter-cluster co-competition balance. Numerical simulations demonstrate the robustness of the model against the increase of the coupling strength and several topological variations.

  7. Robustness of cluster synchronous patterns in small-world networks with inter-cluster co-competition balance

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Jianbao [School of Science, Hangzhou Dianzi University, Hangzhou 310018 (China); Ma, Zhongjun, E-mail: mzj1234402@163.com [School of Mathematics and Computing Science, Guilin University of Electronic Technology, Guilin 541004 (China); Chen, Guanrong [Department of Electronic Engineering, City University of Hong Kong, Kowloon, Hong Kong (China)

    2014-06-15

    All edges in the classical Watts and Strogatz's small-world network model are unweighted and cooperative (positive). By introducing competitive (negative) inter-cluster edges and assigning edge weights to mimic more realistic networks, this paper develops a modified model which possesses co-competitive weighted couplings and cluster structures while maintaining the common small-world network properties of small average shortest path lengths and large clustering coefficients. Based on theoretical analysis, it is proved that the new model with inter-cluster co-competition balance has an important dynamical property of robust cluster synchronous pattern formation. More precisely, clusters will neither merge nor split regardless of adding or deleting nodes and edges, under the condition of inter-cluster co-competition balance. Numerical simulations demonstrate the robustness of the model against the increase of the coupling strength and several topological variations.

  8. Unbiased structural search of small copper clusters within DFT

    Energy Technology Data Exchange (ETDEWEB)

    Cogollo-Olivo, Beatriz H., E-mail: bcogolloo@unicartagena.edu.co [Maestría en Ciencias Físicas, Universidad de Cartagena, 130001 Cartagena de Indias, Bolívar (Colombia); Seriani, Nicola, E-mail: nseriani@ictp.it [Condensed Matter and Statistical Physics Section, The Abdus Salam ICTP, Strada Costiera 11, 34151 Trieste (Italy); Montoya, Javier A., E-mail: jmontoyam@unicartagena.edu.co [Instituto de Matemáticas Aplicadas, Universidad de Cartagena, 130001 Cartagena de Indias, Bolívar (Colombia); Associates Program, The Abdus Salam ICTP, Strada Costiera 11, 34151 Trieste (Italy)

    2015-11-05

    Highlights: • We have been able to identify novel metastable structures for small Cu clusters. • We have shown that a linear structure reported for Cu{sub 3} is actually a local maximum. • Some of the structures reported in literature are actually unstable within DFT. • Some of the isomer structures found shows the limits of educated guesses. - Abstract: The atomic structure of small Cu clusters with 3–6 atoms has been investigated by density functional theory and random search algorithm. New metastable structures have been found that lie merely tens of meV/atom above the corresponding ground state, and could therefore be present at thermodynamic equilibrium at room temperature or slightly above. Moreover, we show that the previously proposed linear configuration for Cu{sub 3} is in fact a local maximum of the energy. Finally, we argue that the random search algorithm also provides qualitative information about the attraction basin of each structure in the energy landscape.

  9. Ultra-small Ag clusters in zeolite A4: Antibacterial and thermochromic applications

    Science.gov (United States)

    Horta-Fraijo, P.; Cortez-Valadez, M.; Flores-Lopez, N. S.; Britto Hurtado, R.; Vargas-Ortiz, R. A.; Perez-Rodriguez, A.; Flores-Acosta, M.

    2018-03-01

    The physical and chemical properties of metal clusters depend on their atomic structure, therefore, it is important to determine the lowest-energy structures of the clusters in order to understand and utilize their properties. In this work, we use the Density Functional Theory (DFT) at the generalized gradient approximation level Becke's three-parameter and the gradient corrected functional of Lee, Yang and Puar (B3LYP) in combination with the basis set LANL2DZ (the effective core potentials and associated double-zeta valence) to determine some of the structural, electronic and vibrational properties of the planar silver clusters (Agn clusters n = 2-24). Additionally, the study reports the experimental synthesis of small silver clusters in synthetic zeolite A4. The synthesis was possible using the ion exchange method with some precursors like silver nitrate (AgNO3) and synthetic zeolite A4. The silver clusters in zeolite powder underwent thermal treatment at 450 °C to release the remaining water or humidity on it. The morphology of the particles was determined by Transmission Electron microscopy. The nanomaterials obtained show thermochromic properties. The structural parameters were correlated theoretically and experimentally.

  10. Hierarchical clusters of phytoplankton variables in dammed water bodies

    Science.gov (United States)

    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.

  11. Small clusters with anisotropic antiferromagnetic exchange in a magnetic field

    International Nuclear Information System (INIS)

    Parkinson, J B; Elliott, R J; Timonen, J

    2004-01-01

    We consider small symmetric clusters of magnetic atoms (spins) with anisotropic exchange interaction between the atoms in a magnetic field at zero temperature. The inclusion of the anisotropy leads to a wealth of different phases as a function of the applied magnetic field. These are not phases in the thermodynamic sense with critical properties but rather physical structures with different arrangements of the spins and hence different symmetries. We study the spatial symmetry of these phases, for the classical and quantum cases. Results are presented mainly for three frustrated systems, the triangle, the tetrahedron and the five-atom ring, which have many interesting features. In the classical limit we obtain phase diagrams in which some of the phase changes occur because of energy crossings and others due to energy bifurcations, corresponding to 'first-' and 'second-order' changes. In the quantum case we show how the symmetries of the states are related to the corresponding classical symmetries

  12. Hydration dynamics in water clusters via quantum molecular dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Turi, László, E-mail: turi@chem.elte.hu [Department of Physical Chemistry, Eötvös Loránd University, Budapest 112, P. O. Box 32, H-1518 (Hungary)

    2014-05-28

    We have investigated the hydration dynamics in size selected water clusters with n = 66, 104, 200, 500, and 1000 water molecules using molecular dynamics simulations. To study the most fundamental aspects of relaxation phenomena in clusters, we choose one of the simplest, still realistic, quantum mechanically treated test solute, an excess electron. The project focuses on the time evolution of the clusters following two processes, electron attachment to neutral equilibrated water clusters and electron detachment from an equilibrated water cluster anion. The relaxation dynamics is significantly different in the two processes, most notably restoring the equilibrium final state is less effective after electron attachment. Nevertheless, in both scenarios only minor cluster size dependence is observed. Significantly different relaxation patterns characterize electron detachment for interior and surface state clusters, interior state clusters relaxing significantly faster. This observation may indicate a potential way to distinguish surface state and interior state water cluster anion isomers experimentally. A comparison of equilibrium and non-equilibrium trajectories suggests that linear response theory breaks down for electron attachment at 200 K, but the results converge to reasonable agreement at higher temperatures. Relaxation following electron detachment clearly belongs to the linear regime. Cluster relaxation was also investigated using two different computational models, one preferring cavity type interior states for the excess electron in bulk water, while the other simulating non-cavity structure. While the cavity model predicts appearance of several different hydrated electron isomers in agreement with experiment, the non-cavity model locates only cluster anions with interior excess electron distribution. The present simulations show that surface isomers computed with the cavity predicting potential show similar dynamical behavior to the interior clusters of

  13. Intracluster superelastic scattering via sequential photodissociation in small HI clusters

    International Nuclear Information System (INIS)

    Chastaing, D.; Underwood, J.; Wittig, C.

    2003-01-01

    The photodissociation of expansion-cooled HI monomer by using 266 nm radiation yields H atoms having 12 830 and 5287 cm-1 of translational energy in the HI center-of-mass system for the I( 2 P 3/2 ) and I( 2 P 1/2 ) (i.e., I and I * , respectively) co-fragments. Irradiating HI clusters [i.e., (HI) n , with n=2 being the dominant cluster] with 266 nm radiation produces, among other things, some H atoms whose translational energies are peaked at 20 285 cm-1, which is 7455 cm-1 higher in energy than the more energetic of the monomer peaks. These very fast H atoms arise from sequential photodissociation within the clusters. Namely, a weakly bound I*·(HI) n-1 complex is first created by the photodissociation of an HI moiety within (HI) n , and then the photodissociation of a second HI moiety [within I*·(HI) n-1 ] produces a fast H atom that scatters from the nearby I*, in some cases deactivating it in the process. Thus, the latter superelastically scattered H atom acquires, as translational energy, nearly all of the I* energy (7603 cm-1). For example, for the dimer, the first dissociation event, (HI) 2 +hv→H+I(I*)·HI, is followed by I*·HI+hv→H superelastic +I-I. High quality potentials for the relevant HI excited states have been calculated recently, and coupling between 3 Π 0 + (which correlates with I * ) and 1 Π (which correlates with I) has been shown to be due to spin-rotation interaction. There is a high degree of separability between the photodissociation of the second HI moiety and the subsequent H+I * scattering (within a given cluster). This is due mainly to the shape of the 3 Π 0 + potential; specifically, it has a shallow well that persists to small r. The shape of the 3 Π 0 + potential is influenced by relativity; i.e., strong spin-orbit coupling maintains the I* spherical electron density to relatively small r. The 3 Π 0 + → 1 Π transition probabilities are calculated for H+I * collisions having different values of the collisional orbital

  14. Geometric and electronic structures of small GaN clusters

    Energy Technology Data Exchange (ETDEWEB)

    Song Bin; Cao Peilin

    2004-08-02

    The geometric and electronic structures of Ga{sub x}N{sub y} (x+y{<=}8) clusters have been calculated using a full-potential linear-muffin-tin-orbital method, combined with molecular dynamics and simulated annealing techniques. It is found that the structures, binding energies and HOMO-LUMO gaps of these clusters strongly depend on their size and composition. The lowest energy structures of these clusters are obtained, and the trends in the geometries are discussed. The binding energy of the cluster increases as the size of cluster increases. N-rich cluster has larger binding energy than Ga-rich ones. The HOMO-LUMO gaps of these clusters are evaluated.

  15. Investigation of the cluster structure in aqueous suspensions of nanodiamonds by small-angle neutron scattering

    Directory of Open Access Journals (Sweden)

    L. A. Bulavin

    2015-07-01

    Full Text Available The paper presents the results of the structural study of various types of the water-detonation nanodiamond liquid systems, which are obtained by small-angle scattering of thermal neutrons. It was shown that in the mass fraction range (0.3 - 1.8 % the experimental spectra are well described by a two-level model of unified exponential/power-law approach. The resulting structural parameters allowed us to estimate the aggregation number in the studied systems. Sizes of the nanodiamond particles and their clusters are found as well as the fractal dimension of the latter.

  16. Investigation of the cluster structure in aqueous suspensions of nanodiamonds by small-angle neutron scattering

    International Nuclear Information System (INIS)

    Bulavin, L.A.; Tomchuk, O.V.; Avdeev, M.V.

    2015-01-01

    The paper presents the results of the structural study of various types of the water-detonation nanodiamond liquid systems, which are obtained by small-angle scattering of thermal neutrons. It was shown that in the mass fraction range (0.3/1.8) % the experimental spectra are well described by a two-level model of unified exponential/power-law approach. The resulting structural parameters allowed us to estimate the aggregation number in the studied systems. Sizes of the nanodiamond particles and their clusters are found as well as the fractal dimension of the latter

  17. Energy Characteristics of Small Metal Clusters Containing Vacancies

    Science.gov (United States)

    Reva, V. I.; Pogosov, V. V.

    2018-02-01

    Self-consistent calculations of spatial distributions of electrons, potentials, and energies of dissociation, cohesion, vacancy formation, and electron attachment, as well as the ionization potential of solid Al N , Na N clusters ( N ≥ 254), and clusters containing a vacancy ( N ≥ 12) have been performed using a model of stable jellium. The contribution of a monovacancy to the energy of the cluster, the size dependences of the characteristics, and their asymptotic forms have been considered. The calculations have been performed on the SKIT-3 cluster at the Glushkov Institute of Cybernetics, National Academy of Sciences of Ukraine (Rpeak = 7.4 Tflops).

  18. Small angle neutron scattering measurements of magnetic cluster sizes in magnetic recorging disks

    CERN Document Server

    Toney, M

    2003-01-01

    We describe Small Angle Neutron Scattering measurements of the magnetic cluster size distributions for several longitudinal magnetic recording media. We find that the average magnetic cluster size is slightly larger than the average physical grain size, that there is a broad distribution of cluster sizes, and that the cluster size is inversely correlated to the media signal-to-noise ratio. These results show that intergranular magnetic coupling in these media is small and they provide empirical data for the cluster-size distribution that can be incorporated into models of magnetic recording.

  19. Theory of small atomic-like 2D dust clusters

    International Nuclear Information System (INIS)

    Amiranashvili, Sh.G.; Gousein-zade, N.G.; Tsytovich, V.N.

    2002-01-01

    In several experiments atom-like dust clusters with parabolic confining potential were observed [1-3]. Here we present a general theory of 2D clusters confined by (1/2)m dω 0 2 r2 potential with arbitrary pair interaction potential depending on the inter-dust distance. It describes the equilibrium conditions, normal modes, their frequencies and possible instabilities of clusters with arbitrary N number of grains. The mono-layer clusters can have 2N frequencies of oscillations in the cluster plane among which 3 modes are trivial (ω = 0 and double degenerate frequency of oscillation in the potential well). The 2N - 3 non-trivial modes are considered. For example, for square dust cluster with potential V(r) the equilibrium is described by ω 0 2 = -(4/m) [V'(√(2)R) + V'(2R)], the frequency of radial oscillations is ω2 = (16R2/m) [V''(√(2)R) + 2V''(2R)], the two single modes frequencies are ω2 (32R2/m)V''(2R); ω2 = (16R2/m)V''(√(2)r) and one double degenerated mode frequency is ω2 = (1/m) [V'√(2)R) - V'(2R) + 4R2V''(√(2)R)] where ' corresponds to the differentiation of the potential V(r) with respect to √(r). The general stability criterion was found and investigated for N ≥ 4. The pair interaction potential V(r) is considered as a sum of different attraction and repulsion terms , including that which describe the non-screened collective and non collective attraction, the screened non-Coulomb interaction and the non-screened repulsion. The collective non-screened potential causes the absence of equilibria at certain dust cluster sizes. For screened Coulomb potential Vc(r) = (Z d 2 e2αscr/r)exp(-r/λscr) the clusters with the size R are considered. The pentagon cluster is found to be stable for R < 3.3λscr and the clusters with N ≥ 6 are found to be always unstable. The measurements of the frequencies of the cluster modes, the thresholds of cluster equilibria and the stability of the clusters can be used for detection of the dust

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

    International Nuclear Information System (INIS)

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

    2013-01-01

    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 (H 2 O) 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 (H 2 O) 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 (H 2 O) n H 2 2+ and (H 2 O) 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

  1. Hierarchy of the Collective Effects in Water Clusters.

    Science.gov (United States)

    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.

  2. Structure and stability of spiro-cyclic water clusters

    Indian Academy of Sciences (India)

    Administrator

    Abstract. The structure and stability of spiro-cyclic water clusters containing up to 32 water molecules have been ... due to its importance in various real life systems. 1–8. High level ... It is well-known from the crystal structure data- base that the ...

  3. Thermodynamics of small clusters of atoms: A molecular dynamics simulation

    DEFF Research Database (Denmark)

    Damgaard Kristensen, W.; Jensen, E. J.; Cotterill, Rodney M J

    1974-01-01

    The thermodynamic properties of clusters containing 55, 135, and 429 atoms have been calculated using the molecular dynamics method. Structural and vibrational properties of the clusters were examined at different temperatures in both the solid and the liquid phase. The nature of the melting...... transition was investigated, and a number of properties, such as melting temperature, latent heat of melting, and premelting phenomena, were found to vary with cluster size. These properties were also found to depend on the structure of the solid phase. In this phase the configuration of lowest free energy...

  4. Spin magnetic moments from single atoms to small Cr clusters

    Energy Technology Data Exchange (ETDEWEB)

    Boeglin, C.; Decker, R.; Bulou, H.; Scheurer, F.; Chado, I. [IPCMS-GSI - UMR 7504, 67037 Strasbourg Cedex (France); Ohresser, P. [LURE, 91405 Orsay (France); Dhesi, S.S. [ESRF, BP 220, 38043 Grenoble Cedex (France); Present permanent address: Diamond Light Source, Chilton, Didcot OX11 0QX (United Kingdom); Gaudry, E. [LMCP, 4, place Jussieu, 75252 Paris (France); Lazarovits, B. [CCMS, T.U. Vienna, Gumpendorfstr. 1a, 1060 Wien (Austria)

    2005-07-01

    Morphology studies at the first stages of the growth of Cr/Au(111) are reported and compared to the magnetic properties of the nanostructures. We analyze by Scanning Tunneling Microscopy and Low Energy Electron Diffraction the Cr clusters growth between 200 K and 300 K. In the early stages of the growth the morphology of the clusters shows monoatomic high islands located at the kinks of the herringbone reconstructed Au(111) surface. By X-ray Magnetic Circular Dichroism performed on the Cr L{sub 2,3} edges it is shown that the temperature dependent morphology strongly influences the magnetic properties of the Cr clusters. We show that in the sub-monolayer regime Cr clusters are antiferromagnetic and paramagnetic when the size reaches the atomic limit. (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

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

    Science.gov (United States)

    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.

  6. Electronic and magnetic properties of small rhodium clusters

    Energy Technology Data Exchange (ETDEWEB)

    Soon, Yee Yeen; Yoon, Tiem Leong [School of Physics, Universiti Sains Malaysia, 11800 USM, Penang (Malaysia); Lim, Thong Leng [Faculty of Engineering and Technology, Multimedia University, Melaka Campus, 75450 Melaka (Malaysia)

    2015-04-24

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

  7. Water turbine technology for small power stations

    Science.gov (United States)

    Salovaara, T.

    1980-02-01

    The paper examines hydro-power stations and the efficiency and costs of using water turbines to run them. Attention is given to different turbine types emphasizing the use of Kaplan-turbines and runners. Hydraulic characteristics and mechanical properties of low head turbines and small turbines, constructed of fully fabricated steel plate structures, are presented.

  8. IDENTIFICATION OF A NEW RELATIVELY OLD STAR CLUSTER IN THE SMALL MAGELLANIC CLOUD

    Energy Technology Data Exchange (ETDEWEB)

    Piatti, Andres E., E-mail: andres@iafe.uba.ar [Instituto de Astronomia y Fisica del Espacio, CC 67, Suc. 28, 1428 Ciudad de Buenos Aires (Argentina)

    2012-09-10

    We present results on the age and metallicity estimates of the astonishingly unstudied Small Magellanic Cloud (SMC) cluster (ESO 51-SC09), from CCD BVI photometry obtained at the ESO NTT with the EMMI attached. ESO 51-SC09 turns out to be a relatively small cluster (FWHM = 10 {+-} 1 pc) located {approx}4 Degree-Sign northward from the galaxy center. We report for the first time a mean cluster age of 7.0 {+-} 1.3 Gyr and a mean cluster metallicity of [Fe/H] = -1.00 {+-} 0.15 dex, concluding that ESO 51-SC09 belongs to the group of the oldest SMC clusters. We found that the cluster is projected onto an older (age {approx}10-13 Gyr) and more metal-poor ([Fe/H] = -1.3 {+-} 0.2 dex) dominant field stellar population, so that the cluster could have reached its current location because of its orbital motion.

  9. Explosions of water clusters in intense laser fields

    International Nuclear Information System (INIS)

    Kumarappan, V.; Krishnamurthy, M.; Mathur, D.

    2003-01-01

    Energetic, highly charged oxygen ions O q+ (q≤6), are copiously produced upon laser field-induced disassembly of highly charged water clusters, (H 2 O) n and (D 2 O) n , n∼60, that are formed by seeding high-pressure helium or argon with water vapor. Ar n clusters (n∼40 000) formed under similar experimental conditions are found to undergo disassembly in the Coulomb explosion regime, with the energies of Ar q+ ions showing a q 2 dependence. Water clusters, which are argued to be considerably smaller in size, should also disassemble in the same regime, but the energies of fragment O q+ ions are found to depend linearly on q which, according to prevailing wisdom, ought to be a signature of hydrodynamic expansion that is expected of much larger clusters. The implication of these observations on our understanding of the two cluster explosion regimes, Coulomb explosion and hydrodynamic expansion, is discussed. Our results indicate that charge state dependences of ion energy do not constitute an unambiguous experimental signature of cluster explosion regime

  10. On the thermodynamics of the liquid-solid transition in a small cluster

    International Nuclear Information System (INIS)

    Zhukov, Alexander V.; Kraynyukova, Anastasiya S.; Cao Jianshu

    2007-01-01

    Physics of phase transformations in finite systems has a long history, but there are many unresolved issues. Although there is a satisfactory qualitative picture of the phase transformations within an isolated small cluster, the experimentally observed dependence of the melting temperature on the cluster size contradicts the prediction of classical results. No clear physical picture of such a transformation exists for a condensed cluster in contact with gaseous environment. We propose a thermodynamic theory, which generalize previous results to the case of cluster with fluctuating number of constituent particles (open cluster). In this case, phase transition occurs because of size change during the nucleation/evaporation process. This allows us to explain the underlying physics of recent simulations and experiments. Although we used the grand canonical approach, our main results can be applied to isolated clusters. Particularly, we give simple arguments to explain the deviations of the cluster melting temperature dependence on cluster size from classical results

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

    Science.gov (United States)

    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.

  12. clusters

    Indian Academy of Sciences (India)

    environmental as well as technical problems during fuel gas utilization. ... adsorption on some alloys of Pd, namely PdAu, PdAg ... ried out on small neutral and charged Au24,26,27, Cu,28 ... study of Zanti et al.29 on Pdn (n = 1–9) clusters.

  13. Sodium-water clusters and their role in radiation chemistry

    International Nuclear Information System (INIS)

    Dhar, S.; Kestner, N.R.

    1988-01-01

    Studies of sodium-water clusters are presented which could serve as models for the recently suggested intermediate species in the radiation chemistry of water. The ionization potentials and the lower excited states of sodium with n-water molecules are calculated by ab initio quantum chemistry methods. The ionization potential calculated at the SCF level for the water monomer is 4.10 eV, which becomes 4.34 at the MP2 correlation level. The experimental value is 4.379 ± 0.002 eV. Structural data is presented for the lower members of the sodium with n-water clusters. In addition the Hartree-Fock calculations indicate that there should be some strong charge transfer to solvent transitions at higher energies. (author)

  14. DMSO-Water Clustering in Solution Observed in Soft X-ray Spectra.

    Science.gov (United States)

    Engel, Nicholas; Atak, Kaan; Lange, Kathrin M; Gotz, Malte; Soldatov, Mikhail; Golnak, Ronny; Suljoti, Edlira; Rubensson, Jan-Erik; Aziz, Emad F

    2012-12-20

    The significant deviation from the ideality of dimethyl sulfoxide (DMSO)/water mixtures can be addressed based on the change of the local molecular orbitals of each solvent upon mixing. Oxygen K-edge absorption and emission spectra of DMSO/water solutions were measured using the liquid microjet technique. The spectra demonstrate that the hydrogen bond network in liquid water is already influenced at small DMSO concentrations, and at the molar fraction xDMSO = 0.43 we find strong evidence of DMSO-water clustering reflected by the influence on the occupied molecular orbitals.

  15. Assessment of surface water quality using hierarchical cluster analysis

    Directory of Open Access Journals (Sweden)

    Dheeraj Kumar Dabgerwal

    2016-02-01

    Full Text Available This study was carried out to assess the physicochemical quality river Varuna inVaranasi,India. Water samples were collected from 10 sites during January-June 2015. Pearson correlation analysis was used to assess the direction and strength of relationship between physicochemical parameters. Hierarchical Cluster analysis was also performed to determine the sources of pollution in the river Varuna. The result showed quite high value of DO, Nitrate, BOD, COD and Total Alkalinity, above the BIS permissible limit. The results of correlation analysis identified key water parameters as pH, electrical conductivity, total alkalinity and nitrate, which influence the concentration of other water parameters. Cluster analysis identified three major clusters of sampling sites out of total 10 sites, according to the similarity in water quality. This study illustrated the usefulness of correlation and cluster analysis for getting better information about the river water quality.International Journal of Environment Vol. 5 (1 2016,  pp: 32-44

  16. Status of advanced small pressurized water reactors

    International Nuclear Information System (INIS)

    Chen Peipei; Zhou Yun

    2012-01-01

    In order to expand the nuclear power in energy and desalination, increase competitiveness in global nuclear power market, many developed countries with strong nuclear energy technology have realized the importance of Small Modular Reactor (SMR) and initiated heavy R and D programs in SMR. The Advanced Small Pressurized Water Reactor (ASPWR) is characterized by great advantages in safety and economy and can be used in remote power grid and replace mid/small size fossil plant economically. This paper reviews the history and current status of SMR and ASPWR, and also discusses the design concept, safety features and other advantages of ASPWR. The purpose of this paper is to provide an overall review of ASPWR technology in western countries, and to promote the R and D in ASPWR in China. (authors)

  17. Analyzing China Smart Water Meter Industry Cluster Competitiveness

    OpenAIRE

    Chan, Parker

    2013-01-01

    Sustainable development has always been a top issue nowadays. The smart water management is one of the methods to achieve the sustainable development. This paper aims to focus on analyzing the competitiveness of industrial clusters (Guangzhou, Ningbo and Shanghai) in China specifically to the smart water meter industry. It is part of the CEMIS sourcing work package under the KVTELIOS project with Mr. Al Natsheh Anas, and is supervised by Ms. Komulainen Ruey. Porter Diamond Theory is used ...

  18. Risk to Water Security on Small Islands

    Science.gov (United States)

    Holding, S. T.; Allen, D. M.

    2013-12-01

    The majority of fresh water available on small islands is shallow groundwater that forms a freshwater lens. Freshwater lenses are generally limited in extent and as such are vulnerable to many stressors that impact water security. These include stressors related to climate change, such as sea level rise, as well as those related to human impacts, such as contamination. Traditionally, water security assessments have focussed on indicators that provide a snapshot of the current condition. However, recent work suggests that in order to effectively manage the water system, it is also important to consider uncertain future impacts to the system by evaluating how different stressors might impact water security. In this study, a framework for assessing risk to water security was developed and tested on Andros Island in The Bahamas. The assessment comprises two main components that characterise the water system: numerical modelling studies and a hazard survey. A baseline numerical model of the freshwater lens throughout Andros Island was developed to simulate the morphology of the freshwater lens and estimate the freshwater resources currently available. The model was prepared using SEAWAT, a density-dependent flow and solute transport code. Various stressors were simulated in the model to evaluate the response of the freshwater lens to predicted future shifts in climate patterns, sea level rise, and changes in water use. A hazard survey was also conducted on the island to collect information related to the storage of contaminants, sanitation infrastructure, waste disposal practices and groundwater abstraction rates. The results of the survey form a geo-spatial database of the location and associated hazards to the freshwater lens. The resulting risk framework provides a ranking of overall risk to water security based on information from the numerical modelling and hazard survey. The risk framework is implemented in a Geographic Information System (GIS) and provides a map

  19. Hydrogen bonding characterization in water and small molecules

    Science.gov (United States)

    Silvestrelli, Pier Luigi

    2017-06-01

    The prototypical hydrogen bond in water dimer and hydrogen bonds in the protonated water dimer, in other small molecules, in water cyclic clusters, and in ice, covering a wide range of bond strengths, are theoretically investigated by first-principles calculations based on density functional theory, considering not only a standard generalized gradient approximation functional but also, for the water dimer, hybrid and van der Waals corrected functionals. We compute structural, energetic, and electrostatic (induced molecular dipole moments) properties. In particular, hydrogen bonds are characterized in terms of differential electron density distributions and profiles, and of the shifts of the centres of maximally localized Wannier functions. The information from the latter quantities can be conveyed to a single geometric bonding parameter that appears to be correlated with the Mayer bond order parameter and can be taken as an estimate of the covalent contribution to the hydrogen bond. By considering the water trimer, the cyclic water hexamer, and the hexagonal phase of ice, we also elucidate the importance of cooperative/anticooperative effects in hydrogen-bonding formation.

  20. Production and characterization of protonated molecular clusters containing a given number of water molecules with the DIAM set-up

    International Nuclear Information System (INIS)

    Bruny, G.

    2010-01-01

    nano-scale characterization of irradiation in bio-molecular systems requires observation of novel features which are now achievable with the recent technical progress. This work is a central part in the development of DIAM which is a new experimental set-up devoted to irradiation of bio-molecular clusters at the Institut de Physique Nucleaire de Lyon. The development of the cluster source and of a double focusing mass spectrometer leads to the production of intense beams of mass selected protonated molecular clusters. Combined with this mass selected cluster beams an innovative detection technique is demonstrated in collision induced dissociation experiments. The results contribute to the knowledge of the stability and the structure of the small protonated water clusters and mixed clusters of water and pyridine. (author)

  1. Understanding responsible innovation in small producers’ clusters in Vietnam through Actor Network Theory (ANT)

    NARCIS (Netherlands)

    Voeten, J.; de Haan, J.A.C.; Roome, N.; de Groot, G.A.

    Innovation is increasingly recognised as an alternative for poverty alleviation in developing countries. However, cases of innovation in small producers’ clusters in Vietnam imply negative externalities that conflict with today’s notions of sustainable and inclusive development. This article

  2. Structural, electronic and magnetic properties of small bimetallic zirconium–palladium clusters: Ab initio study

    International Nuclear Information System (INIS)

    Bezi Javan, Masoud

    2015-01-01

    Highlights: • Electronic and magnetic properties of small Zr n Pd m (n + m ⩽ 5) have been investigated. • Binding energies of the Zr n clusters are significantly higher than Pd n clusters. • Binding energy of the Pd n clusters increase with substituting one or more Zr atom. • HOMO–LUMO gap of the Zr n Pd m clusters increase in comparison with pure states. - Abstract: Structural, electronic and magnetic properties of small bimetallic zirconium–palladium clusters, Zr n Pd m (n + m ⩽ 5), have been investigated using density functional theory with considering generalized gradient approximation and PBE functional. We have determined the ground state conformations of the bimetallic zirconium–palladium clusters by substitution of Zr and Pd atoms in the optimized lowest energy structures of pure zirconium and palladium clusters. Results reveal that binding energies of the pure Zr n clusters are significantly higher than Pd n clusters with the same number of atoms. Also it is found that binding energy of the Zr n and Pd n clusters increase with growth of the number of consisting atoms in the clusters. Results indicate that, for both Zr n and Pd n clusters the binding energy of planar forms is lower than three-dimensional structures. We have also found that the binding energy of the Pd n clusters increase with substituting one or more Zr atoms in these clusters. We have also studied the HOMO–LUMO energy gap and magnetic moment of the pure and combined Zr and Pd clusters. The energy gap analysis of the pure and combined Pd and Zr clusters show that in generally the HOMO–LUMO gap of the bimetallic Zr n Pd m clusters increase in comparison with their corresponding pure clusters with the same number of atoms. According to the spin polarization DFT calculations all of the Zr n Pd m (n + m ⩽ 5) have net magnetic moments as instance the Zr 2 , Pd 2 and ZrPd clusters show a total magnetic moment value of 2 μ B . Some more discussions around charge population

  3. The role of micro size computing clusters for small physics groups

    International Nuclear Information System (INIS)

    Shevel, A Y

    2014-01-01

    A small physics group (3-15 persons) might use a number of computing facilities for the analysis/simulation, developing/testing, teaching. It is discussed different types of computing facilities: collaboration computing facilities, group local computing cluster (including colocation), cloud computing. The author discuss the growing variety of different computing options for small groups and does emphasize the role of the group owned computing cluster of micro size.

  4. Clustering Methods with Qualitative Data: a Mixed-Methods Approach for Prevention Research with Small Samples.

    Science.gov (United States)

    Henry, David; Dymnicki, Allison B; Mohatt, Nathaniel; Allen, James; Kelly, James G

    2015-10-01

    Qualitative methods potentially add depth to prevention research but can produce large amounts of complex data even with small samples. Studies conducted with culturally distinct samples often produce voluminous qualitative data but may lack sufficient sample sizes for sophisticated quantitative analysis. Currently lacking in mixed-methods research are methods allowing for more fully integrating qualitative and quantitative analysis techniques. Cluster analysis can be applied to coded qualitative data to clarify the findings of prevention studies by aiding efforts to reveal such things as the motives of participants for their actions and the reasons behind counterintuitive findings. By clustering groups of participants with similar profiles of codes in a quantitative analysis, cluster analysis can serve as a key component in mixed-methods research. This article reports two studies. In the first study, we conduct simulations to test the accuracy of cluster assignment using three different clustering methods with binary data as produced when coding qualitative interviews. Results indicated that hierarchical clustering, K-means clustering, and latent class analysis produced similar levels of accuracy with binary data and that the accuracy of these methods did not decrease with samples as small as 50. Whereas the first study explores the feasibility of using common clustering methods with binary data, the second study provides a "real-world" example using data from a qualitative study of community leadership connected with a drug abuse prevention project. We discuss the implications of this approach for conducting prevention research, especially with small samples and culturally distinct communities.

  5. Clustering Methods with Qualitative Data: A Mixed Methods Approach for Prevention Research with Small Samples

    Science.gov (United States)

    Henry, David; Dymnicki, Allison B.; Mohatt, Nathaniel; Allen, James; Kelly, James G.

    2016-01-01

    Qualitative methods potentially add depth to prevention research, but can produce large amounts of complex data even with small samples. Studies conducted with culturally distinct samples often produce voluminous qualitative data, but may lack sufficient sample sizes for sophisticated quantitative analysis. Currently lacking in mixed methods research are methods allowing for more fully integrating qualitative and quantitative analysis techniques. Cluster analysis can be applied to coded qualitative data to clarify the findings of prevention studies by aiding efforts to reveal such things as the motives of participants for their actions and the reasons behind counterintuitive findings. By clustering groups of participants with similar profiles of codes in a quantitative analysis, cluster analysis can serve as a key component in mixed methods research. This article reports two studies. In the first study, we conduct simulations to test the accuracy of cluster assignment using three different clustering methods with binary data as produced when coding qualitative interviews. Results indicated that hierarchical clustering, K-Means clustering, and latent class analysis produced similar levels of accuracy with binary data, and that the accuracy of these methods did not decrease with samples as small as 50. Whereas the first study explores the feasibility of using common clustering methods with binary data, the second study provides a “real-world” example using data from a qualitative study of community leadership connected with a drug abuse prevention project. We discuss the implications of this approach for conducting prevention research, especially with small samples and culturally distinct communities. PMID:25946969

  6. Thermodynamic modeling of the formation and stability of small tin clusters and their ions

    International Nuclear Information System (INIS)

    Kodlaa, A.; Suliman, A.

    2005-01-01

    Based on the results of previous quantum-chemical study of electronic structure properties for neutral and single positively and negatively charged thin clusters in the size range of N 2-17 atoms, and on the thermodynamic laws, we have studied the thermodynamic properties of tin clusters and their ions. The characteristic amounts (cohesive enthalpy, formation enthalpy, fragmentation enthalpy, entropy and free enthalpy) for the formation and stability of these clusters at different temperatures were calculated. From the results, which are presented and discussed in this work, one can observe the following: The tin clusters Sn N (N=2-17) and their cations Sn + N and anions Sn - N are formed in the gas phase, and this agrees with experimental results. The clusters Sn 3 and Sn 1 0 are the most stable clusters of all. Here we also, find a correspondence with the results of the experimental studies. Our results go beyond that since we have found Sn 1 5 is also specially stable. By this thermodynamic study we could evaluate approximately the formation and stability of small neutral, single positively and negatively charged tin clusters. It has also allowed us to study the effects of the temperature on the formation and stability of these clusters. The importance of such study is not only what mentioned above, but it is also the first thermodynamic study for modeling the formation and stability of small tin clusters. (author)

  7. A density functional study of carbon monoxide adsorption on small cationic, neutral, and anionic gold clusters

    Science.gov (United States)

    Wu, X.; Senapati, L.; Nayak, S. K.; Selloni, A.; Hajaligol, M.

    2002-08-01

    CO adsorption on small cationic, neutral, and anionic Aun (n=1-6) clusters has been investigated using density functional theory in the generalized gradient approximation. Among various possible CO adsorption sites, the on-top (one-fold coordinated) is found to be the most favorable one, irrespective of the charge state of the cluster. In addition, planar structures are preferred by both the bare and the CO-adsorbed clusters. The adsorption energies of CO on the cationic clusters are generally greater than those on the neutral and anionic complexes, and decrease with size. The adsorption energies on the anions, instead, increase with cluster size and reach a local maximum at Au5CO-, in agreement with recent experiment. The differences in adsorption energies for the different charge states decrease with increasing cluster size.

  8. Onset of Coulomb explosion in small silicon clusters exposed to strong-field laser pulses

    Science.gov (United States)

    Sayres, S. G.; Ross, M. W.; Castleman, A. W., Jr.

    2012-05-01

    It is now well established that, under intense laser illumination, clusters undergo enhanced ionization compared to their isolated atomic and molecular counterparts being subjected to the same pulses. This leads to extremely high charge states and concomitant Coulomb explosion. Until now, the cluster size necessary for ionization enhancement has not been quantified. Here, we demonstrate that through the comparison of ion signal from small covalently bound silicon clusters exposed to low intensity laser pulses with semi-classical theory, their ionization potentials (IPs) can be determined. At moderate laser intensities the clusters are not only atomized, but all valence electrons are removed from the cluster, thereby producing up to Si4+. The effective IPs for the production of the high charge states are shown to be ˜40% lower than the expected values for atomic silicon. Finally, the minimum cluster size responsible for the onset of the enhanced ionization is determined utilizing the magnitude of the kinetic energy released from the Coulomb explosion.

  9. Performance of small cluster surveys and the clustered LQAS design to estimate local-level vaccination coverage in Mali.

    Science.gov (United States)

    Minetti, Andrea; Riera-Montes, Margarita; Nackers, Fabienne; Roederer, Thomas; Koudika, Marie Hortense; Sekkenes, Johanne; Taconet, Aurore; Fermon, Florence; Touré, Albouhary; Grais, Rebecca F; Checchi, Francesco

    2012-10-12

    Estimation of vaccination coverage at the local level is essential to identify communities that may require additional support. Cluster surveys can be used in resource-poor settings, when population figures are inaccurate. To be feasible, cluster samples need to be small, without losing robustness of results. The clustered LQAS (CLQAS) approach has been proposed as an alternative, as smaller sample sizes are required. We explored (i) the efficiency of cluster surveys of decreasing sample size through bootstrapping analysis and (ii) the performance of CLQAS under three alternative sampling plans to classify local VC, using data from a survey carried out in Mali after mass vaccination against meningococcal meningitis group A. VC estimates provided by a 10 × 15 cluster survey design were reasonably robust. We used them to classify health areas in three categories and guide mop-up activities: i) health areas not requiring supplemental activities; ii) health areas requiring additional vaccination; iii) health areas requiring further evaluation. As sample size decreased (from 10 × 15 to 10 × 3), standard error of VC and ICC estimates were increasingly unstable. Results of CLQAS simulations were not accurate for most health areas, with an overall risk of misclassification greater than 0.25 in one health area out of three. It was greater than 0.50 in one health area out of two under two of the three sampling plans. Small sample cluster surveys (10 × 15) are acceptably robust for classification of VC at local level. We do not recommend the CLQAS method as currently formulated for evaluating vaccination programmes.

  10. Performance of small cluster surveys and the clustered LQAS design to estimate local-level vaccination coverage in Mali

    Directory of Open Access Journals (Sweden)

    Minetti Andrea

    2012-10-01

    Full Text Available Abstract Background Estimation of vaccination coverage at the local level is essential to identify communities that may require additional support. Cluster surveys can be used in resource-poor settings, when population figures are inaccurate. To be feasible, cluster samples need to be small, without losing robustness of results. The clustered LQAS (CLQAS approach has been proposed as an alternative, as smaller sample sizes are required. Methods We explored (i the efficiency of cluster surveys of decreasing sample size through bootstrapping analysis and (ii the performance of CLQAS under three alternative sampling plans to classify local VC, using data from a survey carried out in Mali after mass vaccination against meningococcal meningitis group A. Results VC estimates provided by a 10 × 15 cluster survey design were reasonably robust. We used them to classify health areas in three categories and guide mop-up activities: i health areas not requiring supplemental activities; ii health areas requiring additional vaccination; iii health areas requiring further evaluation. As sample size decreased (from 10 × 15 to 10 × 3, standard error of VC and ICC estimates were increasingly unstable. Results of CLQAS simulations were not accurate for most health areas, with an overall risk of misclassification greater than 0.25 in one health area out of three. It was greater than 0.50 in one health area out of two under two of the three sampling plans. Conclusions Small sample cluster surveys (10 × 15 are acceptably robust for classification of VC at local level. We do not recommend the CLQAS method as currently formulated for evaluating vaccination programmes.

  11. In-situ small/wide-angle neutron scattering studies of the cluster structure in polyelectrolyte membrane for fuel cells

    International Nuclear Information System (INIS)

    Nakano, Tomohiro; Kaneko, Michiyo; Otomo, Toshiya; Kamiyama, Takashi; Sugiyama, Masaaki; Fukunaga, Toshiharu; Kanno, Ryoji; Yamamoto, Satoru; Hyodo, Shiaki

    2007-01-01

    Proton conductivity of Nafion membrane is varied by humidity and it has been thought to be affected by the cluster structure of the membrane. We applied Small-Angle Scattering technique under humidity-controlled atmosphere with X-ray (SAXS) and neutron (SANS) to clarify the relationship between the cluster structure and molecular structure in two types of Nafion membrane, N115 and NE151F, which have different equivalent weight (EW). The proton conductivity of N115 is higher than that of NE151F. By these two measurements, three different sized periodic structures were observed in the Nafion membrane. Contrast variation method (D/H=60/40, 75/25, 80/20, 90/10) was also applied in SANS experiments and it was suggested that two of three peaks are originated from two different sizes of water clusters. A distinguishing peak at q=0.2[A -1 ], which shifts to lower q region by humidity increase, was reproduced by a simulation of Dissipative Particle Dynamics (DPD): the shifts of the peak was interpreted as the swelling of cluster structure. The size of the cluster calculated from the peak position is positively correlated with the proton conductivity. Finally, the effect of EW on the proton conductivity of Nafion membrane was briefly discussed from the point of its cluster structure. (author)

  12. Topological clustering as a tool for planning water quality monitoring in water distribution networks

    DEFF Research Database (Denmark)

    Kirstein, Jonas Kjeld; Albrechtsen, Hans-Jørgen; Rygaard, Martin

    2015-01-01

    ) identify steady clusters for a part of the network where an actual contamination has occurred; (2) analyze this event by the use of mesh diagrams; and (3) analyze the use of mesh diagrams as a decision support tool for planning water quality monitoring. Initially, the network model was divided...... into strongly and weakly connected clusters for selected time periods and mesh diagrams were used for analysing cluster connections in the Nørrebro district. Here, areas of particular interest for water quality monitoring were identified by including user-information about consumption rates and consumers...... particular sensitive towards water quality deterioration. The analysis revealed sampling locations within steady clusters, which increased samples' comparability over time. Furthermore, the method provided a simplified overview of water movement in complex distribution networks, and could assist...

  13. Modelling of Krn+ Clusters. II. Photoabsorption Spectra of Small Clusters (n=2 - 5)

    Czech Academy of Sciences Publication Activity Database

    Kalus, R.; Paidarová, Ivana; Hrivňák, D.; Gadea, F. X.

    2004-01-01

    Roč. 298, 1/3 (2004), s. 155-166 ISSN 0301-0104 R&D Projects: GA ČR GA203/02/1204 Grant - others:Barrande Program(XE) 2003-024-1 Institutional research plan: CEZ:AV0Z4040901 Keywords : krypton * rare gases * cluster ions Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.316, year: 2004

  14. Galectin-4 and small intestinal brush border enzymes form clusters

    DEFF Research Database (Denmark)

    Danielsen, E M; van Deurs, B

    1997-01-01

    that galectin-4 is indeed an intestinal brush border protein; we also localized galectin-4 throughout the cell, mainly associated with membraneous structures, including small vesicles, and to the rootlets of microvillar actin filaments. This was confirmed by subcellular fractionation, showing about half...... by a nonclassical pathway, and the brush border enzymes represent a novel class of natural ligands for a member of the galectin family. Newly synthesized galectin-4 is rapidly "trapped" by association with intracellular structures prior to its apical secretion, but once externalized, association with brush border......Detergent-insoluble complexes prepared from pig small intestine are highly enriched in several transmembrane brush border enzymes including aminopeptidase N and sucrase-isomaltase, indicating that they reside in a glycolipid-rich environment in vivo. In the present work galectin-4, an animal lectin...

  15. Age determination of 15 old to intermediate-age small Magellanic cloud star clusters

    International Nuclear Information System (INIS)

    Parisi, M. C.; Clariá, J. J.; Piatti, A. E.; Geisler, D.; Leiton, R.; Carraro, G.; Costa, E.; Grocholski, A. J.; Sarajedini, A.

    2014-01-01

    We present color-magnitude diagrams in the V and I bands for 15 star clusters in the Small Magellanic Cloud (SMC) based on data taken with the Very Large Telescope (VLT, Chile). We selected these clusters from our previous work, wherein we derived cluster radial velocities and metallicities from calcium II infrared triplet (CaT) spectra also taken with the VLT. We discovered that the ages of six of our clusters have been appreciably underestimated by previous studies, which used comparatively small telescopes, graphically illustrating the need for large apertures to obtain reliable ages of old and intermediate-age SMC star clusters. In particular, three of these clusters, L4, L6, and L110, turn out to be among the oldest SMC clusters known, with ages of 7.9 ± 1.1, 8.7 ± 1.2, and 7.6 ± 1.0 Gyr, respectively, helping to fill a possible 'SMC cluster age gap'. Using the current ages and metallicities from Parisi et al., we analyze the age distribution, age gradient, and age-metallicity relation (AMR) of a sample of SMC clusters measured homogeneously. There is a suggestion of bimodality in the age distribution but it does not show a constant slope for the first 4 Gyr, and we find no evidence for an age gradient. Due to the improved ages of our cluster sample, we find that our AMR is now better represented in the intermediate/old period than we had derived in Parisi et al., where we simply took ages available in the literature. Additionally, clusters younger than ∼4 Gyr now show better agreement with the bursting model of Pagel and Tautvaišienė, but we confirm that this model is not a good representation of the AMR during the intermediate/old period. A more complicated model is needed to explain the SMC chemical evolution in that period.

  16. CLUSTERIZATION – A FACTOR OF EFFICIENCY IN SMALL AND MEDIUM HOSPITALITY ENTERPRISES

    Directory of Open Access Journals (Sweden)

    Zorica Krželj-Čolović

    2016-12-01

    Full Text Available In the modern global economy that is constantly changing and causing constant threats and challenges, various forms of association and networking enterprises are of growing importance. Considering that small and medium enterprises are drivers of economic growth and employment, they should be the most dynamic and most efficient segment of the economy. The same is true for the hospitality industry, where small and medium hospitality enterprises are the main providers of the tourism offer. The lack of networks in clusters of small and medium hospitality enterprises in Croatia is the cause of the unsatisfactory level of competitiveness and quality of hotel facilities with negative implications for economic and social development. The beginning of clustering in Croatia could be a good way to increase the economic efficiency of Croatian small and medium hospitality enterprises. The aim of this paper is to present clustering as a factor that affects the quality of small and medium hospitality enterprises by increasing their competitiveness in the tourism market which is becoming an important element for their business efficiency. For the purposes of the research, a survey was carried out on a sample of 72 small and medium hospitality enterprises in the period from June to September 2012. The survey results have shown that clusterization is a factor of efficiency in small and medium hospitality enterprises.

  17. Effects of solvation shells and cluster size on the reaction of aluminum clusters with water

    Directory of Open Access Journals (Sweden)

    Weiwei Mou

    2011-12-01

    Full Text Available Reaction of aluminum clusters, Aln (n = 16, 17 and 18, with liquid water is investigated using quantum molecular dynamics simulations, which show rapid production of hydrogen molecules assisted by proton transfer along a chain of hydrogen bonds (H-bonds between water molecules, i.e. Grotthuss mechanism. The simulation results provide answers to two unsolved questions: (1 What is the role of a solvation shell formed by non-reacting H-bonds surrounding the H-bond chain; and (2 whether the high size-selectivity observed in gas-phase Aln-water reaction persists in liquid phase? First, the solvation shell is found to play a crucial role in facilitating proton transfer and hence H2 production. Namely, it greatly modifies the energy barrier, generally to much lower values (< 0.1 eV. Second, we find that H2 production by Aln in liquid water does not depend strongly on the cluster size, in contrast to the existence of magic numbers in gas-phase reaction. This paper elucidates atomistic mechanisms underlying these observations.

  18. Density functional study of carbon monoxide adsorption on small cationic, neutral, and anionic aluminum nitride clusters

    Science.gov (United States)

    Guo, Ling

    CO adsorption on small cationic, neutral, and anionic (AlN)n (n = 1-6) clusters has been investigated using density functional theory in the generalized gradient approximation. Among various possible CO adsorption sites, an N on-top (onefold coordinated) site is found to be the most favorable one, irrespective of the charge state of the clusters. The adsorption energies of CO on the anionic (AlN)nCO (n = 2-4) clusters are greater than those on the neutral and cationic complexes. The adsorption energies on the cationic and neutral complexes reflect the odd-even oscillations, and the adsorption energies of CO on the cationic (AlN)nCO (n = 5, 6) clusters are greater than those on the neutral and anionic complexes. The adsorption energies for the different charge states decrease with increasing cluster size.

  19. One feature of the activated southern Ordos block: the Ziwuling small earthquake cluster

    Directory of Open Access Journals (Sweden)

    Li Yuhang

    2014-08-01

    Full Text Available Small earthquakes (Ms > 2.0 have been recorded from 1970 to the present day and reveal a significant difference in seismicity between the stable Ordos block and its active surrounding area. The southern Ordos block is a conspicuous small earthquake belt clustered and isolated along the NNW direction and extends to the inner stable Ordos block; no active fault can match this small earthquake cluster. In this paper, we analyze the dynamic mechanism of this small earthquake cluster based on the GPS velocity field (from 1999 to 2007, which are mainly from Crustal Movement Observation Network of China (CMONOC with respect to the north and south China blocks. The principal direction of strain rate field, the expansion ratefield, the maximum shear strain rate, and the rotation rate were constrained using the GPS velocity field. The results show that the velocity field, which is bounded by the small earthquake cluster from Tongchuan to Weinan, differs from the strain rate field, and the crustal deformation is left-lateral shear. This left-lateral shear belt not only spatially coincides with the Neo-tectonic belt in the Weihe Basin but also with the NNW small earthquake cluster (the Ziwuling small earthquake cluster. Based on these studies, we speculate that the NNW small earthquake cluster is caused by left-lateral shear slip, which is prone to strain accumulation. When the strain releases along the weak zone of structure, small earthquakes diffuse within its upper crust. The maximum principal compression strees direction changed from NE-SW to NEE-SWW, and the former reverse faults in the southwestern margin of the Ordos block became a left-lateral strike slip due to readjustment of the tectonic strees field after the middle Pleistocene. The NNW Neo-tectonic belt in the Weihe Basin, the different movement character of the inner Weihe Basin (which was demonstrated through GPS measurements and the small earthquake cluster belt reflect the activated

  20. Galaxy clustering and small-scale CBR anisotropy constraints on galaxy origin scenarios

    International Nuclear Information System (INIS)

    Lucchin, F.

    1986-01-01

    The problem of the origin of cosmic structures (galaxies, galaxy clusters,......) represents the crossroads of the modern cosmology: it is correlated both with the theoretical model of the very early universe and with most of the present observational data. In this context, galaxy origin scenarios are reviewed. The cosmological relevance of the observed clustering properties of the universe is outlined. The observational constraints, due to small-scale cosmic background radiation (CBR) anisotropies, on galaxy origin scenarios are discussed. (author)

  1. Development of an interdisciplinary model cluster for tidal water environments

    Science.gov (United States)

    Dietrich, Stephan; Winterscheid, Axel; Jens, Wyrwa; Hartmut, Hein; Birte, Hein; Stefan, Vollmer; Andreas, Schöl

    2013-04-01

    Global climate change has a high potential to influence both the persistence and the transport pathways of water masses and its constituents in tidal waters and estuaries. These processes are linked through dispersion processes, thus directly influencing the sediment and solid suspend matter budgets, and thus the river morphology. Furthermore, the hydrologic regime has an impact on the transport of nutrients, phytoplankton, suspended matter, and temperature that determine the oxygen content within water masses, which is a major parameter describing the water quality. This project aims at the implementation of a so-called (numerical) model cluster in tidal waters, which includes the model compartments hydrodynamics, morphology and ecology. For the implementation of this cluster it is required to continue with the integration of different models that work in a wide range of spatial and temporal scales. The model cluster is thus suggested to lead to a more precise knowledge of the feedback processes between the single interdisciplinary model compartments. In addition to field measurements this model cluster will provide a complementary scientific basis required to address a spectrum of research questions concerning the integral management of estuaries within the Federal Institute of Hydrology (BfG, Germany). This will in particular include aspects like sediment and water quality management as well as adaptation strategies to climate change. The core of the model cluster will consist of the 3D-hydrodynamic model Delft3D (Roelvink and van Banning, 1994), long-term hydrodynamics in the estuaries are simulated with the Hamburg Shelf Ocean Model HAMSOM (Backhaus, 1983; Hein et al., 2012). The simulation results will be compared with the unstructured grid based SELFE model (Zhang and Bapista, 2008). The additional coupling of the BfG-developed 1D-water quality model QSim (Kirchesch and Schöl, 1999; Hein et al., 2011) with the morphological/hydrodynamic models is an

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

    Science.gov (United States)

    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.

  3. Spectroscopic determination of fundamental parameters of small angular diameter galactic open clusters

    Science.gov (United States)

    Ahumada, A. V.; Claria, J. J.; Bica, E.; Parisi, M. C.; Torres, M. C.; Pavani, D. B.

    We present integrated spectra obtained at CASLEO (Argentina) for 9 galactic open clusters of small angular diameter. Two of them (BH 55 and Rup 159) have not been the target of previous research. The flux-calibrated spectra cover the spectral range approx. 3600-6900 A. Using the equivalent widths (EWs) of the Balmer lines and comparing the cluster spectra with template spectra, we determined E(B-V) colour excesses and ages for the present cluster sample. The parameters obtained for 6 of the clusters show good agreement with previous determinations based mainly on photometric methods. This is not the case, however, for BH 90, a scarcely reddened cluster, for which Moffat and Vogt (1975, Astron. and Astroph. SS, 20, 125) derived E(B-V) = 0.51. We explain and justify the strong discrepancy found for this object. According to the present analysis, 3 clusters are very young (Bo 14, Tr 15 and Tr 27), 2 are moderately young (NGC 6268 and BH 205), 3 are Hyades-like clusters (Rup 164, BH 90 and BH 55) and only one is an intermediate-age cluster (Rup 159).

  4. Big Fish in Small Ponds: massive stars in the low-mass clusters of M83

    Energy Technology Data Exchange (ETDEWEB)

    Andrews, J. E.; Calzetti, D.; McElwee, Sean [Department of Astronomy, University of Massachusetts, Amherst, MA 01003 (United States); Chandar, R. [Department of Physics and Astronomy, University of Toledo, Toledo, OH 43606 (United States); Elmegreen, B. G. [IBM T. J. Watson Research Center, Yorktown Heights, NY 10598 (United States); Kennicutt, R. C. [Institute of Astronomy, University of Cambridge, Madingley Road, Cambridge CB3 0HA (United Kingdom); Kim, Hwihyun [School of Earth and Space Exploration, Arizona State University, Tempe, AZ 85287-1404 (United States); Krumholz, Mark R. [Department of Astronomy and Astrophysics, University of California, 1156 High Street, Santa Cruz, CA 95064 (United States); Lee, J. C.; Whitmore, B. [Space Telescope Science Institute, 3700 San Martin Drive, Baltimore, MD 21218 (United States); O' Connell, R. W., E-mail: jandrews@astro.umass.edu, E-mail: callzetti@astro.umass.edu [Department of Astronomy, University of Virginia, P.O. Box 400325, Charlottesville, VA 22904-4325 (United States)

    2014-09-20

    We have used multi-wavelength Hubble Space Telescope WFC3 data of the starbursting spiral galaxy M83 in order to measure variations in the upper end of the stellar initial mass function (uIMF) using the production rate of ionizing photons in unresolved clusters with ages ≤ 8 Myr. As in earlier papers on M51 and NGC 4214, the uIMF in M83 is consistent with a universal IMF, and stochastic sampling of the stellar populations in the ∼<10{sup 3} M {sub ☉} clusters are responsible for any deviations in this universality. The ensemble cluster population, as well as individual clusters, also imply that the most massive star in a cluster does not depend on the cluster mass. In fact, we have found that these small clusters seem to have an over-abundance of ionizing photons when compared to an expected universal or truncated IMF. This also suggests that the presence of massive stars in these clusters does not affect the star formation in a destructive way.

  5. The structure of small clusters ejected by ion bombardment of solids

    International Nuclear Information System (INIS)

    Ali, M.; Smith, R.

    1993-01-01

    The structure of small clusters predicted by the many-body potentials used in Molecular Dynamics (MD) simulations of semiconductor processes is investigated. The potential minima are determined by using global optimisation algorithms which also find the local minima. It is shown that there are many such local minima for the Tersoff type potentials. If an MD simulation requires an accurate description of the small cluster geometries and energetics, then the potential can describe them provided they are included in the fitting process. (Author)

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

    Science.gov (United States)

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

    2017-07-01

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

  7. Impact of water drops on small targets

    Science.gov (United States)

    Rozhkov, A.; Prunet-Foch, B.; Vignes-Adler, M.

    2002-10-01

    The collision of water drops against small targets was studied experimentally by means of a high-speed photography technique. The drop impact velocity was about 3.5 m/s. Drop diameters were in the range of 2.8-4.0 mm. The target was a stainless steel disk of 3.9 mm diameter. The drop spread beyond the target like a central cap surrounded by a thin, slightly conical lamella bounded by a thicker rim. By mounting a small obstacle near the target, surface-tension driven Mach waves in the flowing lamella were generated, which are formally equivalent to the familiar compressibility driven Mach waves in gas dynamics. From the measurement of the Mach angle, the values of some flow parameters could be obtained as functions of time, which provided insight into the flow structure. The liquid flowed from the central cap to the liquid rim through the thin lamella at constant momentum flux. At a certain stage of the process, most of the liquid accumulated in the rim and the internal part of the lamella became metastable. In this situation, a rupture wave propagating through the metastable internal part of the lamella caused the rim to retract while forming outwardly directed secondary jets. The jets disintegrated into secondary droplets due to the Savart-Plateau-Rayleigh instability. Prior to the end of the retraction, an internal circular wave of rupture was formed. It originated at the target and then it propagated to meet the retracting rim. Their meeting resulted in a crown of tiny droplets. A theoretical analysis of the ejection process is proposed.

  8. Observations on small anionic clusters in an electrostatic ion beam trap

    International Nuclear Information System (INIS)

    Eritt, Markus

    2008-01-01

    The term atomic cluster relates to compounds of at least two or three atoms. Thereby the physical properties are size dependent and the property transitions between single atoms and bulk material are not always smooth. Ion traps allow it to observe internal cluster properties independent from the influence of external forces. In this work the electron induced decay of singly negatively charged atomic clusters was observed. The dissociation cross section of the clusters is dominated by detachment of the only weakly bound outer electrons. For simple atoms at low electron energies a simple scaling law can be obtained that includes only the binding energies of the valence electrons. Nevertheless for larger sizes theoretical calculations predict so called ''giant resonances'' as dominant decay process in metal clusters. Due to mass limitations in storage rings exist so far only cross section measurements for simple anions and small negative molecules. In this work the electron detachment cross sections of small negatively charged carbon (C n - n=2-12), aluminium (Al n - n=2-7) and silver clusters (Ag n - n=1-11) were measured in an electrostatic ion beam trap. The classical scaling law, including only the binding energies of the valence electrons, turned out to be not sufficient, especially for larger clusters. In order to improve the correlation between measured and predicted values it was proposed to involve the influence of the cluster volume and the specific polarisability induced by long range coulomb interaction. For silver clusters the best agreement was obtained using a combination of the projected area reduced by the polarisability. The existence of ''giant resonances'' could not be confirmed. According to theory for clusters with a broad internal energy distribution, a power-law decay close to 1/time is expected. For some clusters the lifetime behaviour would be strongly quenched by photon emission. The thermionic evaporative decay of anionic aluminium and

  9. Observations on small anionic clusters in an electrostatic ion beam trap

    Energy Technology Data Exchange (ETDEWEB)

    Eritt, Markus

    2008-10-02

    The term atomic cluster relates to compounds of at least two or three atoms. Thereby the physical properties are size dependent and the property transitions between single atoms and bulk material are not always smooth. Ion traps allow it to observe internal cluster properties independent from the influence of external forces. In this work the electron induced decay of singly negatively charged atomic clusters was observed. The dissociation cross section of the clusters is dominated by detachment of the only weakly bound outer electrons. For simple atoms at low electron energies a simple scaling law can be obtained that includes only the binding energies of the valence electrons. Nevertheless for larger sizes theoretical calculations predict so called ''giant resonances'' as dominant decay process in metal clusters. Due to mass limitations in storage rings exist so far only cross section measurements for simple anions and small negative molecules. In this work the electron detachment cross sections of small negatively charged carbon (C{sub n}{sup -} n=2-12), aluminium (Al{sub n}{sup -} n=2-7) and silver clusters (Ag{sub n}{sup -} n=1-11) were measured in an electrostatic ion beam trap. The classical scaling law, including only the binding energies of the valence electrons, turned out to be not sufficient, especially for larger clusters. In order to improve the correlation between measured and predicted values it was proposed to involve the influence of the cluster volume and the specific polarisability induced by long range coulomb interaction. For silver clusters the best agreement was obtained using a combination of the projected area reduced by the polarisability. The existence of ''giant resonances'' could not be confirmed. According to theory for clusters with a broad internal energy distribution, a power-law decay close to 1/time is expected. For some clusters the lifetime behaviour would be strongly quenched by photon

  10. Electric dipole moments of nanosolvated acid molecules in water clusters.

    Science.gov (United States)

    Guggemos, Nicholas; Slavíček, Petr; Kresin, Vitaly V

    2015-01-30

    The electric dipole moments of (H2O)nDCl (n=3-9) clusters have been measured by the beam-deflection method. Reflecting the (dynamical) charge distribution within the system, the dipole moment contributes information about the microscopic structure of nanoscale solvation. The addition of a DCl molecule to a water cluster results in a strongly enhanced susceptibility. There is evidence for a noticeable rise in the dipole moment occurring at n≈5-6. This size is consistent with predictions for the onset of ionic dissociation. Additionally, a molecular-dynamics model suggests that even with a nominally bound impurity an enhanced dipole moment can arise due to the thermal and zero-point motion of the proton and the water molecules. The experimental measurements and the calculations draw attention to the importance of fluctuations in defining the polarity of water-based nanoclusters and generally to the essential role played by motional effects in determining the response of fluxional nanoscale systems under realistic conditions.

  11. Washington photometry of 14 intermediate-age to old star clusters in the Small Magellanic Cloud

    Science.gov (United States)

    Piatti, Andrés E.; Clariá, Juan J.; Bica, Eduardo; Geisler, Doug; Ahumada, Andrea V.; Girardi, Léo

    2011-10-01

    We present CCD photometry in the Washington system C, T1 and T2 passbands down to T1˜ 23 in the fields of L3, L28, HW 66, L100, HW 79, IC 1708, L106, L108, L109, NGC 643, L112, HW 84, HW 85 and HW 86, 14 Small Magellanic Cloud (SMC) clusters, most of them poorly studied objects. We measured T1 magnitudes and C-T1 and T1-T2 colours for a total of 213 516 stars spread throughout cluster areas of 14.7 × 14.7 arcmin2 each. We carried out an in-depth analysis of the field star contamination of the colour-magnitude diagrams (CMDs) and statistically cleaned the cluster CMDs. Based on the best fits of isochrones computed by the Padova group to the (T1, C-T1) CMDs, as well as from the δ(T1) index and the standard giant branch procedure, we derived ages and metallicities for the cluster sample. With the exception of IC 1708, a relatively metal-poor Hyades-age cluster, the remaining 13 objects are between intermediate and old age (from 1.0 to 6.3 Gyr), their [Fe/H] values ranging from -1.4 to -0.7 dex. By combining these results with others available in the literature, we compiled a sample of 43 well-known SMC clusters older than 1 Gyr, with which we produced a revised age distribution. We found that the present clusters' age distribution reveals two primary excesses of clusters at t˜ 2 and 5 Gyr, which engraves the SMC with clear signs of enhanced formation episodes at both ages. In addition, we found that from the birth of the SMC cluster system until approximately the first 4 Gyr of its lifetime, the cluster formation resembles that of a constant formation rate scenario.

  12. Small traveling clusters in attractive and repulsive Hamiltonian mean-field models.

    Science.gov (United States)

    Barré, Julien; Yamaguchi, Yoshiyuki Y

    2009-03-01

    Long-lasting small traveling clusters are studied in the Hamiltonian mean-field model by comparing between attractive and repulsive interactions. Nonlinear Landau damping theory predicts that a Gaussian momentum distribution on a spatially homogeneous background permits the existence of traveling clusters in the repulsive case, as in plasma systems, but not in the attractive case. Nevertheless, extending the analysis to a two-parameter family of momentum distributions of Fermi-Dirac type, we theoretically predict the existence of traveling clusters in the attractive case; these findings are confirmed by direct N -body numerical simulations. The parameter region with the traveling clusters is much reduced in the attractive case with respect to the repulsive case.

  13. Ab initio study of neutral (TiO2)n clusters and their interactions with water and transition metal atoms

    International Nuclear Information System (INIS)

    Çakır, D; Gülseren, O

    2012-01-01

    We have systematically investigated the growth behavior and stability of small stoichiometric (TiO 2 ) n (n = 1-10) clusters as well as their structural, electronic and magnetic properties by using the first-principles plane wave pseudopotential method within density functional theory. In order to find out the ground state geometries, a large number of initial cluster structures for each n has been searched via total energy calculations. Generally, the ground state structures for the case of n = 1-9 clusters have at least one monovalent O atom, which only binds to a single Ti atom. However, the most stable structure of the n = 10 cluster does not have any monovalent O atom. On the other hand, Ti atoms are at least fourfold coordinated for the ground state structures for n ≥ 4 clusters. Our calculations have revealed that clusters prefer to form three-dimensional structures. Furthermore, all these stoichiometric clusters have nonmagnetic ground state. The formation energy and the highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gap for the most stable structure of (TiO 2 ) n clusters for each n have also been calculated. The formation energy and hence the stability increases as the cluster size grows. In addition, the interactions between the ground state structure of the (TiO 2 ) n cluster and a single water molecule have been studied. The binding energy (E b ) of the H 2 O molecule exhibits an oscillatory behavior with the size of the clusters. A single water molecule preferably binds to the cluster Ti atom through its oxygen atom, resulting an average binding energy of 1.1 eV. We have also reported the interaction of the selected clusters (n = 3, 4, 10) with multiple water molecules. We have found that additional water molecules lead to a decrease in the binding energy of these molecules to the (TiO 2 ) n clusters. Finally, the adsorption of transition metal (TM) atoms (V, Co and Pt) on the n = 10 cluster has been

  14. Focus-based filtering + clustering technique for power-law networks with small world phenomenon

    Science.gov (United States)

    Boutin, François; Thièvre, Jérôme; Hascoët, Mountaz

    2006-01-01

    Realistic interaction networks usually present two main properties: a power-law degree distribution and a small world behavior. Few nodes are linked to many nodes and adjacent nodes are likely to share common neighbors. Moreover, graph structure usually presents a dense core that is difficult to explore with classical filtering and clustering techniques. In this paper, we propose a new filtering technique accounting for a user-focus. This technique extracts a tree-like graph with also power-law degree distribution and small world behavior. Resulting structure is easily drawn with classical force-directed drawing algorithms. It is also quickly clustered and displayed into a multi-level silhouette tree (MuSi-Tree) from any user-focus. We built a new graph filtering + clustering + drawing API and report a case study.

  15. Study of small carbon and semiconductor clusters using negative ion threshold photodetachment spectroscopy

    International Nuclear Information System (INIS)

    Arnold, C.C.

    1994-08-01

    The bonding and electronics of several small carbon and semiconductor clusters containing less than ten atoms are probed using negative ion threshold photodetachment (zero electron kinetic energy, or ZEKE) spectroscopy. ZEKE spectroscopy is a particularly advantageous technique for small cluster study, as it combines mass selection with good spectroscopic resolution. The ground and low-lying electronic states of small clusters in general can be accessed by detaching an electron from the ground anion state. The clusters studied using this technique and described in this work are C 6 - /C 6 , Si n - /Si n (n = 2, 3, 4), Ge 2 - /Ge 2 , In 2 P - /In 2 P,InP 2 - /InP 2 , and Ga 2 As - . The total photodetachment cross sections of several other small carbon clusters and the ZEKE spectrum of the I - ·CH 3 I S N 2 reaction complex are also presented to illustrate the versatility of the experimental apparatus. Clusters with so few atoms do not exhibit bulk properties. However, each specie exhibits bonding properties that relate to the type of bonding found in the bulk. C 6 , as has been predicted, exhibits a linear cumulenic structure, where double bonds connect all six carbon atoms. This double bonding reflects how important π bonding is in certain phases of pure carbon (graphite and fullerenes). The symmetric stretch frequencies observed in the C 6 - spectra, however, are in poor agreement with the calculated values. Also observed as sharp structure in total photodetachment cross section scans was an excited anion state bound by only ∼40 cm -1 relative to the detachment continuum. This excited anion state appears to be a valence bound state, possible because of the high electron affinity of C 6 , and the open shell of the anion

  16. The nature and role of the gold-krypton interactions in small neutral gold clusters.

    Science.gov (United States)

    Mancera, Luis A; Benoit, David M

    2015-03-26

    We investigate the nature and role of krypton embedding in small neutral gold clusters. For some of these clusters, we observe a particular site-dependent character of the Kr binding that does not completely follow the criterion of binding at low-coordinated sites, widely accepted for interaction of a noble gas with closed-shell metal systems such as metal surfaces. We aim at understanding the effect of low dimensionality and open-shell electronic structure of the odd-numbered clusters on the noble gas-metal cluster interaction. First, we investigate the role of attractive and repulsive forces, and the frontier molecular orbitals. Second, we investigate the Au-Kr interaction in terms of reactivity and bonding character. We use a reactivity index derived from Fukui formalism, and criteria provided by the electron localization function (ELF), in order to classify the type of bonding. We carry out this study on the minimum energy structures of neutral gold clusters, as obtained using pseudo potential plane-wave density functional theory (DFT). A model is proposed that includes the effect of attractive electrostatic, van der Waals and repulsive forces, together with effects originating from orbital overlap. This satisfactorily explains minimum configurations of the noble gas-gold cluster systems, the site preference of the noble gas atoms, and changes in electronic properties.

  17. AGE DETERMINATION OF SIX INTERMEDIATE-AGE SMALL MAGELLANIC CLOUD STAR CLUSTERS WITH HST/ACS

    International Nuclear Information System (INIS)

    Glatt, Katharina; Kayser, Andrea; Grebel, Eva K.; Sabbi, Elena; Gallagher, John S. III; Harbeck, Daniel; Nota, Antonella; Sirianni, Marco; Clementini, Gisella; Tosi, Monica; Koch, Andreas; Da Costa, Gary

    2008-01-01

    We present a photometric analysis of the star clusters Lindsay 1, Kron 3, NGC 339, NGC 416, Lindsay 38, and NGC 419 in the Small Magellanic Cloud (SMC), observed with the Hubble Space Telescope Advanced Camera for Surveys (ACS) in the F555W and F814W filters. Our color-magnitude diagrams (CMDs) extend ∼3.5 mag deeper than the main-sequence turnoff points, deeper than any previous data. Cluster ages were derived using three different isochrone models: Padova, Teramo, and Dartmouth, which are all available in the ACS photometric system. Fitting observed ridgelines for each cluster, we provide a homogeneous and unique set of low-metallicity, single-age fiducial isochrones. The cluster CMDs are best approximated by the Dartmouth isochrones for all clusters, except for NGC 419 where the Padova isochrones provided the best fit. Using Dartmouth isochrones we derive ages of 7.5 ± 0.5 Gyr (Lindsay 1), 6.5 ± 0.5 Gyr (Kron 3), 6 ± 0.5 Gyr (NGC 339), 6 ± 0.5 Gyr (NGC 416), and 6.5 ± 0.5 Gyr (Lindsay 38). The CMD of NGC 419 shows several main-sequence turnoffs, which belong to the cluster and to the SMC field. We thus derive an age range of 1.2-1.6 Gyr for NGC 419. We confirm that the SMC contains several intermediate-age populous star clusters with ages unlike those of the Large Magellanic Cloud and the Milky Way. Interestingly, our intermediate-age star clusters have a metallicity spread of ∼0.6 dex, which demonstrates that the SMC does not have a smooth, monotonic age-metallicity relation. We find an indication for centrally-concentrated blue straggler star candidates in NGC 416, while these are not present for the other clusters. Using the red clump magnitudes, we find that the closest cluster, NGC 419 (∼50 kpc), and the farthest cluster, Lindsay 38 (∼67 kpc), have a relative distance of ∼17 kpc, which confirms the large depth of the SMC. The three oldest SMC clusters (NGC 121, Lindsay 1, and Kron 3) lie in the northwestern part of the SMC, while the youngest

  18. Hydraulic Network Modelling of Small Community Water Distribution ...

    African Journals Online (AJOL)

    Prof Anyata

    ... design of a small community (Sakwa) water distribution network in North Eastern geopolitical region of Nigeria using ..... self cleansing drinking water distribution system is set at 0.4m/s, .... distribution network offers advantages over manual ...

  19. Distinct Short-Range Order Is Inherent to Small Amorphous Calcium Carbonate Clusters (<2 nm)

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Shengtong [Physical Chemistry, University of Konstanz, Universitätsstrasse 10 78457 Konstanz Germany; School of Chemical Engineering, State Key Laboratory of Chemical Engineering, Shanghai Key Laboratory of Multiphase Materials Chemical Engineering, East China University of Science and Technology, 130 Meilong Road Shanghai 200237 P.R. China; Chevrier, Daniel M. [Department of Chemistry and Institute for Research in Materials, Dalhousie University, Halifax Nova Scotia B3H 4R2 Canada; Zhang, Peng [Department of Chemistry and Institute for Research in Materials, Dalhousie University, Halifax Nova Scotia B3H 4R2 Canada; Gebauer, Denis [Physical Chemistry, University of Konstanz, Universitätsstrasse 10 78457 Konstanz Germany; Cölfen, Helmut [Physical Chemistry, University of Konstanz, Universitätsstrasse 10 78457 Konstanz Germany

    2016-09-09

    Amorphous intermediate phases are vital precursors in the crystallization of many biogenic minerals. While inherent short-range orders have been found in amorphous calcium carbonates (ACCs) relating to different crystalline forms, it has never been clarified experimentally whether such orders already exist in very small clusters less than 2 nm in size. Here, we studied the stability and structure of 10,12-pentacosadiynoic acid (PCDA) protected ACC clusters with a core size of ca. 1.4 nm consisting of only seven CaCO3 units. Ligand concentration and structure are shown to be key factors in stabilizing the ACC clusters. More importantly, even in such small CaCO3 entities, a proto-calcite short-range order can be identified but with a relatively high degree of disorder that arises from the very small size of the CaCO3 core. Our findings support the notion of a structural link between prenucleation clusters, amorphous intermediates, and final crystalline polymorphs, which appears central to the understanding of polymorph selection.

  20. Electrostrictive deformations in small carbon clusters, hydrocarbon molecules, and carbon nanotubes

    International Nuclear Information System (INIS)

    Cabria, I.; Lopez, M. J.; Alonso, J. A.; Amovilli, C.; March, N. H.

    2006-01-01

    The electrostrictive response of small carbon clusters, hydrocarbon molecules, and carbon nanotubes is investigated using the density functional theory. For ringlike carbon clusters, one can get insight on the deformations induced by an electric field from a simple two-dimensional model in which the positive charge of the carbon ions is smeared out in a circular homogeneous line of charge and the electronic density is calculated for a constant applied electric field within a two-dimensional Thomas-Fermi method. According to the Hellmann-Feynman theorem, this model predicts, for fields of about 1 V/A ring , only a small elongation of the ring clusters in the direction of the electric field. Full three-dimensional density functional calculations with an external electric field show similar small deformations in the ring carbon clusters compared to the simple model. The saturated benzene and phenanthrene hydrocarbon molecules do not experience any deformation, even under the action of relatively intense (1 V/A ring ) electric fields. In contrast, finite carbon nanotubes experience larger elongations (∼2.9%) induced by relatively weak (0.1 V/A ring ) applied electric fields. Both C-C bond length elongation and the deformation of the honeycomb structure contribute equally to the nanotube elongation. The effect of the electric field in hydrogen terminated nanotubes is reduced with respect to the nanotubes with dangling bonds in the edges

  1. The complex of measures on inclusion of small businesses in innovation clusters

    Directory of Open Access Journals (Sweden)

    A. V. Kupchinsky

    2016-01-01

    Full Text Available Modern practice of managing and its display in scientific publications demonstrate that development of world economy with all evidence proves the major role and the importance of sector of small business structures in national economy. In the modern world the national economy in many respects began to be determined by the balanced and sustainable development of the small business structures recognized now as conductors and creators of new opening and technologies, moreover, as the strategic instrument of the structural transformations of a modern economic system of the country often directed to high-quality increase in efficiency of reproduction process of regional economy. Now in Russia the level of development of an innovative entrepreneurship is very low. It is possible to state lack of properly created institutional environment for development of a small entrepreneurship in the innovative sphere. Clasterisation represents process of consolidation of a number of the organizations of various industries for increase in competitiveness, implementation of innovations, effective development and receipt of other benefits. According to separation of economy on real and virtual, the possibility of creation of both real, and virtual clusters increases. Creation and development of regional clusters will help to create the necessary level of activity of small business structures in innovative activities that will favorably affect increase in competitiveness of both regional, and national economy. The package of measures including measures for involvement of small business structures in clusters is developed for development of a cluster initiative and increase in innovative development of the region. Application of this program will allow to reach synergy effect at the expense of high degree of concentration and cooperation of small business structures and increase in effectiveness of their activities.

  2. Push-and-stick mechanism for charged and excited small cluster emission under ion bombardment

    International Nuclear Information System (INIS)

    Bitensky, I.S.; Parilis, E.S.; Wojciechowski, I.A.

    1992-01-01

    The mechanism for the formation, excitation and ionization of small clusters emitted under ion bombardment is discussed. It is shown that the increased degree of ionization for the transition metal dimers, trimers and tetramers can be explained by the existence of an additional effective channel for their formation, namely the associative ionization process. A simple estimate shows that the sticking together of a fast cascade atom and the pushed out surface atom is 30-40 times more effective for dimer formation, than the recombination of two fast atoms. This push-and-stick mechanism of cluster formation could also be effective for the formation of trimers and tetramers. (orig.)

  3. Relative dispersion of clustered drifters in a small micro-tidal estuary

    Science.gov (United States)

    Suara, Kabir; Chanson, Hubert; Borgas, Michael; Brown, Richard J.

    2017-07-01

    Small tide-dominated estuaries are affected by large scale flow structures which combine with the underlying bed generated smaller scale turbulence to significantly increase the magnitude of horizontal diffusivity. Field estimates of horizontal diffusivity and its associated scales are however rare due to limitations in instrumentation. Data from multiple deployments of low and high resolution clusters of GPS-drifters are used to examine the dynamics of a surface flow in a small micro-tidal estuary through relative dispersion analyses. During the field study, cluster diffusivity, which combines both large- and small-scale processes ranged between, 0.01 and 3.01 m2/s for spreading clusters and, -0.06 and -4.2 m2/s for contracting clusters. Pair-particle dispersion, Dp2, was scale dependent and grew as Dp2 ∼ t1.83 in streamwise and Dp2 ∼ t0.8 in cross-stream directions. At small separation scale, pair-particle (d law and became weaker as separation scale increases. Pair-particle diffusivity was described as Kp ∼ d1.01 and Kp ∼ d0.85 in the streamwise and cross-stream directions, respectively for separation scales ranging from 0.1 to 10 m. Two methods were used to identify the mechanism responsible for dispersion within the channel. The results clearly revealed the importance of strain fields (stretching and shearing) in the spreading of particles within a small micro-tidal channel. The work provided input for modelling dispersion of passive particle in shallow micro-tidal estuaries where these were not previously experimentally studied.

  4. FINANCING ASSISTANCE AVAILABLE FOR SMALL PUBLIC WATER SYSTEMS

    Science.gov (United States)

    Many small and very small drinking water systems require repair and upgrading if they are to comply with the Safe Drinking Water Act of 1974 and its amendments. Often, dispersed population makes infracstructure expensive on a per-capita basis. Funding shortages at the federal, ...

  5. Guided basin-hopping search of small boron clusters with density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Ng, Wei Chun; Yoon, Tiem Leong [School of Physics, Universiti Sains Malaysia, 11800 USM, Penang (Malaysia); Lim, Thong Leng [Faculty of Engineering and Technology, Multimedia University, Melacca Campus, 75450 Melaka (Malaysia)

    2015-04-24

    The search for the ground state structures of Boron clusters has been a difficult computational task due to the unique metalloid nature of Boron atom. Previous research works had overcome the problem in the search of the Boron ground-state structures by adding symmetry constraints prior to the process of locating the local minima in the potential energy surface (PES) of the Boron clusters. In this work, we shown that, with the deployment of a novel computational approach that incorporates density functional theory (DFT) into a guided global optimization search algorithm based on basin-hopping, it is possible to directly locate the local minima of small Boron clusters in the PES at the DFT level. The ground-state structures search algorithm as proposed in this work is initiated randomly and needs not a priori symmetry constraint artificially imposed throughout the search process. Small sized Boron clusters so obtained compare well to the results obtained by similar calculations in the literature. The electronic properties of each structures obtained are calculated within the DFT framework.

  6. Guided basin-hopping search of small boron clusters with density functional theory

    International Nuclear Information System (INIS)

    Ng, Wei Chun; Yoon, Tiem Leong; Lim, Thong Leng

    2015-01-01

    The search for the ground state structures of Boron clusters has been a difficult computational task due to the unique metalloid nature of Boron atom. Previous research works had overcome the problem in the search of the Boron ground-state structures by adding symmetry constraints prior to the process of locating the local minima in the potential energy surface (PES) of the Boron clusters. In this work, we shown that, with the deployment of a novel computational approach that incorporates density functional theory (DFT) into a guided global optimization search algorithm based on basin-hopping, it is possible to directly locate the local minima of small Boron clusters in the PES at the DFT level. The ground-state structures search algorithm as proposed in this work is initiated randomly and needs not a priori symmetry constraint artificially imposed throughout the search process. Small sized Boron clusters so obtained compare well to the results obtained by similar calculations in the literature. The electronic properties of each structures obtained are calculated within the DFT framework

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

    Science.gov (United States)

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

    2014-05-01

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

  8. Thermodynamics of Small Alkali Metal Halide Cluster Ions: Comparison of Classical Molecular Simulations with Experiment and Quantum Chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Vlcek, Lukas [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Uhlik, Filip [Charles Univ., Prague (Czech Republic); Moucka, Filip [Purkinje Univ. (Czech Republic); Nezbeda, Ivo [Purkinje Univ. (Czech Republic); Academy of Sciences of the Czech Republic (ASCR), Prague (Czech Republic); Chialvo, Ariel A. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

    2015-12-16

    We evaluate the ability of selected classical molecular models to describe the thermodynamic and structural aspects of gas-phase hydration of alkali halide ions and the formation of small water clusters. To understand the effect of many-body interactions (polarization) and charge penetration effects on the accuracy of a force field, we perform Monte Carlo simulations with three rigid water models using different functional forms to account for these effects: (i) point charge non-polarizable SPC/E, (ii) Drude point charge polarizable SWM4- DP, and (iii) Drude Gaussian charge polarizable BK3. Model predictions are compared with experimental Gibbs free energies and enthalpies of ion hydration, and with microscopic structural properties obtained from quantum DFT calculations. We find that all three models provide comparable predictions for pure water clusters and cation hydration, but differ significantly in their description of anion hydration. None of the investigated classical force fields can consistently and quantitatively reproduce the experimental gas phase hydration thermodynamics. The outcome of this study highlights the relation between the functional form that describes the effective intermolecular interactions and the accuracy of the resulting ion hydration properties.

  9. Study of small carbon and semiconductor clusters using negative ion threshold photodetachment spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Arnold, Caroline Chick [Univ. of California, Berkeley, CA (United States)

    1994-08-01

    The bonding and electronics of several small carbon and semiconductor clusters containing less than ten atoms are probed using negative ion threshold photodetachment (zero electron kinetic energy, or ZEKE) spectroscopy. ZEKE spectroscopy is a particularly advantageous technique for small cluster study, as it combines mass selection with good spectroscopic resolution. The ground and low-lying electronic states of small clusters in general can be accessed by detaching an electron from the ground anion state. The clusters studied using this technique and described in this work are C6-/C6, Sin-/Sin (n = 2, 3, 4), Ge2-/Ge2, In2P-/In2P,InP2-/InP2, and Ga2As-. The total photodetachment cross sections of several other small carbon clusters and the ZEKE spectrum of the I-•CH3I SN2 reaction complex are also presented to illustrate the versatility of the experimental apparatus. Clusters with so few atoms do not exhibit bulk properties. However, each specie exhibits bonding properties that relate to the type of bonding found in the bulk. C6, as has been predicted, exhibits a linear cumulenic structure, where double bonds connect all six carbon atoms. This double bonding reflects how important π bonding is in certain phases of pure carbon (graphite and fullerenes). The symmetric stretch frequencies observed in the C6- spectra, however, are in poor agreement with the calculated values. Also observed as sharp structure in total photodetachment cross section scans was an excited anion state bound by only ~40 cm-1 relative to the detachment continuum. This excited anion state appears to be a valence bound state, possible because of the high electron affinity of C6, and the open shell of the anion.

  10. Computational studies of atmospherically-relevant chemical reactions in water clusters and on liquid water and ice surfaces.

    Science.gov (United States)

    Gerber, R Benny; Varner, Mychel E; Hammerich, Audrey D; Riikonen, Sampsa; Murdachaew, Garold; Shemesh, Dorit; Finlayson-Pitts, Barbara J

    2015-02-17

    CONSPECTUS: Reactions on water and ice surfaces and in other aqueous media are ubiquitous in the atmosphere, but the microscopic mechanisms of most of these processes are as yet unknown. This Account examines recent progress in atomistic simulations of such reactions and the insights provided into mechanisms and interpretation of experiments. Illustrative examples are discussed. The main computational approaches employed are classical trajectory simulations using interaction potentials derived from quantum chemical methods. This comprises both ab initio molecular dynamics (AIMD) and semiempirical molecular dynamics (SEMD), the latter referring to semiempirical quantum chemical methods. Presented examples are as follows: (i) Reaction of the (NO(+))(NO3(-)) ion pair with a water cluster to produce the atmospherically important HONO and HNO3. The simulations show that a cluster with four water molecules describes the reaction. This provides a hydrogen-bonding network supporting the transition state. The reaction is triggered by thermal structural fluctuations, and ultrafast changes in atomic partial charges play a key role. This is an example where a reaction in a small cluster can provide a model for a corresponding bulk process. The results support the proposed mechanism for production of HONO by hydrolysis of NO2 (N2O4). (ii) The reactions of gaseous HCl with N2O4 and N2O5 on liquid water surfaces. Ionization of HCl at the water/air interface is followed by nucleophilic attack of Cl(-) on N2O4 or N2O5. Both reactions proceed by an SN2 mechanism. The products are ClNO and ClNO2, precursors of atmospheric atomic chlorine. Because this mechanism cannot result from a cluster too small for HCl ionization, an extended water film model was simulated. The results explain ClNO formation experiments. Predicted ClNO2 formation is less efficient. (iii) Ionization of acids at ice surfaces. No ionization is found on ideal crystalline surfaces, but the process is efficient on

  11. Municipal water powers small hydro in California

    Energy Technology Data Exchange (ETDEWEB)

    Townsend, C.W.

    1985-07-01

    The city council of San Luis Obispo, California approved a scheme in 1984 to install a hydropower plant into an existing water distribution network. The Stenner Canyon project is under construction on the site of an abandoned water treatment plant. A 750 kW Pelton turbine will be fed via a 20 km pipeline from the Salimas Reservoir. A remote telemetry system will control turbine output. The primary objectives are to generate extra power for the area and provide additional revenue for the city. Computer simulation helped hydraulics engineers design the system. Tax-exempt industrial development bonds will finance the $1.5 million project. 2 figures.

  12. Economic study of the treatment of surface water by small ...

    African Journals Online (AJOL)

    The purpose of this work is to evaluate the possibility of utilising an ultrafiltration process for the treatment of water from the dam in the Kabylia region of Algeria and, in particular, for the provision of drinking water to people living in dispersed small villages. The water quality was determined by measuring turbidity, and ...

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

    Science.gov (United States)

    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.

  14. Ionization of water clusters by fast Highly Charged Ions: Stability, fragmentation, energetics and charge mobility

    International Nuclear Information System (INIS)

    Legendre, S; Maisonny, R; Capron, M; Bernigaud, V; Cassimi, A; Gervais, B; Grandin, J-P; Huber, B A; Manil, B; Rousseau, P; Tarisien, M; Adoui, L; Lopez-Tarifa, P; AlcamI, M; MartIn, F; Politis, M-F; Penhoat, M A Herve du; Vuilleumier, R; Gaigeot, M-P; Tavernelli, I

    2009-01-01

    We study dissociative ionization of water clusters by impact of fast Ni ions. Cold Target Recoil Ion Momentum Spectroscopy (COLTRIMS) is used to obtain information about stability, energetics and charge mobility of the ionized clusters. An unusual stability of the (H 2 O) 4 H ''+ ion is observed, which could be the signature of the so called ''Eigen'' structure in gas phase water clusters. High charge mobility, responsible for the formation of protonated water clusters that dominate the mass spectrum, is evidenced. These results are supported by CPMD and TDDFT simulations, which also reveal the mechanisms of such mobility.

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

    Science.gov (United States)

    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.

  16. Identification and Mapping of Readiness of Micro and Small Coffee Industry Cluster Development

    Directory of Open Access Journals (Sweden)

    Lya Aklimawati

    2015-12-01

    Full Text Available Cluster development of micro and small-scaled coffee industry is an effortto improve the economy of community by utilizing local resources. This studywas aimed to identify phase of cluster growth through determinant factors ofindustrial cluster growth; to assess a linkage between economy players in theindustrial cluster; and to identify strength, weakness, opportunity, and threat incoffee industry development. This research was carried out in Sumberwringin,Bondowoso District, East Java. Survey method through direct observation andinterviews were conducted in this study. Data collected included primary andsecondary data. Number of respondents were 25 industry players selected byjudgement sampling method. The data were analyzed by exploratory descriptivewith content analysis method. This research concluded that industrial clusterstudied was still in phase of formation and initiative (embryo and its growthpattern followed Pattern III. Interrelationship between core industries has notbeen established, while linkage between core industries and supporting industrieshad already well-established. Strength and opportunity in coffee industrydevelopment included raw materials availability, market segment growth. Smalland micro enterprises credit facility, supporting facility, and labor availability.Constraints and threat faced by coffee industry included limited market access,in adequate machineries, limited working capital, raw materials quality, inconsistentproduct quality, credit claim, and competitors.

  17. Magnetism, structure and chemical order in small CoPd clusters: A first-principles study

    Energy Technology Data Exchange (ETDEWEB)

    Mokkath, Junais Habeeb, E-mail: Junais.Mokkath@kaust.edu.sa

    2014-01-15

    The structural, electronic and magnetic properties of small Co{sub m}Pd{sub n}(N=m+n=8,m=0−N) nanoalloy clusters are studied in the framework of a generalized-gradient approximation to density-functional theory. The optimized cluster structures have a clear tendency to maximize the number of nearest-neighbor CoCo pairs. The magnetic order is found to be ferromagnetic-like (FM) for all the ground-state structures. Antiferromagnetic-like spin arrangements were found in some low-lying isomers. The average magnetic moment per atom μ{sup ¯}{sub N} increases approximately linearly with Co content. A remarkable enhancement of the local Co moments is observed as a result of Pd doping. This is a consequence of the increase in the number of Co d holes, due to CoPd charge transfer, combined with the reduced local coordination. The influence of spin–orbit interactions on the cluster properties is also discussed. - Highlights: • This work analyses the structural and magnetic properties of CoPd nanoclusters. • The magnetic order is found to be ferromagnetic-like for all the ground-state structures. • The average magnetic moment per atom increases approximately linearly with Co content. • The influence of spin–orbit interactions on the cluster properties is discussed.

  18. Treatment technology for removing radon from small community water supplies

    International Nuclear Information System (INIS)

    Kinner, N.E.; Quern, P.A.; Schell, G.S.; Lessard, C.E.; Clement, J.A.

    1989-01-01

    Radon contamination of drinking water primarily affects individual homeowners and small communities using ground-water supplies. Presently, three types of treatment processes have been used to remove radon: granular activated carbon adsorption (GAC), diffused-bubble aeration, and packed-tower aeration. In order to obtain data on these treatment alternatives for small communities water supplies, a field evaluation study was conducted on these three processes as well as on several modifications to aeration of water in storage tanks considered to be low cost/low technology alternatives. The paper presents the results of these field studies conducted at a small mobile home park in rural New Hampshire. The conclusion of the study was that the selection of the appropriate treatment system to remove radon from drinking water depends primarily upon: (1) precent removal of process; (2) capital operating and maintenance costs; (3) safety (radiation); and (4) raw water quality (Fe, Mn, bacteria and organics)

  19. Kyiv Small Rivers in Metropolis Water Objects System

    Science.gov (United States)

    Krelshteyn, P.; Dubnytska, M.

    2017-12-01

    The article answers the question, what really are the small underground rivers with artificial watercourses: water bodies or city engineering infrastructure objects? The place of such rivers in metropolis water objects system is identified. The ecological state and the degree of urbanization of small rivers, as well as the dynamics of change in these indicators are analysed on the Kiev city example with the help of water objects cadastre. It was found that the registration of small rivers in Kyiv city is not conducted, and the summary information on such water objects is absent and is not taken into account when making managerial decisions at the urban level. To solve this problem, we propose to create some water bodies accounting system (water cadastre).

  20. Theoretical study of IR and photoelectron spectra of small gallium-arsenide clusters

    Energy Technology Data Exchange (ETDEWEB)

    Pouchan, Claude; Marchal, Rémi; Hayashi, Shinsuke [Université de Pau et des Pays de l' Adour, IPREM/ECP, UMR CNRS 5254 (France)

    2015-01-22

    Relative stabilities of small Ga{sub n}As{sub m} clusters, as well as their structural electronic and vibrational properties, were computed and analysed using a CCSD(T) reference method since experimental data in this area are sparse or unknown. With the aim of investigating larger clusters, we explored several DFT functionals and basis sets able to mimic the reliable CCSD(T) approach. Among them, the PBE0/SBKJC+sp,d appears as the most efficient to describe the structural and vibrational properties since average differences of about 0.042Å and 5.1cm{sup −1} were obtained for bond lengths and fundamental vibrational frequencies, respectively for the first small clusters [1] of the series found from our GSAM method [2]. As further test, this model is used in order to investigate and revisit an experimental IR spectrum of Ga{sub n}As{sub m} mixture previously published by Li et al. [3]. More complicated is the difficulty which arises in the electronic description due to the presence of numerous low lying electronic states nearly degenerated to correctly describe the electronic structure. The case of Ga{sub 2}As will be discussed and the photoelectron spectra of the Ga{sub 2}As anion reanalyzed on the ground of our calculations [4] comparatively to the experimental spectra obtained by Neumark and co-workers [5].

  1. Cloud Water Content Sensor for Sounding Balloons and Small UAVs

    Science.gov (United States)

    Bognar, John A.

    2009-01-01

    A lightweight, battery-powered sensor was developed for measuring cloud water content, which is the amount of liquid or solid water present in a cloud, generally expressed as grams of water per cubic meter. This sensor has near-zero power consumption and can be flown on standard sounding balloons and small, unmanned aerial vehicles (UAVs). The amount of solid or liquid water is important to the study of atmospheric processes and behavior. Previous sensing techniques relied on strongly heating the incoming air, which requires a major energy input that cannot be achieved on sounding balloons or small UAVs.

  2. Containment for small pressurized water reactors

    International Nuclear Information System (INIS)

    Siler, W.C.; Marda, R.S.; Smith, W.R.

    1977-01-01

    Babcock and Wilcox Company has prepared studies under ERDA contract of small and intermediate size (313, 365 and 1200 MWt) PWR reactor plants, for industrial cogeneration or electric power generation. Studies and experience with nuclear plants in this size range indicate unfavorable economics. To offset this disadvantage, modular characteristics of an integral reactor and close-coupled vapor suppression containment have been exploited to shorten construction schedules and reduce construction costs. The resulting compact reactor/containment complex is illustrated. Economic studies to date indicate that the containment design and the innovative construction techniques developed to shorten erection schedules have been important factors in reducing estimated project costs, thus potentially making such smaller plants competetive with competing energy sources

  3. Cyprus solar water heating cluster: A missed opportunity?

    International Nuclear Information System (INIS)

    Maxoulis, Christos N.; Charalampous, Harris P.; Kalogirou, Soteris A.

    2007-01-01

    Cyprus is often called the 'sun island' because of the amount of sunshine received all year round. The abundance of solar radiation together with a good technological base has created favourable conditions for the exploitation of solar energy on the island. This led to the development of a pioneering solar collector industry in Cyprus, which in the mid-1980s was flourishing. The result was an outstanding figure of installed solar collector area per inhabitant. Nowadays, Cyprus is cited as the country with the highest solar collector area installed per inhabitant, worldwide. This means that the local market for solar thermal collectors (for domestic applications) is now rather saturated. It was only rational to assume that Cypriot firms equipped with their gained expertise and leading edge would have safeguarded a sustainable growth and have an international orientation, focusing on exports in an emerging European and eastern Mediterranean thermal solar market. Unfortunately, this is not the case today. This paper reviews the economic performance and the competitiveness of Cyprus and the evolution of the solar water heating (SWH) industry using the cluster theory of Michael Porter. Its aim is to give insight and explanations for the success of the sector domestically, its failure with regards to exporting activity, pinpoint the industry in the European map and finally give recommendations for the cross the boarders commercial success of the industry

  4. Morphologies and ages of star cluster pairs and multiplets in the Small Magellanic Cloud

    Science.gov (United States)

    de Oliveira, M. R.; Dutra, C. M.; Bica, E.; Dottori, H.

    2000-10-01

    An isophotal atlas of 75 star cluster pairs and multiplets in the Small Magellanic Cloud is presented, comprising 176 objects. They are concentrated in the SMC main body. The isophotal contours were made from Digitized Sky Survey* images and showed relevant structural features possibly related to interactions in about 25% of the sample. Previous N-body simulations indicate that such shapes could be due to tidal tails, bridges or common envelopes. The diameter ratio between the members of a pair is preferentially in the range 1 - 2, with a peak at 1. The projected separation is in the range ~ 3 - 22 pc with a pronounced peak at ~ 13 pc. For 91 objects it was possible to derive ages from Colour-Magnitude Diagrams using the OGLE-II photometric survey. The cluster multiplets in general occur in OB stellar associations and/or HII region complexes. This indicates a common origin and suggests that multiplets coalesce into pairs or single clusters in a short time scale. Pairs in the SMC appear to be mostly coeval and consequently captures are a rare phenomenon. We find evidence that star cluster pairs and multiplets may have had an important role in the dynamical history of clusters presently seen as large single objects. The images in this study are based on photographic data obtained using the UK Schmidt Telescope, which was operated by the Royal Observatory Edinburgh, with funding from the UK Science and Engineering Research Council, until 1988 June, and thereafter by the Anglo-Australian Observatory. Original plate material is copyright by the Royal Observatory Edinburgh and the Anglo-Australian Observatory. The plates were processed into the present compressed digital form with their permission. The Digitized Sky Survey was produced at the Space Telescope Science Institute under US Government grant NAG W-2166.

  5. Investigation of the Structures and Energy Landscapes of Thiocyanate-Water Clusters

    Directory of Open Access Journals (Sweden)

    Lewis C. Smeeton

    2017-03-01

    Full Text Available The Basin Hopping search method is used to find the global minima (GM and map the energy landscapes of thiocyanate-water clusters, (SCN−(H2On with 3–50 water molecules, with empirical potentials describing the ion-water and water-water interactions. (It should be noted that beyond n = 23, the lowest energy structures were only found in 1 out of 8 searches so they are unlikely to be the true GM but are indicative low energy structures. As for pure water clusters, the low energy isomers of thiocyanate-water clusters show a preponderance of fused water cubes and pentagonal prisms, with the weakly solvated thiocyanate ion lying on the surface, replacing two water molecules along an edge of a water polyhedron and with the sulfur atom in lower coordinated sites than nitrogen. However, by comparison with Density Functional Theory (DFT calculations, the empirical potential is found to overestimate the strength of the thiocyanate-water interaction, especially O–H⋯S, with low energy DFT structures having lower coordinate N and (especially S atoms than for the empirical potential. In the case of these finite ion-water clusters, the chaotropic (“disorder-making” thiocyanate ion weakens the water cluster structure but the water molecule arrangement is not significantly changed.

  6. Magneto-structural properties and magnetic anisotropy of small transition-metal clusters: a first-principles study

    International Nuclear Information System (INIS)

    Blonski, Piotr; Hafner, Juergen

    2011-01-01

    Ab initio density-functional calculations including spin-orbit coupling (SOC) have been performed for Ni and Pd clusters with three to six atoms and for 13-atom clusters of Ni, Pd, and Pt, extending earlier calculations for Pt clusters with up to six atoms (2011 J. Chem. Phys. 134 034107). The geometric and magnetic structures have been optimized for different orientations of the magnetization with respect to the crystallographic axes of the cluster. The magnetic anisotropy energies (MAE) and the anisotropies of spin and orbital moments have been determined. Particular attention has been paid to the correlation between the geometric and magnetic structures. The magnetic point group symmetry of the clusters varies with the direction of the magnetization. Even for a 3d metal such as Ni, the change in the magnetic symmetry leads to small geometric distortions of the cluster structure, which are even more pronounced for the 4d metal Pd. For a 5d metal the SOC is strong enough to change the energetic ordering of the structural isomers. SOC leads to a mixing of the spin states corresponding to the low-energy spin isomers identified in the scalar-relativistic calculations. Spin moments are isotropic only for Ni clusters, but anisotropic for Pd and Pt clusters, orbital moments are anisotropic for the clusters of all three elements. The magnetic anisotropy energies have been calculated. The comparison between MAE and orbital anisotropy invalidates a perturbation analysis of magnetic anisotropy for these small clusters.

  7. Evaluation of Potential Locations for Siting Small Modular Reactors near Federal Energy Clusters to Support Federal Clean Energy Goals

    Energy Technology Data Exchange (ETDEWEB)

    Belles, Randy J. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Omitaomu, Olufemi A. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

    2014-09-01

    Geographic information systems (GIS) technology was applied to analyze federal energy demand across the contiguous US. Several federal energy clusters were previously identified, including Hampton Roads, Virginia, which was subsequently studied in detail. This study provides an analysis of three additional diverse federal energy clusters. The analysis shows that there are potential sites in various federal energy clusters that could be evaluated further for placement of an integral pressurized-water reactor (iPWR) to support meeting federal clean energy goals.

  8. Photo-stimulated desorption from water and methane clusters on the surface of solid neon

    International Nuclear Information System (INIS)

    Arakawa Ichiri; Matsumoto Dairo; Takekuma Shinichi; Tamura Reimi; Miura Takashi

    2012-01-01

    Photo-stimulated desorption of ions from methane and water heterocluster on the surface of solid neon was studied. The desorption yields of the variety of photo-desorbed species showed strong dependence on the composition and the size of the mother cluster. It was found that the presence of a water molecule in the cluster significantly enhanced, or was almost essential for, the desorption of any species observed. Systematic investigation of the correlation between the cluster size and the desorption yield of each ion has revealed the mother cluster which yields the each desorbed ion.

  9. Survey of disinfection efficiency of small drinking water treatment ...

    African Journals Online (AJOL)

    A survey involving 181 water treatment plants across 7 provinces of South Africa: Mpumalanga, Limpopo, North West, Free State, KwaZulu-Natal, Eastern Cape and Western Cape was undertaken to identify the challenges facing small water treatment plants (SWTPs) in South Africa . Information gathered included ...

  10. Water Distribution Network Modelling of a Small Community using ...

    African Journals Online (AJOL)

    ... of a small community (Sakwa) water distribution network in North Eastern geopolitical region of Nigeria using WaterCAD simulator. The analysis included a review of pressures, velocities and head loss gradients under steady state average day demand, maximum day demand conditions, and fire flow under maximum day ...

  11. Small Drinking Water Systems Communication and Outreach Highlights

    Science.gov (United States)

    As part of our small drinking water systems efforts, this poster highlights several communications and outreach highlights that EPA's Office of Research and Development and Office of Water have been undertaking in collaboration with states and the Association of State Drinking Wa...

  12. Determination of the structures of small gold clusters on stepped magnesia by density functional calculations.

    Science.gov (United States)

    Damianos, Konstantina; Ferrando, Riccardo

    2012-02-21

    The structural modifications of small supported gold clusters caused by realistic surface defects (steps) in the MgO(001) support are investigated by computational methods. The most stable gold cluster structures on a stepped MgO(001) surface are searched for in the size range up to 24 Au atoms, and locally optimized by density-functional calculations. Several structural motifs are found within energy differences of 1 eV: inclined leaflets, arched leaflets, pyramidal hollow cages and compact structures. We show that the interaction with the step clearly modifies the structures with respect to adsorption on the flat defect-free surface. We find that leaflet structures clearly dominate for smaller sizes. These leaflets are either inclined and quasi-horizontal, or arched, at variance with the case of the flat surface in which vertical leaflets prevail. With increasing cluster size pyramidal hollow cages begin to compete against leaflet structures. Cage structures become more and more favourable as size increases. The only exception is size 20, at which the tetrahedron is found as the most stable isomer. This tetrahedron is however quite distorted. The comparison of two different exchange-correlation functionals (Perdew-Burke-Ernzerhof and local density approximation) show the same qualitative trends. This journal is © The Royal Society of Chemistry 2012

  13. Magnetism, structure and chemical order in small CoPd clusters: A first-principles study

    KAUST Repository

    Mokkath, Junais Habeeb

    2014-01-01

    The structural, electronic and magnetic properties of small ComPdn (N=m+n=8,m=0-N) nanoalloy clusters are studied in the framework of a generalized-gradient approximation to density-functional theory. The optimized cluster structures have a clear tendency to maximize the number of nearest-neighbor CoCo pairs. The magnetic order is found to be ferromagnetic-like (FM) for all the ground-state structures. Antiferromagnetic-like spin arrangements were found in some low-lying isomers. The average magnetic moment per atom μ̄N increases approximately linearly with Co content. A remarkable enhancement of the local Co moments is observed as a result of Pd doping. This is a consequence of the increase in the number of Co d holes, due to CoPd charge transfer, combined with the reduced local coordination. The influence of spin-orbit interactions on the cluster properties is also discussed. © 2013 Elsevier B.V.

  14. Small Water System Alternatives: Media and Membrane Filtration Alternatives for Small Communities and Households

    Science.gov (United States)

    This webinar presentation will highlight research case studies on innovative drinking water treatment alternatives for small community water systems. Emphasis will be placed on media and membrane filtration technologies capable of meeting the requirements of the Long-Term 2 Enha...

  15. Scale invariant SURF detector and automatic clustering segmentation for infrared small targets detection

    Science.gov (United States)

    Zhang, Haiying; Bai, Jiaojiao; Li, Zhengjie; Liu, Yan; Liu, Kunhong

    2017-06-01

    The detection and discrimination of infrared small dim targets is a challenge in automatic target recognition (ATR), because there is no salient information of size, shape and texture. Many researchers focus on mining more discriminative information of targets in temporal-spatial. However, such information may not be available with the change of imaging environments, and the targets size and intensity keep changing in different imaging distance. So in this paper, we propose a novel research scheme using density-based clustering and backtracking strategy. In this scheme, the speeded up robust feature (SURF) detector is applied to capture candidate targets in single frame at first. And then, these points are mapped into one frame, so that target traces form a local aggregation pattern. In order to isolate the targets from noises, a newly proposed density-based clustering algorithm, fast search and find of density peak (FSFDP for short), is employed to cluster targets by the spatial intensive distribution. Two important factors of the algorithm, percent and γ , are exploited fully to determine the clustering scale automatically, so as to extract the trace with highest clutter suppression ratio. And at the final step, a backtracking algorithm is designed to detect and discriminate target trace as well as to eliminate clutter. The consistence and continuity of the short-time target trajectory in temporal-spatial is incorporated into the bounding function to speed up the pruning. Compared with several state-of-arts methods, our algorithm is more effective for the dim targets with lower signal-to clutter ratio (SCR). Furthermore, it avoids constructing the candidate target trajectory searching space, so its time complexity is limited to a polynomial level. The extensive experimental results show that it has superior performance in probability of detection (Pd) and false alarm suppressing rate aiming at variety of complex backgrounds.

  16. Effect of high hydrostatic pressure on small oxygen-related clusters in silicon: LVM studies

    International Nuclear Information System (INIS)

    Murin, L.I.; Lindstroem, J.L.; Misiuk, A.

    2003-01-01

    Local vibrational mode (LVM) spectroscopy is used to explore the effect of high hydrostatic pressure (HP) on the formation of small oxygen-related clusters (dimers, trimers, thermal donors, and C-O complexes) at 450 deg. C and 650 deg. C in Cz-Si crystals with different impurity content and prehistory. It is found, in agreement with previous studies, that HP enhances the oxygen clustering in Cz-Si at elevated temperatures. The effect of HP is related mainly to enhancement in the diffusivity of single oxygen atoms and small oxygen aggregates. HP does not noticeably increase the binding energies of the most simple oxygen related complexes like O 2i , C s O ni . The biggest HP effect on the thermal double donor (TDDs) generation is revealed in hydrogenated samples. Heat-treatment of such samples at 450 deg. C under HP results in extremely high TDD introduction rates as well as in a strong increase in the concentration of the first TDD species

  17. Electron scattering in large water clusters from photoelectron imaging with high harmonic radiation.

    Science.gov (United States)

    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.

  18. THE CLUSTERED NATURE OF STAR FORMATION. PRE-MAIN-SEQUENCE CLUSTERS IN THE STAR-FORMING REGION NGC 602/N90 IN THE SMALL MAGELLANIC CLOUD

    International Nuclear Information System (INIS)

    Gouliermis, Dimitrios A.; Gennaro, Mario; Schmeja, Stefan; Dolphin, Andrew E.; Tognelli, Emanuele; Prada Moroni, Pier Giorgio

    2012-01-01

    Located at the tip of the wing of the Small Magellanic Cloud (SMC), the star-forming region NGC 602/N90 is characterized by the H II nebular ring N90 and the young cluster of pre-main-sequence (PMS) and early-type main-sequence stars NGC 602, located in the central area of the ring. We present a thorough cluster analysis of the stellar sample identified with Hubble Space Telescope/Advanced Camera for Surveys in the region. We show that apart from the central cluster low-mass PMS stars are congregated in 13 additional small, compact sub-clusters at the periphery of NGC 602, identified in terms of their higher stellar density with respect to the average background density derived from star counts. We find that the spatial distribution of the PMS stars is bimodal, with an unusually large fraction (∼60%) of the total population being clustered, while the remaining is diffusely distributed in the intercluster area, covering the whole central part of the region. From the corresponding color-magnitude diagrams we disentangle an age difference of ∼2.5 Myr between NGC 602 and the compact sub-clusters, which appear younger, on the basis of comparison of the brighter PMS stars with evolutionary models, which we accurately calculated for the metal abundance of the SMC. The diffuse PMS population appears to host stars as old as those in NGC 602. Almost all detected PMS sub-clusters appear to be centrally concentrated. When the complete PMS stellar sample, including both clustered and diffused stars, is considered in our cluster analysis, it appears as a single centrally concentrated stellar agglomeration, covering the whole central area of the region. Considering also the hot massive stars of the system, we find evidence that this agglomeration is hierarchically structured. Based on our findings, we propose a scenario according to which the region NGC 602/N90 experiences an active clustered star formation for the last ∼5 Myr. The central cluster NGC 602 was formed first

  19. piRNA analysis framework from small RNA-Seq data by a novel cluster prediction tool - PILFER.

    Science.gov (United States)

    Ray, Rishav; Pandey, Priyanka

    2017-12-19

    With the increasing number of studies focusing on PIWI-interacting RNA (piRNAs), it is now pertinent to develop efficient tools dedicated towards piRNA analysis. We have developed a novel cluster prediction tool called PILFER (PIrna cLuster FindER), which can accurately predict piRNA clusters from small RNA sequencing data. PILFER is an open source, easy to use tool, and can be executed even on a personal computer with minimum resources. It uses a sliding-window mechanism by integrating the expression of the reads along with the spatial information to predict the piRNA clusters. We have additionally defined a piRNA analysis pipeline incorporating PILFER to detect and annotate piRNAs and their clusters from raw small RNA sequencing data and implemented it on publicly available data from healthy germline and somatic tissues. We compared PILFER with other existing piRNA cluster prediction tools and found it to be statistically more accurate and superior in many aspects such as the robustness of PILFER clusters is higher and memory efficiency is more. Overall, PILFER provides a fast and accurate solution to piRNA cluster prediction. Copyright © 2017 Elsevier Inc. All rights reserved.

  20. Assessment of a small pressurized water reactor for industrial energy

    International Nuclear Information System (INIS)

    Klepper, O.H.; Fuller, L.C.; Myers, M.L.

    1977-01-01

    An evaluation of several recent ERDA/ORNL sponsored studies on the application of a small, 365 MW(t) pressurized water reactor for industrial energy is presented. Preliminary studies have investigated technical and reliability requirements; costs for nuclear and fossil based steam were compared, including consideration of economic inflation and financing methods. For base-load industrial steam production, small reactors appear economically attractive relative to coal fired boilers that use coal priced at $30/ton

  1. Ionization and fragmentation of water clusters by fast highly charged ions

    International Nuclear Information System (INIS)

    Adoui, L; Cassimi, A; Gervais, B; Grandin, J-P; Guillaume, L; Maisonny, R; Legendre, S; Tarisien, M; Lopez-Tarifa, P; Alcami, M; Martin, F; Politis, M-F; Penhoat, M-A Herve du; Vuilleumier, R; Gaigeot, M-P; Tavernelli, I

    2009-01-01

    We study the dissociative ionization of water clusters by impact of 12 MeV/u Ni 25+ ions. Cold target recoil ion momentum spectroscopy (COLTRIMS) is used to obtain information about stability, energetics and charge mobility of the ionized water clusters. An unusual stability of the H 9 O + 4 ion is observed, which could be the signature of the so-called Eigen structure in gas-phase water clusters. From the analysis of coincidences between charged fragments, we conclude that charge mobility is very high and is responsible for the formation of protonated water clusters, (H 2 O) n H + , that dominate the mass spectrum. These results are supported by Car-Parrinello molecular dynamics and time-dependent density functional theory simulations, which also reveal the mechanisms of such mobility.

  2. Electron driven water formation from oxyhydrogen clusters in superfluid helium nanodroplets

    International Nuclear Information System (INIS)

    Renzler, Michael; Kranabetter, Lorenz; Barwa, Erik; Scheier, Paul; Illenberger, Eugen

    2015-01-01

    Helium nanodroplets provide an enviroment that allow studies of chemical reactions at ultracold temperatures. We use these droplets as a matrix to study the formation of water upon electron bombardment of oxyhydrogen clusters (paper)

  3. High-dimensional neural network potentials for solvation: The case of protonated water clusters in helium

    Science.gov (United States)

    Schran, Christoph; Uhl, Felix; Behler, Jörg; Marx, Dominik

    2018-03-01

    The design of accurate helium-solute interaction potentials for the simulation of chemically complex molecules solvated in superfluid helium has long been a cumbersome task due to the rather weak but strongly anisotropic nature of the interactions. We show that this challenge can be met by using a combination of an effective pair potential for the He-He interactions and a flexible high-dimensional neural network potential (NNP) for describing the complex interaction between helium and the solute in a pairwise additive manner. This approach yields an excellent agreement with a mean absolute deviation as small as 0.04 kJ mol-1 for the interaction energy between helium and both hydronium and Zundel cations compared with coupled cluster reference calculations with an energetically converged basis set. The construction and improvement of the potential can be performed in a highly automated way, which opens the door for applications to a variety of reactive molecules to study the effect of solvation on the solute as well as the solute-induced structuring of the solvent. Furthermore, we show that this NNP approach yields very convincing agreement with the coupled cluster reference for properties like many-body spatial and radial distribution functions. This holds for the microsolvation of the protonated water monomer and dimer by a few helium atoms up to their solvation in bulk helium as obtained from path integral simulations at about 1 K.

  4. Increasing Water Temperature Triggers Dominance of Small Freshwater Plankton.

    Science.gov (United States)

    Rasconi, Serena; Gall, Andrea; Winter, Katharina; Kainz, Martin J

    2015-01-01

    Climate change scenarios predict that lake water temperatures will increase up to 4°C and rainfall events will become more intense and frequent by the end of this century. Concurrently, supply of humic substances from terrestrial runoff is expected to increase, resulting in darker watercolor ("brownification") of aquatic ecosystems. Using a multi-seasonal, low trophic state mesocosm experiment, we investigated how higher water temperature and brownification affect plankton community composition, phenology, and functioning. We tested the hypothesis that higher water temperature (+3°C) and brownification will, a) cause plankton community composition to shift toward small sized phytoplankton and cyanobacteria, and, b) extend the length of the growing season entailing higher phytoplankton production later in the season. We demonstrate that the 3°C increase of water temperature favored the growth of heterotrophic bacteria and small sized autotrophic picophytoplankton cells with significantly higher primary production during warmer fall periods. However, 3X darker water (effect of brownification) caused no significant changes in the plankton community composition or functioning relative to control conditions. Our findings reveal that increased temperature change plankton community structure by favoring smaller sized species proliferation (autotrophic phytoplankton and small size cladocerans), and increase primary productivity and community turnover. Finally, results of this multi-seasonal experiment suggest that warming by 3°C in aquatic ecosystems of low trophic state may cause planktonic food web functioning to become more dominated by fast growing, r-trait species (i.e., small sizes and rapid development).

  5. clusters

    Indian Academy of Sciences (India)

    2017-09-27

    Sep 27, 2017 ... Author for correspondence (zh4403701@126.com). MS received 15 ... lic clusters using density functional theory (DFT)-GGA of the DMOL3 package. ... In the process of geometric optimization, con- vergence thresholds ..... and Postgraduate Research & Practice Innovation Program of. Jiangsu Province ...

  6. Seawater desalination using small and medium light water reactors

    International Nuclear Information System (INIS)

    Shimamura, Kazuo

    2000-01-01

    Water is an essential substance for sustaining human life. As Japan is an island country, surrounded by the sea and having abundant rainfall, there is no scarcity of water in daily life except during abnormally dry summers or after disasters such as earthquakes. Consequently, there is hardly any demand for seawater desalination plants except on remote islands, Okinawa and a part of Kyushu. However, the IAEA has forecast a scarcity of drinking water in developing countries at the beginning of the 21st century. Further, much more irrigation water will be required every year to prevent cultivated areas from being lost by desertification. If developing countries were to produce such water by seawater desalination using current fossil fuel energy technology, it would cause increased air pollution and global warming. This paper explains the concept of seawater desalination plants using small and medium water reactors (hereinafter called 'nuclear desalination'), as well as important matters regarding the export nuclear desalination plants to developing countries. (author)

  7. Combining Cluster Analysis and Small Unmanned Aerial Systems (sUAS) for Accurate and Low-cost Bathymetric Surveying

    Science.gov (United States)

    Maples, B. L.; Alvarez, L. V.; Moreno, H. A.; Chilson, P. B.; Segales, A.

    2017-12-01

    Given that classical in-situ direct surveying for geomorphological subsurface information in rivers is time-consuming, labor-intensive, costly, and often involves high-risk activities, it is obvious that non-intrusive technologies, like UAS-based, LIDAR-based remote sensing, have a promising potential and benefits in terms of efficient and accurate measurement of channel topography over large areas within a short time; therefore, a tremendous amount of attention has been paid to the development of these techniques. Over the past two decades, efforts have been undertaken to develop a specialized technique that can penetrate the water body and detect the channel bed to derive river and coastal bathymetry. In this research, we develop a low-cost effective technique for water body bathymetry. With the use of a sUAS and a light-weight sonar, the bathymetry and volume of a small reservoir have been surveyed. The sUAS surveying approach is conducted under low altitudes (2 meters from the water) using the sUAS to tow a small boat with the sonar attached. A cluster analysis is conducted to optimize the sUAS data collection and minimize the standard deviation created by under-sampling in areas of highly variable bathymetry, so measurements are densified in regions featured by steep slopes and drastic changes in the reservoir bed. This technique provides flexibility, efficiency, and free-risk to humans while obtaining high-quality information. The irregularly-spaced bathymetric survey is then interpolated using unstructured Triangular Irregular Network (TIN)-based maps to avoid re-gridding or re-sampling issues.

  8. Small Launch Vehicle Design Approaches: Clustered Cores Compared with Multi-Stage Inline Concepts

    Science.gov (United States)

    Waters, Eric D.; Beers, Benjamin; Esther, Elizabeth; Philips, Alan; Threet, Grady E., Jr.

    2013-01-01

    In an effort to better define small launch vehicle design options two approaches were investigated from the small launch vehicle trade space. The primary focus was to evaluate a clustered common core design against a purpose built inline vehicle. Both designs focused on liquid oxygen (LOX) and rocket propellant grade kerosene (RP-1) stages with the terminal stage later evaluated as a LOX/methane (CH4) stage. A series of performance optimization runs were done in order to minimize gross liftoff weight (GLOW) including alternative thrust levels, delivery altitude for payload, vehicle length to diameter ratio, alternative engine feed systems, re-evaluation of mass growth allowances, passive versus active guidance systems, and rail and tower launch methods. Additionally manufacturability, cost, and operations also play a large role in the benefits and detriments for each design. Presented here is the Advanced Concepts Office's Earth to Orbit Launch Team methodology and high level discussion of the performance trades and trends of both small launch vehicle solutions along with design philosophies that shaped both concepts. Without putting forth a decree stating one approach is better than the other; this discussion is meant to educate the community at large and let the reader determine which architecture is truly the most economical; since each path has such a unique set of limitations and potential payoffs.

  9. Determination of ionization energies of small silicon clusters with vacuum?ultraviolet (VUV) radiation

    Energy Technology Data Exchange (ETDEWEB)

    Kostko, Oleg; Leone, Stephen R.; Duncan, Michael A.; Ahmed, Musahid

    2009-09-23

    In this work we report on single photon vacuum ultraviolet photoionization of small silicon clusters (n=1-7) produced via laser ablation of Si. The adiabatic ionization energies (AIE) are extracted from experimental photoionization efficiency (PIE) curves with the help of Frank?Condon simulations, used to interpret the shape and onset of the PIE curves. The obtained AIEs are (all energies are in eV): Si (8.13+-0.05), Si2 (7.92+-0.05), Si3 (8.12+-0.05), Si4 (8.2+-0.1), Si5 (7.96+-0.07), Si6 (7.8+-0.1), and Si7 (7.8+-0.1). Most of the experimental AIE values are in good agreement with ab initio electronic structure calculations. To explain observed deviations between the experimental and theoretical AIEs for Si4 and Si6, a theoretical search of different isomers of these species is performed. Electronic structure calculations aid in the interpretation of the a2PIu state of Si2+ dimer in the PIE spectrum. Time dependent density functional theory (TD-DFT) calculations are performed to reveal the energies of electronically excited states in the cations for a number of Si clusters.

  10. Cluster emission at pre-equilibrium stage in Heavy Nuclear Reactions. A Model considering the Thermodynamics of Small Systems

    International Nuclear Information System (INIS)

    Bermudez Martinez, A.; Damiani, D.; Guzman Martinez, F.; Rodriguez Hoyos, O.; Rodriguez Manso, A.

    2015-01-01

    Cluster emission at pre-equilibrium stage, in heavy ion fusion reactions of 12 C and 16 O nuclei with 116 Sn, 208 Pb, 238 U are studied. the energy of the projectile nuclei was chosen at 0.25GeV, 0.5GeV and 1GeV. A cluster formation model is developed in order to calculate the cluster size. Thermodynamics of small systems was used in order to examine the cluster behavior inside the nuclear media. This model is based on considering two phases inside the compound nucleus, on one hand the nuclear media phase, and on the other hand the cluster itself. The cluster acts like an instability inside the compound nucleus, provoking an exchange of nucleons with the nuclear media through its surface. The processes were simulated using Monte Carlo methods. We obtained that the cluster emission probability shows great dependence on the cluster size. This project is aimed to implement cluster emission processes, during the pre-equilibrium stage, in the frame of CRISP code (Collaboration Rio-Sao Paulo). (Author)

  11. Electric dipole moments and polarizabilities of small Bi{sub n} (n = 2-24, 40, 80) clusters

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Song; Yuan, Hong Kuan; Chen, Hong; Wu, Bo [School of Physical Science and Technology, Southwest University, Chongqing 400715 (China); Kuang, An Long [School of Physical Science and Technology, Southwest University, Chongqing 400715 (China); School of Physical Science and Technology, Suzhou University, Suzhou 215006 (China)

    2012-01-15

    The electric dipole moments (EDMs) and polarizabilities of small Bi{sub n} (n = 2-24, 40, 80) clusters are investigated by the finite field method within density functional theory (DFT). The results show that both dipole moments and polarizabilities have even-odd oscillation behaviors, and they strongly depend on geometrical structures and electronic structures. High symmetry structure prohibits the occurrence of EDMs on Bi clusters. The increasing polarizabilities of Bi clusters are attributed to the inherent novel chain-like geometrical evolution, which is significantly different from the characters observed in metal clusters or semiconductor clusters. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  12. Ca II TRIPLET SPECTROSCOPY OF SMALL MAGELLANIC CLOUD RED GIANTS. I. ABUNDANCES AND VELOCITIES FOR A SAMPLE OF CLUSTERS

    International Nuclear Information System (INIS)

    Parisi, M. C.; Claria, J. J.; Grocholski, A. J.; Geisler, D.; Sarajedini, A.

    2009-01-01

    We have obtained near-infrared spectra covering the Ca II triplet lines for a large number of stars associated with 16 Small Magellanic Cloud (SMC) clusters using the VLT + FORS2. These data compose the largest available sample of SMC clusters with spectroscopically derived abundances and velocities. Our clusters span a wide range of ages and provide good areal coverage of the galaxy. Cluster members are selected using a combination of their positions relative to the cluster center as well as their location in the color-magnitude diagram, abundances, and radial velocities (RVs). We determine mean cluster velocities to typically 2.7 km s -1 and metallicities to 0.05 dex (random errors), from an average of 6.4 members per cluster. By combining our clusters with previously published results, we compile a sample of 25 clusters on a homogeneous metallicity scale and with relatively small metallicity errors, and thereby investigate the metallicity distribution, metallicity gradient, and age-metallicity relation (AMR) of the SMC cluster system. For all 25 clusters in our expanded sample, the mean metallicity [Fe/H] = -0.96 with σ = 0.19. The metallicity distribution may possibly be bimodal, with peaks at ∼-0.9 dex and -1.15 dex. Similar to the Large Magellanic Cloud (LMC), the SMC cluster system gives no indication of a radial metallicity gradient. However, intermediate age SMC clusters are both significantly more metal-poor and have a larger metallicity spread than their LMC counterparts. Our AMR shows evidence for three phases: a very early (>11 Gyr) phase in which the metallicity reached ∼-1.2 dex, a long intermediate phase from ∼10 to 3 Gyr in which the metallicity only slightly increased, and a final phase from 3 to 1 Gyr ago in which the rate of enrichment was substantially faster. We find good overall agreement with the model of Pagel and Tautvaisiene, which assumes a burst of star formation at 4 Gyr. Finally, we find that the mean RV of the cluster system

  13. Small Water System Management Program: 100 K Area

    International Nuclear Information System (INIS)

    Hunacek, G.S. Jr.

    1995-01-01

    Purposes of this document are: to provide an overview of the service and potable water system presently in service at the Hanford Site's 100 K Area; to provide future system forecasts based on anticipated DOE activities and programs; to delineate performance, design, and operations criteria; and to describe planned improvements. The objective of the small water system management program is to assure the water system is properly and reliably managed and operated, and continues to exist as a functional and viable entity in accordance with WAC 246-290-410

  14. Development and utilization of spring water in small scale supply ...

    African Journals Online (AJOL)

    Development and utilization of spring water in small scale supply scheme for the Kogi State Polytechnic, Lokoja, central Nigeria. Joseph Omada. Abstract. No Abstract. Journal of Mining and Geology 2005, Vol. 41(1): 131-135. Full Text: EMAIL FULL TEXT EMAIL FULL TEXT · DOWNLOAD FULL TEXT DOWNLOAD FULL ...

  15. Sustainable Water Management under Climate Change in Small ...

    International Development Research Centre (IDRC) Digital Library (Canada)

    Sustainable Water Management under Climate Change in Small Island States of the Caribbean. In the Caribbean islands, climate change is affecting freshwater availability and other ecosystem services in complex ways. For example, freshwater supply is diminished by droughts and affected by saline intrusion due to sea ...

  16. Determination of spectral, structural and energetic properties of small lithium clusters, within the density functional theory formalism

    International Nuclear Information System (INIS)

    Gardet, G.

    1995-01-01

    A systematic study of small lithium clusters (with size less than 19), within the Density Functional Theory (DFT) formalism is presented. We examine structural properties of the so called local level of approximation. For clusters with size smaller than 8, the conformations are well known from ab initio calculations and are found here at much lower computational cost, with only small differences. For bigger clusters, two growth pattern have been used, based upon the increase of the number of pentagonal subunits in the clusters by absorption of one or two Li atoms. Several new stable structures are proposed. Then DFT gradient-corrected functionals have been used for relative stability determination of these clusters. Ionisation potentials and binding energies are also investigated in regard to clusters size and geometry. Calculations of excited states of lithium clusters (with size less than 9) have been performed within two different approaches. Using a set of Kohn-Sham orbitals to construct wave functions, oscillator strengths calculation of the electric dipole transitions is performed. Transition energies, oscillator strengths and optical absorption presented here are generally in reasonable agreement with the experimental data and the Configuration Interaction calculations. (author)

  17. Acoustic detection for small-leak sodium-water reaction

    International Nuclear Information System (INIS)

    Nei, Hiromichi; Ohshima, Iwao; Ujihara, Kozaburo; Hori, Masao

    1977-01-01

    Characteristics of acoustic signal produced by sodium-water reaction due to steam injection and by Ar gas injection into sodium were experimentally investigated. Acoustic signal was measured by using Kistler 808A and 815A5 accelerometers. Root mean square (RMS) measurements and frequency analysis of the signal were conducted. The RMS measurements could detect a small water leakage into sodium, as small as 0.07g/sec, in the present loop. The peaks in a frequency spectrum were caused by the natural vibration of a rod on which the acoustic transducer was mounted. The RMS was approximately proportional to the one-third power of the steam leak rate and increased to some extent with the ambient sodium temperature. RMS values, both for sodium-water reaction and Ar gas injection, were about the same order of magnitude, when the data were plotted against the volumetric flow rates of steam and Argas. (auth.)

  18. CA II TRIPLET SPECTROSCOPY OF SMALL MAGELLANIC CLOUD RED GIANTS. III. ABUNDANCES AND VELOCITIES FOR A SAMPLE OF 14 CLUSTERS

    Energy Technology Data Exchange (ETDEWEB)

    Parisi, M. C.; Clariá, J. J.; Marcionni, N. [Observatorio Astronómico, Universidad Nacional de Córdoba, Laprida 854, Córdoba, CP 5000 (Argentina); Geisler, D.; Villanova, S. [Departamento de Astronomía, Universidad de Concepción Casilla 160-C, Concepción (Chile); Sarajedini, A. [Department of Astronomy, University of Florida P.O. Box 112055, Gainesville, FL 32611 (United States); Grocholski, A. J., E-mail: celeste@oac.uncor.edu, E-mail: claria@oac.uncor.edu, E-mail: nmarcionni@oac.uncor.edu, E-mail: dgeisler@astro-udec.cl, E-mail: svillanova@astro-udec.cl, E-mail: ata@astro.ufl.edu, E-mail: grocholski@phys.lsu.edu [Department of Physics and Astronomy, Louisiana State University 202 Nicholson Hall, Tower Drive, Baton Rouge, LA 70803-4001 (United States)

    2015-05-15

    We obtained spectra of red giants in 15 Small Magellanic Cloud (SMC) clusters in the region of the Ca ii lines with FORS2 on the Very Large Telescope. We determined the mean metallicity and radial velocity with mean errors of 0.05 dex and 2.6 km s{sup −1}, respectively, from a mean of 6.5 members per cluster. One cluster (B113) was too young for a reliable metallicity determination and was excluded from the sample. We combined the sample studied here with 15 clusters previously studied by us using the same technique, and with 7 clusters whose metallicities determined by other authors are on a scale similar to ours. This compilation of 36 clusters is the largest SMC cluster sample currently available with accurate and homogeneously determined metallicities. We found a high probability that the metallicity distribution is bimodal, with potential peaks at −1.1 and −0.8 dex. Our data show no strong evidence of a metallicity gradient in the SMC clusters, somewhat at odds with recent evidence from Ca ii triplet spectra of a large sample of field stars. This may be revealing possible differences in the chemical history of clusters and field stars. Our clusters show a significant dispersion of metallicities, whatever age is considered, which could be reflecting the lack of a unique age–metallicity relation in this galaxy. None of the chemical evolution models currently available in the literature satisfactorily represents the global chemical enrichment processes of SMC clusters.

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

    Science.gov (United States)

    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.

  20. Framework for continuous performance improvement in small drinking water systems.

    Science.gov (United States)

    Bereskie, Ty; Haider, Husnain; Rodriguez, Manuel J; Sadiq, Rehan

    2017-01-01

    Continuous performance improvement (CPI) can be a useful approach to overcome water quality problems impacting small communities. Small drinking water systems (SDWSs) struggle to meet regulatory requirements and often lack the economic and human resource flexibility for immediate improvement. A CPI framework is developed to provide SDWS managers and operators an approach to gauge their current performance against similar systems and to track performance improvement from the implementation of the new technologies or innovations into the future. The proposed CPI framework incorporates the use of a water quality index (WQI) and functional performance benchmarking to evaluate and compare drinking water quality performance of an individual water utility against that of a representative benchmark. The results are then used to identify and prioritize the most vulnerable water quality indicators and subsequently identify and prioritize performance improvement strategies. The proposed CPI framework has been demonstrated using data collected from SDWSs in the province of Newfoundland and Labrador (NL), Canada and using the Canadian Council of Ministers of the Environment (CCME) WQI. Copyright © 2016 Elsevier B.V. All rights reserved.

  1. Decomposition of atmospheric water content into cluster contributions based on theoretical association equilibrium constants

    International Nuclear Information System (INIS)

    Slanina, Z.

    1987-01-01

    Water vapor is treated as an equilibrium mixture of water clusters (H 2 O)/sub i/ using quantum-chemical evaluation of the equilibrium constants of water associations. The model is adapted to the conditions of atmospheric humidity, and a decomposition algorithm is suggested using the temperature and mass concentration of water as input information and used for a demonstration of evaluation of the water oligomer populations in the Earth's atmosphere. An upper limit of the populations is set up based on the water content in saturated aqueous vapor. It is proved that the cluster population in the saturated water vapor, as well as in the Earth's atmosphere for a typical temperature/humidity profile, increases with increasing temperatures

  2. Performance and role of the breast lesion excision system (BLES) in small clusters of suspicious microcalcifications.

    Science.gov (United States)

    Scaperrotta, Gianfranco; Ferranti, Claudio; Capalbo, Emanuela; Paolini, Biagio; Marchesini, Monica; Suman, Laura; Folini, Cristina; Mariani, Luigi; Panizza, Pietro

    2016-01-01

    To assess the diagnostic performance of the BLES as a biopsy tool in patients with ≤ 1 cm clusters of BIRADS 4 microcalcifications, in order to possibly avoid surgical excision in selected patients. This is a retrospective study of 105 patients undergone to stereotactic breast biopsy with the BLES. It excises a single specimen containing the whole mammographic target, allowing better histological assessment due to preserved architecture. Our case series consists of 41 carcinomas (39%) and 64 benign lesions (61%). Cancer involved the specimen margins in 20/41 cases (48.8%) or was close to them (≤ 1 mm) in 14 cases (34.1%); margins were disease-free in only 7 DCIS (17.1%). At subsequent excision of 39/41 malignant cases, underestimation occurred for 5/32 DCIS (15.6%), residual disease was found in 15/39 cancers (38.5%) and no cancer in 19/39 cases (48.7%). For DCIS cases, no residual disease occurred for 66.7% G1-G2 cases and for 35.3% G3 cases (P=0.1556) as well as in 83.3%, 40.0% and 43.8% cases respectively for negative, close and positive BLES margins (P=0.2576). The BLES is a good option for removal of small clusters of breast microcalcifications, giving better histological interpretation, lower underestimation rates and possibly reducing the need of subsequent surgical excision in selected patients. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.

  3. Increasing Water Temperature Triggers Dominance of Small Freshwater Plankton.

    Directory of Open Access Journals (Sweden)

    Serena Rasconi

    Full Text Available Climate change scenarios predict that lake water temperatures will increase up to 4°C and rainfall events will become more intense and frequent by the end of this century. Concurrently, supply of humic substances from terrestrial runoff is expected to increase, resulting in darker watercolor ("brownification" of aquatic ecosystems. Using a multi-seasonal, low trophic state mesocosm experiment, we investigated how higher water temperature and brownification affect plankton community composition, phenology, and functioning. We tested the hypothesis that higher water temperature (+3°C and brownification will, a cause plankton community composition to shift toward small sized phytoplankton and cyanobacteria, and, b extend the length of the growing season entailing higher phytoplankton production later in the season. We demonstrate that the 3°C increase of water temperature favored the growth of heterotrophic bacteria and small sized autotrophic picophytoplankton cells with significantly higher primary production during warmer fall periods. However, 3X darker water (effect of brownification caused no significant changes in the plankton community composition or functioning relative to control conditions. Our findings reveal that increased temperature change plankton community structure by favoring smaller sized species proliferation (autotrophic phytoplankton and small size cladocerans, and increase primary productivity and community turnover. Finally, results of this multi-seasonal experiment suggest that warming by 3°C in aquatic ecosystems of low trophic state may cause planktonic food web functioning to become more dominated by fast growing, r-trait species (i.e., small sizes and rapid development.

  4. Accurate Energies and Structures for Large Water Clusters Using the X3LYP Hybrid Density Functional

    OpenAIRE

    Su, Julius T.; Xu, Xin; Goddard, William A., III

    2004-01-01

    We predict structures and energies of water clusters containing up to 19 waters with X3LYP, an extended hybrid density functional designed to describe noncovalently bound systems as accurately as covalent systems. Our work establishes X3LYP as the most practical ab initio method today for calculating accurate water cluster structures and energies. We compare X3LYP/aug-cc-pVTZ energies to the most accurate theoretical values available (n = 2−6, 8), MP2 with basis set superposition error (BSSE)...

  5. Effect of Water Clustering on the Activity of Candida antarctica Lipase B in Organic Medium

    Directory of Open Access Journals (Sweden)

    Sindrila Dutta Banik

    2017-07-01

    Full Text Available The effect of initial water activity of MTBE (methyl tert-butyl ether medium on CALB (Candida antarctica lipase B catalyzed esterification reaction is investigated using experimental methods and classical molecular dynamics (MD simulations. The experimental kinetic studies show that the initial reaction rate of CALB-catalyzed esterification reaction between butyric acid and ethanol decreases with increasing initial water activity of the medium. The highest rate of esterification is observed at the lowest water activity studied. MD simulations were performed to gain a molecular insight on the effect of initial water activity on the rate of CALB-catalyzed reaction. Our results show that hydration has an insignificant effect on the structure and flexibility of CALB. Rather, it appears that water molecules bind to certain regions (“hot spots” on the CALB surface and form clusters. The size of the water clusters at these hot spot regions gradually increase and expand with increasing water activity. Consequently, the surface area of CALB covered by the water molecules also increases. Specifically, our results indicate that a particular water cluster located close to the active site partially cover the binding pocket of substrate at high water activity. As a consequence, the effective concentration of substrate at the catalytic site decreases. Therefore, the reaction rate slows down with increasing water activity, which correlates well with the observed decrease in the experimentally determined initial reaction rate.

  6. Recommendations for small water reactor development in China

    International Nuclear Information System (INIS)

    Chen Peipei; Zhou Yun

    2012-01-01

    This paper summarizes the history and features of Advanced Small Water Reactor (ASWR), and provides recommendations and strategies on ASWR research and development in China. The ASWR can be used in remote power grid and replaces mid/small size fossil plant economically, and thus can be an important part of energy saving and emission reduction policy. The safety and economy characteristics of ASWR are able to effectively expand nuclear energy market in emerging countries and developing countries. Therefore, ASWR should be considered as a critical part of China's nuclear technology and equipment export strategy. (authors)

  7. A holistic water depth simulation model for small ponds

    Science.gov (United States)

    Ali, Shakir; Ghosh, Narayan C.; Mishra, P. K.; Singh, R. K.

    2015-10-01

    Estimation of time varying water depth and time to empty of a pond is prerequisite for comprehensive and coordinated planning of water resource for its effective utilization. A holistic water depth simulation (HWDS) and time to empty (TE) model for small, shallow ephemeral ponds have been derived by employing the generalized model based on the Green-Ampt equation in the basic water balance equation. The HWDS model includes time varying rainfall, runoff, surface water evaporation, outflow and advancement of wetting front length as external inputs. The TE model includes two external inputs; surface water evaporation and advancement of wetting front length. Both the models also consider saturated hydraulic conductivity and fillable porosity of the pond's bed material as their parameters. The solution of the HWDS model involved numerical iteration in successive time intervals. The HWDS model has successfully evaluated with 3 years of field data from two small ponds located within a watershed in a semi-arid region in western India. The HWDS model simulated time varying water depth in the ponds with high accuracy as shown by correlation coefficient (R2 ⩾ 0.9765), index of agreement (d ⩾ 0.9878), root mean square errors (RMSE ⩽ 0.20 m) and percent bias (PB ⩽ 6.23%) for the pooled data sets of the measured and simulated water depth. The statistical F and t-tests also confirmed the reliability of the HWDS model at probability level, p ⩽ 0.0001. The response of the TE model showed its ability to estimate the time to empty the ponds. An additional field calibration and validation of the HWDS and TE models with observed field data in varied hydro-climatic conditions could be conducted to increase the applicability and credibility of the models.

  8. Extracting Aggregation Free Energies of Mixed Clusters from Simulations of Small Systems: Application to Ionic Surfactant Micelles.

    Science.gov (United States)

    Zhang, X; Patel, L A; Beckwith, O; Schneider, R; Weeden, C J; Kindt, J T

    2017-11-14

    Micelle cluster distributions from molecular dynamics simulations of a solvent-free coarse-grained model of sodium octyl sulfate (SOS) were analyzed using an improved method to extract equilibrium association constants from small-system simulations containing one or two micelle clusters at equilibrium with free surfactants and counterions. The statistical-thermodynamic and mathematical foundations of this partition-enabled analysis of cluster histograms (PEACH) approach are presented. A dramatic reduction in computational time for analysis was achieved through a strategy similar to the selector variable method to circumvent the need for exhaustive enumeration of the possible partitions of surfactants and counterions into clusters. Using statistics from a set of small-system (up to 60 SOS molecules) simulations as input, equilibrium association constants for micelle clusters were obtained as a function of both number of surfactants and number of associated counterions through a global fitting procedure. The resulting free energies were able to accurately predict micelle size and charge distributions in a large (560 molecule) system. The evolution of micelle size and charge with SOS concentration as predicted by the PEACH-derived free energies and by a phenomenological four-parameter model fit, along with the sensitivity of these predictions to variations in cluster definitions, are analyzed and discussed.

  9. OGLE Collection of Star Clusters. New Objects in the Magellanic Bridge and the Outskirts of the Small Magellanic Cloud

    Science.gov (United States)

    Sitek, M.; Szymański, M. K.; Udalski, A.; Skowron, D. M.; Kostrzewa-Rutkowska, Z.; Skowron, J.; Karczmarek, P.; Cieślar, M.; Wyrzykowski, Ł.; Kozłowski, S.; Pietrukowicz, P.; Soszyński, I.; Mróz, P.; Pawlak, M.; Poleski, R.; Ulaczyk, K.

    2017-12-01

    The Magellanic System (MS) encompasses the nearest neighbors of the Milky Way, the Large (LMC) and Small (SMC) Magellanic Clouds, and the Magellanic Bridge (MBR). This system contains a diverse sample of star clusters. Their parameters, such as the spatial distribution, chemical composition and age distribution yield important information about the formation scenario of the whole Magellanic System. Using deep photometric maps compiled in the fourth phase of the Optical Gravitational Lensing Experiment (OGLE-IV) we present the most complete catalog of star clusters in the Magellanic System ever constructed from homogeneous, long time-scale photometric data. In this second paper of the series, we show the collection of star clusters found in the area of about 360 square degrees in the MBR and in the outer regions of the SMC. Our sample contains 198 visually identified star cluster candidates, 75 of which were not listed in any of the previously published catalogs. The new discoveries are mainly young small open clusters or clusters similar to associations.

  10. Water striders (family Gerridae): mercury sentinels in small freshwater ecosystems

    International Nuclear Information System (INIS)

    Jardine, Timothy D.; Al, Tom A.; MacQuarrie, Kerry T.B.; Ritchie, Charles D.; Arp, Paul A.; Maprani, Antu; Cunjak, Richard A.

    2005-01-01

    To circumvent some of the previous limitations associated with contaminant-monitoring programs, we tested the suitability of the water strider (Hemiptera: Gerridae) as a mercury sentinel by comparing total mercury concentrations in water striders and brook trout (Salvelinus fontinalis) from a variety of stream sites in New Brunswick, Canada. There was a strong association between the two variables across sites (r 2 = 0.81, P < 0.001) in systems where both atmospheric deposition and a point source (an abandoned gold mine) were likely contributing to ambient mercury levels. In a small stream draining the gold mine tailings pile, water striders had mercury concentrations an order of magnitude higher than those from reference locations. Temporal variation at three southern New Brunswick stream sites was non-significant. These results suggest that water strider mercury levels accurately quantify food chain entry of the element. The use of sentinel species holds great potential for expanding contaminant-monitoring programs. - Water striders accurately reflect the entry of mercury in food chains of small freshwater systems

  11. Water droplet excess free energy determined by cluster mitosis using guided molecular dynamics

    Science.gov (United States)

    Lau, Gabriel V.; Hunt, Patricia A.; Müller, Erich A.; Jackson, George; Ford, Ian J.

    2015-12-01

    Atmospheric aerosols play a vital role in affecting climate by influencing the properties and lifetimes of clouds and precipitation. Understanding the underlying microscopic mechanisms involved in the nucleation of aerosol droplets from the vapour phase is therefore of great interest. One key thermodynamic quantity in nucleation is the excess free energy of cluster formation relative to that of the saturated vapour. In our current study, the excess free energy is extracted for clusters of pure water modelled with the TIP4P/2005 intermolecular potential using a method based on nonequilibrium molecular dynamics and the Jarzynski relation. The change in free energy associated with the "mitosis" or division of a cluster of N water molecules into two N/2 sub-clusters is evaluated. This methodology is an extension of the disassembly procedure used recently to calculate the excess free energy of argon clusters [H. Y. Tang and I. J. Ford, Phys. Rev. E 91, 023308 (2015)]. Our findings are compared to the corresponding excess free energies obtained from classical nucleation theory (CNT) as well as internally consistent classical theory (ICCT). The values of the excess free energy that we obtain with the mitosis method are consistent with CNT for large cluster sizes but for the smallest clusters, the results tend towards ICCT; for intermediate sized clusters, we obtain values between the ICCT and CNT predictions. Furthermore, the curvature-dependent surface tension which can be obtained by regarding the clusters as spherical droplets of bulk density is found to be a monotonically increasing function of cluster size for the studied range. The data are compared to other values reported in the literature, agreeing qualitatively with some but disagreeing with the values determined by Joswiak et al. [J. Phys. Chem. Lett. 4, 4267 (2013)] using a biased mitosis approach; an assessment of the differences is the main motivation for our current study.

  12. Water droplet excess free energy determined by cluster mitosis using guided molecular dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Lau, Gabriel V.; Müller, Erich A.; Jackson, George [Department of Chemical Engineering, Imperial College London, South Kensington Campus, London SW7 2AZ (United Kingdom); Hunt, Patricia A. [Department of Chemistry, Imperial College London, South Kensington Campus, London SW7 2AZ (United Kingdom); Ford, Ian J. [Department of Physics and Astronomy and London Centre for Nanotechnology, University College London, Gower Street, London WC1E 6BT (United Kingdom)

    2015-12-28

    Atmospheric aerosols play a vital role in affecting climate by influencing the properties and lifetimes of clouds and precipitation. Understanding the underlying microscopic mechanisms involved in the nucleation of aerosol droplets from the vapour phase is therefore of great interest. One key thermodynamic quantity in nucleation is the excess free energy of cluster formation relative to that of the saturated vapour. In our current study, the excess free energy is extracted for clusters of pure water modelled with the TIP4P/2005 intermolecular potential using a method based on nonequilibrium molecular dynamics and the Jarzynski relation. The change in free energy associated with the “mitosis” or division of a cluster of N water molecules into two N/2 sub-clusters is evaluated. This methodology is an extension of the disassembly procedure used recently to calculate the excess free energy of argon clusters [H. Y. Tang and I. J. Ford, Phys. Rev. E 91, 023308 (2015)]. Our findings are compared to the corresponding excess free energies obtained from classical nucleation theory (CNT) as well as internally consistent classical theory (ICCT). The values of the excess free energy that we obtain with the mitosis method are consistent with CNT for large cluster sizes but for the smallest clusters, the results tend towards ICCT; for intermediate sized clusters, we obtain values between the ICCT and CNT predictions. Furthermore, the curvature-dependent surface tension which can be obtained by regarding the clusters as spherical droplets of bulk density is found to be a monotonically increasing function of cluster size for the studied range. The data are compared to other values reported in the literature, agreeing qualitatively with some but disagreeing with the values determined by Joswiak et al. [J. Phys. Chem. Lett. 4, 4267 (2013)] using a biased mitosis approach; an assessment of the differences is the main motivation for our current study.

  13. Diversity patterns and freshwater molluscs similarities in small water reservoirs

    Directory of Open Access Journals (Sweden)

    Tomáš Čejka

    2011-02-01

    Full Text Available The survey presents the molluscan fauna from six impoundment systems of two sides (NW and SE of the Small Carpathians. Altogether 25 species (15 gastropod and 10 bivalve species were identified in reservoirs and their subsystems (inflows and outlets. The number of species per site ranged from 2 to 12, the mean number of species per site was 7. The mean number of individuals per site ranged from 15 to 905 (mean 174 ind/m2. Radix auricularia, R. ovata, Gyraulus albus, Gyraulus parvus/laevis, Hippeutis complanatus and Pisidium casertanum were present in more than 50% of reservoirs. The most abundant and frequent species in the entire area and all subsystems were Pisidium casertanum, Pisidium subtruncatum and Gyraulus parvus/laevis. Faunistic similarity indices indicate moderate degree of beta diversity i.e., differentiation among the sites; good separation of sites by cluster analysis indicates a different composition among inflows/outlets and littoral molluscan faunas of reservoirs.

  14. Radon-removal techniques for small community public water supplies

    International Nuclear Information System (INIS)

    Kinner, N.E.; Malley, J.P.; Clement, J.A.; Quern, P.A.; Schell, G.S.

    1990-08-01

    The report presents the results of an evaluation, performed by the University of New Hampshire--Environmental Research Group (ERG), of radon removal in small community water supplies using full-scale granular activated carbon adsorption, diffused bubble aeration and packed tower aeration. Various low technology alternatives, such as loss in a distribution system and addition of coarse bubble aeration to a pilot-scale atmospheric storage tank were also evaluated. The report discusses each of the treatment alternatives with respect to their radon removal efficiency, potential problems (i.e., waste disposal, radiation exposure and intermedia pollution), and economics in small community applications. In addition, several sampling methods, storage times, scintillation cocktails and extraction procedures currently used in the liquid scintillation technique for analysis of radon in water were compared

  15. Hierarchical clustering of RGB surface water images based on MIA ...

    African Journals Online (AJOL)

    2009-11-25

    Nov 25, 2009 ... similar water-related images within a testing database of 126 RGB images. .... consequently treated by SVD-based PCA and the PCA outputs partitioned into .... green. Other colours, mostly brown and grey, dominate in.

  16. Water Quality Evaluation of the Yellow River Basin Based on Gray Clustering Method

    Science.gov (United States)

    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. Understanding responsible innovation in small producers’ clusters in Northern Vietnam : A grounded theory approach to globalization and poverty alleviation

    NARCIS (Netherlands)

    Voeten, J.J.

    2012-01-01

    The PhD thesis explores new economic dynamics within poor small producers’ clusters in craft villages in northern Vietnam; a country in full economic swing after market economy reforms and opening up to the world. The central research question of the thesis - positioned in current debates about

  18. A magnetic nanoparticle-clustering biosensor for blu-ray based optical detection of small-molecules

    DEFF Research Database (Denmark)

    Yang, Jaeyoung; Donolato, Marco; Antunes, Paula Soares Martins

    2014-01-01

    MNP-clustering facilitates high-resolution small-molecule assays. For experiments, aptamer-functionalized MNPs (Apt-MNPs) were first incubated with adenosine-5'-triphosphate (ATP) followed by adding MNPs with linker strands (linker-MNPs). The linker hybridizes with a region of aptamer sequences...

  19. Bonding in Mercury Molecules Described by the Normalized Elimination of the Small Component and Coupled Cluster Theory

    NARCIS (Netherlands)

    Cremer, Dieter; Kraka, Elfi; Filatov, Michael

    2008-01-01

    Bond dissociation energies (BDEs) of neutral HgX and cationic HgX(+) molecules range from less than a kcal mol(-1) to as much as 60 kcal mol(-1). Using NESCICCCSD(T) [normalized elimination of the small component and coupled-cluster theory with all single and double excitations and a perturbative

  20. The age distributions of clusters and field stars in the Small Magellanic Cloud — implications for star formation histories

    NARCIS (Netherlands)

    Kruijssen, J.M.D.|info:eu-repo/dai/nl/325799911; Lamers, H.J.G.L.M.|info:eu-repo/dai/nl/072834870

    2008-01-01

    Differences between the inferred star formation histories (SFHs) of star clusters and field stars seem to suggest distinct star formation processes for the two. The Small Magellanic Cloud (SMC) is an example of a galaxy where such a discrepancy is observed. We model the observed age distributions of

  1. Anionic water pentamer and hexamer clusters: An extensive study of structures and energetics

    Science.gov (United States)

    Ünal, Aslı; Bozkaya, Uǧur

    2018-03-01

    An extensive study of structures and energetics for anionic pentamer and hexamer clusters is performed employing high level ab initio quantum chemical methods, such as the density-fitted orbital-optimized linearized coupled-cluster doubles (DF-OLCCD), coupled-cluster singles and doubles (CCSD), and coupled-cluster singles and doubles with perturbative triples [CCSD(T)] methods. In this study, sixteen anionic pentamer clusters and eighteen anionic hexamer clusters are reported. Relative, binding, and vertical detachment energies (VDE) are presented at the complete basis set limit (CBS), extrapolating energies of aug4-cc-pVTZ and aug4-cc-pVQZ custom basis sets. The largest VDE values obtained at the CCSD(T)/CBS level are 9.9 and 11.2 kcal mol-1 for pentamers and hexamers, respectively, which are in very good agreement with the experimental values of 9.5 and 11.1 kcal mol-1. Our binding energy results, at the CCSD(T)/CBS level, indicate strong bindings in anionic clusters due to hydrogen bond interactions. The average binding energy per water molecules is -5.0 and -5.3 kcal mol-1 for pentamers and hexamers, respectively. Furthermore, our results demonstrate that the DF-OLCCD method approaches to the CCSD(T) quality for anionic clusters. The inexpensive analytic gradients of DF-OLCCD compared to CCSD or CCSD(T) make it very attractive for high-accuracy studies.

  2. Mechanistic and kinetic study on the catalytic hydrolysis of COS in small clusters of sulfuric acid.

    Science.gov (United States)

    Li, Kai; Song, Xin; Zhu, Tingting; Wang, Chi; Sun, Xin; Ning, Ping; Tang, Lihong

    2018-01-01

    The catalytic hydrolysis of carbonyl sulfide (COS) and the effect of small clusters of H 2 O and H 2 SO 4 have been studied by theoretical calculations. The addition of H 2 SO 4 could increase the enthalpy change (ΔHhydrolysis reaction changed from an endothermic reaction to an exothermic reaction. Further, H 2 SO 4 decreases the energy barrier by 5.25 kcal/mol, and it enhances the catalytic hydrolysis through the hydrogen transfer effect. The (COS + H 2 SO 4 -H 2 O) reaction has the lowest energy barrier of 29.97 kcal/mol. Although an excess addition of H 2 O and H 2 SO 4 increases the energy barrier, decreases the catalytic hydrolysis, which is consistent with experimental observations. The order of the energy barriers for the three reactions from low to high are as follows: COS + H 2 SO 4 -H 2 O hydrolysis of COS both kinetically and thermodynamically. Copyright © 2017 Elsevier Ltd. All rights reserved.

  3. [Dynamic study of small metallic clusters]; Estudio Dinamico de Pequenos Agregados Metalicos

    Energy Technology Data Exchange (ETDEWEB)

    Lopez, M.J. [Valladolid Univ. (Spain). Dept. de Fisica Teorica; Jellinek, J. [Argonne National Lab., IL (United States)

    1995-12-31

    We present a brief introduction to computer simulation techniques (particularly to classical molecular dynamics) and their application to the study of the thermodynamic properties of a material system. The basic concepts are illustrated in the study of structural and energetic properties such as the liquid-solid transition and the fragmentation of small clusters of nickel. [Espanol] Presentamos una breve introducci{acute o}n de las t{acute e}cnicas de simulaci{acute o}n por ordenador (en particular de la Din{acute a}mica Molecular cl{acute a}sica) y de su aplicaci{acute o}n al estudio de las propiedades termodin{acute a}micas de un sistema material. Los conceptos b{acute a}sicos se ilustran en el estudio de las propieades estructurales y energ{acute e}ticas, as{acute i} como de la transici{acute o}n de fase s{acute o}lido-l{acute i}quido y de las fragmentaciones de peque{tilde n}os agregados de n{acute i}quel.

  4. Dynamics diffusion behaviors of Pd small clusters on a Pd(1 1 1) surface

    International Nuclear Information System (INIS)

    Liu, Fusheng; Hu, Wangyu; Deng, Huiqiu; He, Rensheng; Yang, Xiyuan; Lu, Kuilin; Deng, Lei; Luo, Wenhua

    2010-01-01

    Using molecular dynamics, nudged elastic band and modified analytic embedded atom methods, the self-diffusion dynamics properties of palladium atomic clusters up to seven atoms on the Pd (1 1 1) surface have been studied at temperatures ranging from 300 to 1000 K. The simulation time varies from 20 to 75 ns according to the cluster sizes and the temperature ranges. The heptamer and trimer are more stable than the other neighboring clusters. The diffusion coefficients of the clusters are derived from the mean square displacement of the cluster's mass-center, and the diffusion prefactors D 0 and activation energies E a are derived from the Arrhenius relation. The activation energy of the clusters increases with the increasing atom number in the clusters, especially for Pd 6 to Pd 7 . The analysis of trajectories shows the noncompact clusters diffuse by the local diffusion mechanism but the compact clusters diffuse mainly by the whole gliding mechanism, and some static energy barriers of the diffusion modes are calculated. From Pd 2 to Pd 6 , the prefactors are in the range of the standard value 10 −3  cm 2  s −1 , and the prefactor of Pd 7 cluster is 2 orders of magnitude greater than that of the single Pd adatom because of a large number of nonequivalent diffusion processes. The heptamer can be the nucleus in the room temperature range according to nucleation theory

  5. Burnout Conditions for Flow of Boiling Water in Vertical Rod Clusters

    Energy Technology Data Exchange (ETDEWEB)

    Becker, Kurt M

    1962-05-15

    This paper deals with a new concept for predicting burnout conditions for forced convection of boiling water in fuel elements of nuclear boiling reactors. The concept states the importance of considering the ratio of heated channel perimeter to total channel perimeter. The perimeter ratio concept was arrived at from an experimental study of burnout conditions in rod clusters consisting of three rods of 13 mm outside diameter and 970 mm heated length. Data were obtained for pressures between{sub 2}. 5 and 10 kg/cm, surface heat fluxes between 50 and 120 W/cm, mass flow rates between 0.03 and 0.33 kg/sec and steam qualities between 0.01 and 0.52. The rod distances for the experiment were 2 mm and 6 mm. The diameter of the channel was 41.3 mm. Additional runs were also performed after introducing unheated displacement rods in the channel. The rod distance in this case was 6 mm. In the ranges investigated the measured burnout steam qualities at the outlet of the channel decreases with increasing heat flux and decreasing pressure. Furthermore it has been found that the influence of rod distance is, in the range investigated, of small significance for engineering purposes. It has also been observed that the present burnout steam quality data for the rod clusters are much lower than those earlier obtained for round ducts. This may be explained physically by means of the perimeter ratio concept. It has also been found that the surface shear-stress distribution around the channel perimeter and especially the position of maximum shear-stress is of great importance for predicting burnout conditions for flow in channels. Finally the new method has helped us to understand and interpret experimental results which earlier may have seemed inconsistent.

  6. Burnout Conditions for Flow of Boiling Water in Vertical Rod Clusters

    International Nuclear Information System (INIS)

    Becker, Kurt M.

    1962-05-01

    This paper deals with a new concept for predicting burnout conditions for forced convection of boiling water in fuel elements of nuclear boiling reactors. The concept states the importance of considering the ratio of heated channel perimeter to total channel perimeter. The perimeter ratio concept was arrived at from an experimental study of burnout conditions in rod clusters consisting of three rods of 13 mm outside diameter and 970 mm heated length. Data were obtained for pressures between 2 . 5 and 10 kg/cm, surface heat fluxes between 50 and 120 W/cm, mass flow rates between 0.03 and 0.33 kg/sec and steam qualities between 0.01 and 0.52. The rod distances for the experiment were 2 mm and 6 mm. The diameter of the channel was 41.3 mm. Additional runs were also performed after introducing unheated displacement rods in the channel. The rod distance in this case was 6 mm. In the ranges investigated the measured burnout steam qualities at the outlet of the channel decreases with increasing heat flux and decreasing pressure. Furthermore it has been found that the influence of rod distance is, in the range investigated, of small significance for engineering purposes. It has also been observed that the present burnout steam quality data for the rod clusters are much lower than those earlier obtained for round ducts. This may be explained physically by means of the perimeter ratio concept. It has also been found that the surface shear-stress distribution around the channel perimeter and especially the position of maximum shear-stress is of great importance for predicting burnout conditions for flow in channels. Finally the new method has helped us to understand and interpret experimental results which earlier may have seemed inconsistent

  7. Microscopic solvation of a lithium atom in water-ammonia mixed clusters: solvent coordination and electron localization in presence of a counterion.

    Science.gov (United States)

    Pratihar, Subha; Chandra, Amalendu

    2008-07-14

    The microsolvation structures and energetics of water-ammonia mixed clusters containing a lithium atom, i.e., Li(H(2)O)(n)(NH(3)), n = 1-5, are investigated by means of ab initio theoretical calculations. Several structural aspects such as the solvent coordination to the metal ion and binding motifs of the free valence electron of the metal are investigated. We also study the energetics aspects such as the dependence of vertical ionization energies on the cluster size, and all these structural and energetics aspects are compared to the corresponding results of previously studied anionic water-ammonia clusters without a metal ion. It is found that the Li-O and Li-N interactions play a very important role in stabilizing the lithium-water-ammonia clusters, and the presence of these metal ion-solvent interactions also affect the characteristics of electron solvation in these clusters. This is seen from the spatial distribution of the singly occupied molecular orbital (SOMO) which holds the ejected valence electron of the Li atom. For very small clusters, SOMO electron density is found to exist mainly at the vicinity of the Li atom, whereas for larger clusters, it is distributed outside the first solvation shell. The free dangling hydrogens of water and ammonia molecules are involved in capturing the SOMO electron density. In some of the conformers, OH{e}HO and OH{e}HN types of interactions are found to be present. The presence of the metal ion at the center of the cluster ensures that the ejected electron is solvated at a surface state only, whereas both surface and interiorlike states were found for the free electron in the corresponding anionic clusters without a metal ion. The vertical ionization energies of the present clusters are found to be higher than the vertical detachment energies of the corresponding anionic clusters which signify a relatively stronger binding of the free electron in the presence of the positive metal counterion. The shifts in different

  8. Refined energetic ordering for sulphate-water (n = 3-6) clusters using high-level electronic structure calculations

    Science.gov (United States)

    Lambrecht, Daniel S.; McCaslin, Laura; Xantheas, Sotiris S.; Epifanovsky, Evgeny; Head-Gordon, Martin

    2012-10-01

    This work reports refinements of the energetic ordering of the known low-energy structures of sulphate-water clusters ? (n = 3-6) using high-level electronic structure methods. Coupled cluster singles and doubles with perturbative triples (CCSD(T)) is used in combination with an estimate of basis set effects up to the complete basis set limit using second-order Møller-Plesset theory. Harmonic zero-point energy (ZPE), included at the B3LYP/6-311 + + G(3df,3pd) level, was found to have a significant effect on the energetic ordering. In fact, we show that the energetic ordering is a result of a delicate balance between the electronic and vibrational energies. Limitations of the ZPE calculations, both due to electronic structure errors, and use of the harmonic approximation, probably constitute the largest remaining errors. Due to the often small energy differences between cluster isomers, and the significant role of ZPE, deuteration can alter the relative energies of low-lying structures, and, when it is applied in conjunction with calculated harmonic ZPEs, even alters the global minimum for n = 5. Experiments on deuterated clusters, as well as more sophisticated vibrational calculations, may therefore be quite interesting.

  9. Quantum dynamics of small H2 and D2 clusters in the large cage of structure II clathrate hydrate: Energetics, occupancy, and vibrationally averaged cluster structures

    Science.gov (United States)

    Sebastianelli, Francesco; Xu, Minzhong; Bačić, Zlatko

    2008-12-01

    We report diffusion Monte Carlo (DMC) calculations of the quantum translation-rotation (T-R) dynamics of one to five para-H2 (p-H2) and ortho-D2 (o-D2) molecules inside the large hexakaidecahedral (51264) cage of the structure II clathrate hydrate, which was taken to be rigid. These calculations provide a quantitative description of the size evolution of the ground-state properties, energetics, and the vibrationally averaged geometries, of small (p-H2)n and (o-D2)n clusters, n=1-5, in nanoconfinement. The zero-point energy (ZPE) of the T-R motions rises steeply with the cluster size, reaching 74% of the potential well depth for the caged (p-H2)4. At low temperatures, the rapid increase of the cluster ZPE as a function of n is the main factor that limits the occupancy of the large cage to at most four H2 or D2 molecules, in agreement with experiments. Our DMC results concerning the vibrationally averaged spatial distribution of four D2 molecules, their mean distance from the cage center, the D2-D2 separation, and the specific orientation and localization of the tetrahedral (D2)4 cluster relative to the framework of the large cage, agree very well with the low-temperature neutron diffraction experiments involving the large cage with the quadruple D2 occupancy.

  10. Effects of clustering structure on volumetric properties of amino acids in (DMSO + water) mixtures

    International Nuclear Information System (INIS)

    Huang Aimin; Liu Chunli; Ma Lin; Tong Zhangfa; Lin Ruisen

    2012-01-01

    Graphical abstract: Together with static light scattering measurement, volumetric properties of glycine, L-alanine and L-serine were determined and utilized to reveal the microscopic solvent structure of (DMSO + water) mixtures and its influence on the interaction between DMSO and amino acids from a clustering point of view. The results demonstrated that the interaction between amino acids and DMSO was greatly related to the clustering structure of the mixed solvent and that amino acids interacted with already established solvent clusters. Hydrophobic aggregating of DMSO lead to a decrease in the hydrophobic effect of DMSO and the hydrophobic–hydrophilic and hydrophobic–hydrophobic interaction with amino acids, which was reflected by the solvation of proteins. Highlights: ► Determine volumetric properties of three amino acids in aqueous DMSO in details. ► Static light scattering measurement for clustering structure of aqueous DMSO. ► Volumetric behaviour of amino acids depends on clustering structure of aqueous DMSO. ► Clustering structure of aqueous DMSO influences solvation of protein and cellulose. - Abstract: For a better understanding on the functions of DMSO in biological systems at a relatively lower concentration, apparent molar volumes of three typical amino acids, glycine, L-alanine and L-serine in (DMSO + water) mixtures were determined and the transfer volumes from water to the mixtures were evaluated. Together with static light scattering measurement, the results were utilised to reveal the microscopic solvent structure of (DMSO + water) mixtures and its influence on the interaction between DMSO and amino acids from a clustering point of view. The results demonstrate that the interaction between amino acids and DMSO is greatly related to the clustering structure of the mixed solvent and that amino acids interacted with already established solvent clusters. The linear dependence of transfer volume of amino acids on DMSO concentration up to 2

  11. A comparative ab initio study of Br2*- and Br2 water clusters.

    Science.gov (United States)

    Pathak, A K; Mukherjee, T; Maity, D K

    2006-01-14

    The work presents ab initio results on structure and electronic properties of Br2*-.nH2O(n=1-10) and Br2.nH2O(n=1-8) hydrated clusters to study the effects of an excess electron on the microhydration of the halide dimer. A nonlocal density functional, namely, Becke's half-and-half hybrid exchange-correlation functional is found to perform well on the present systems with a split valence 6-31++G(d,p) basis function. Geometry optimizations for all the clusters are carried out with several initial guess structures and without imposing any symmetry restriction. Br2*-.nH2O clusters prefer to have symmetrical double hydrogen-bonding structures. Results on Br2.nH2O(n>or=2) cluster show that the O atom of one H2O is oriented towards one Br atom and the H atom of another H2O is directed to other Br atom making Br2 to exist as Br+-Br- entity in the cluster. The binding and solvation energies are calculated for the Br2*-.nH2O and Br2.nH2O clusters. Calculations of the vibrational frequencies show that the formation of Br2*- and Br2 water clusters induces significant shifts from the normal modes of isolated water. Excited-state calculations are carried out on Br2*-.nH2O clusters following configuration interaction with single electron excitation procedure and UV-VIS absorption profiles are simulated. There is an excellent agreement between the present theoretical UV-VIS spectra of Br2*-.10H2O cluster and the reported transient optical spectra for Br2*- in aqueous solution.

  12. CLUSTER AS A MODEL OF SUSTAINABLE COMPETITIVENESS OF SMALL AND MEDIUM ENTERPRENEURSHIP IN THE TOURIST MARKET

    Directory of Open Access Journals (Sweden)

    Kresimir Mikinac

    2010-12-01

    when there is a need of adjusting to a new value system in the European tourist market, where knowledge and innovation are becoming the backbone of competitive advantage, the implementation of a clusterization model in the tourist market can have a positive impact on the increase of economic efficiency of small and medium enterprises gaining their maximum from the environment in which those companies operate

  13. Theory of homogeneous condensation from small nuclei. I. Modified Mayer theory of physical clusters

    International Nuclear Information System (INIS)

    Lockett, A.M. III

    1980-01-01

    A theory of physical clusters is developed within the framework of the Theory of Imperfect Gases. Physical monomers and clusters are redefined diagrammatically thereby removing the unphysical nature of the usual Mayer clusters while retaining essentially all of the desirable features of the Mayer theory. The resulting formulation is simple, unambiguous, and well suited for incorporation into a kinetic theory of condensation which is computationally tractable

  14. Water erosion and climate change in a small alpine catchment

    Science.gov (United States)

    Berteni, Francesca; Grossi, Giovanna

    2017-04-01

    WATER EROSION AND CLIMATE CHANGE IN A SMALL ALPINE CATCHMENT Francesca Berteni, Giovanna Grossi A change in the mean and variability of some variables of the climate system is expected to affect the sediment yield of mountainous areas in several ways: for example through soil temperature and precipitation peak intensity change, permafrost thawing, snow- and ice-melt time shifting. Water erosion, sediment transport and yield and the effects of climate change on these physical phenomena are the focus of this work. The study area is a small mountainous basin, the Guerna creek watershed, located in the Central Southern Alps. The sensitivity of sediment yield estimates to a change of condition of the climate system may be investigated through the application of different models, each characterized by its own features and limits. In this preliminary analysis two different empirical mathematical models are considered: RUSLE (Revised Universal Soil Loss Equation; Renard et al., 1991) and EPM (Erosion Potential Method; Gavrilovic, 1988). These models are implemented in a Geographical Information System (GIS) supporting the management of the territorial database used to estimate relevant geomorphological parameters and to create different thematic maps. From one side the geographical and geomorphological information is required (land use, slope and hydrogeological instability, resistance to erosion, lithological characterization and granulometric composition). On the other side the knowledge of the weather-climate parameters (precipitation and temperature data) is fundamental as well to evaluate the intensity and variability of the erosive processes and estimate the sediment yield at the basin outlet. Therefore different climate change scenarios were considered in order to tentatively assess the impact on the water erosion and sediment yield at the small basin scale. Keywords: water erosion, sediment yield, climate change, empirical mathematical models, EPM, RUSLE, GIS

  15. New Evidence of the Existence of Associative Elements of Water (Clusters)

    OpenAIRE

    Ignat Ignatov; Oleg Mosin

    2016-01-01

    In this review it is reported about new data on the structure of water cyclic associates (clusters) with general formula (Н2О)n and their charged ionic clusters [(Н2О)n]+ and [(Н2О)n]- by means of computer modelling and spectroscopy methods as 1Н-NMR, IR-spectroscopy, DNES, EXAFS-spectroscopy, X-Ray and neurons diffraction. The computer calculation of polyhedral nanoclusters (Н2О)n, where n = 3–20 are carried out. Based on this data the main structural mathematical models describing water str...

  16. Assessment of water quality from water harvesting using small farm reservoir for irrigation

    Science.gov (United States)

    Dewi, W. S.; Komariah; Samsuri, I. Y.; Senge, M.

    2018-03-01

    This study aims to assess the quality of rainfall-runoff water harvesting using small farm reservoir (SFR) for irrigation. Water quality assessment criteria based on RI Government Regulation number 82 the year 2001 on Water Quality Management and Pollution Control, and FAO Irrigation Water Quality Guidelines 1985. The experiment was conducted in the dry land of Wonosari Village, Gondangrejo District, Karanganyar Regency. SFR size was 10 m x 3 m x 2 m. Water quality measurements are done every week, ten times. Water samples were taken at 6 points, namely: distance of 2.5 m, 5 m, and 7.5 m from the inlet, at depth 25 cm and 175 cm from surface water. In each sampling point replicated three times. Water quality parameters include dissolved oxygen (DO), Turbidity (TSS), water pH, Nitrate (NO3), and Phosphate. The results show that water harvesting that collected in SFR meets both standards quality used, so the water is feasible for agricultural irrigation. The average value of harvested water was DO 2.6 mg/l, TSS 62.7 mg/l, pH 6.6, P 5.3 mg/l and NO3 0.16 mg/l. Rainfall-runoff water harvesting using SFR prospectus for increasing save water availability for irrigation.

  17. Temporal changes in water quality at a childhood leukemia cluster

    Science.gov (United States)

    Seiler, R.L.

    2004-01-01

    Since 1997, 15 cases of acute lymphocytic leukemia and one case of acute myelocytic leukemia have been diagnosed in children and teenagers who live, or have lived, in an area centered on the town of Fallon, Nevada. The expected rate for the population is about one case every five years. In 2001, 99 domestic and municipal wells and one industrial well were sampled in the Fallon area. Twenty-nine of these wells had been sampled previously in 1989. Statistical comparison of concentrations of major ions and trace elements in those 29 wells between 1989 and 2001 using the nonparametric Wilcoxon signed-rank test indicate water quality did not substantially change over that period; however, short-term changes may have occurred that were not detected. Volatile organic compounds were seldom detected in ground water samples and those that are regulated were consistently found at concentrations less than the maximum contaminant level (MCL). The MCL for gross-alpha radioactivity and arsenic, radon, and uranium concentrations were commonly exceeded, and sometimes were greatly exceeded. Statistical comparisons using the nonparametric Wilcoxon rank-sum test indicate gross-alpha and -beta radioactivity, arsenic, uranium, and radon concentrations in wells used by families having a child with leukemia did not statistically differ from the remainder of the domestic wells sampled during this investigation. Isotopic measurements indicate the uranium was natural and not the result of a 1963 underground nuclear bomb test near Fallon. In arid and semiarid areas where trace-element concentrations can greatly exceed the MCL, household reverse-osmosis units may not reduce their concentrations to safe levels. In parts of the world where radon concentrations are high, water consumed first thing in the morning may be appreciably more radioactive than water consumed a few minutes later after the pressure tank has been emptied because secular equilibrium between radon and its immediate daughter

  18. Electronic structures and water reactivity of mixed metal sulfide cluster anions

    Energy Technology Data Exchange (ETDEWEB)

    Saha, Arjun; Raghavachari, Krishnan [Department of Chemistry, Indiana University, Bloomington, Indiana 47405 (United States)

    2014-08-21

    The electronic structures and chemical reactivity of the mixed metal sulfide cluster anion (MoWS{sub 4}{sup −}) have been investigated with density functional theory. Our study reveals the presence of two almost isoenergetic structural isomers, both containing two bridging sulfur atoms in a quartet state. However, the arrangement of the terminal sulfur atoms is different in the two isomers. In one isomer, the two metals are in the same oxidation state (each attached to one terminal S). In the second isomer, the two metals are in different oxidation states (with W in the higher oxidation state attached to both terminal S). The reactivity of water with the two lowest energy isomers has also been studied, with an emphasis on pathways leading to H{sub 2} release. The reactive behavior of the two isomers is different though the overall barriers in both systems are small. The origin of the differences are analyzed and discussed. The reaction pathways and barriers are compared with the corresponding behavior of monometallic sulfides (Mo{sub 2}S{sub 4}{sup −} and W{sub 2}S{sub 4}{sup −}) as well as mixed metal oxides (MoWO{sub 4}{sup −})

  19. Upgrading traditional technologies in small-scale industrial clusters: producer-driven innovation adoption in Indonesia

    NARCIS (Netherlands)

    Rietveld, Piet; Sandee, Henry

    1997-01-01

    This paper discusses processes of technological change in the tile cluster in the village Karanggeneng in Central Java, Indonesia. A growing number ofproducers in this cluster have switched from traditional kiln to so-called handpress production. We will analyze the processes of innovation adoption

  20. Small-number statistics near the clustering transition in a compartementalized granular gas

    NARCIS (Netherlands)

    Mikkelsen, René; van der Weele, Ko; van der Meer, Devaraj; van Hecke, Martin; Lohse, Detlef

    2005-01-01

    Statistical fluctuations are observed to profoundly influence the clustering behavior of granular material in a vibrated system consisting of two connected compartments. When the number of particles N is sufficiently large sN<300 is sufficientd, the clustering follows the lines of a standard

  1. Correlated proton-electron hole dynamics in protonated water clusters upon extreme ultraviolet photoionization

    Directory of Open Access Journals (Sweden)

    Zheng Li

    2016-07-01

    Full Text Available The ultrafast nuclear and electronic dynamics of protonated water clusters H+(H2On 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.

  2. Correlated proton-electron hole dynamics in protonated water clusters upon extreme ultraviolet photoionization

    Science.gov (United States)

    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

  3. Adsorption of small NaCl clusters on surfaces of silicon nanostructures

    International Nuclear Information System (INIS)

    Amsler, Maximilian; Alireza Ghasemi, S; Goedecker, Stefan; Neelov, Alexey; Genovese, Luigi

    2009-01-01

    We have studied possible adsorption geometries of neutral NaCl clusters on the disordered surface of a large silicon model tip used in non-contact atomic force microscopy. The minima hopping method was used to determine low energy model tip configurations as well as ground state geometries of isolated NaCl clusters. The combined system was treated with density functional theory. Alkali halides have proven to be strong structure seekers and tend to form highly stable ground state configurations whenever possible. The favored adsorption geometry for four Na and four Cl atoms was found to be an adsorption of four NaCl dimers due to the formation of Cl-Si bonds. However, for larger NaCl clusters, the increasing energy required to dissociate the cluster into NaCl dimers suggests that adsorption of whole clusters in their isolated ground state configuration is preferred.

  4. Solar water heating for small cheese factories in Peru

    Energy Technology Data Exchange (ETDEWEB)

    Oliveros Donohue, A A

    1982-03-01

    Plans are described for the implementation of 40 small plants to be used for cheese production. As a start, a demonstration plant has been built in San Juan de Chuquibambilla-Puno, Peru. Design and testing of a flat plate solar collector, to be used for water heating purposes, are described. The cheese making process is discussed. Essentially two pots are required, one at 32/sup 0/C and one at 80/sup 0/. Two flat plate collectors (1.12 m/sup 2/ each) are connected to a 150 l storage tank. Instrumentation and results are discussed. Total efficiency of the process is given as 40%. It is concluded that future installations should consider using biogas digesters and wind driven water pumps in addition to the solar collectors. A brief discussion of the climate, population distribution, and economy of Peru is given. (MJJ)

  5. Electron-induced hydrogen loss in uracil in a water cluster environment

    International Nuclear Information System (INIS)

    Smyth, M.; Kohanoff, J.; Fabrikant, I. I.

    2014-01-01

    Low-energy electron-impact hydrogen loss due to dissociative electron attachment (DEA) to the uracil and thymine molecules in a water cluster environment is investigated theoretically. Only the A ′ -resonance contribution, describing the near-threshold behavior of DEA, is incorporated. Calculations are based on the nonlocal complex potential theory and the multiple scattering theory, and are performed for a model target with basic properties of uracil and thymine, surrounded by five water molecules. The DEA cross section is strongly enhanced when the attaching molecule is embedded in a water cluster. This growth is due to two effects: the increase of the resonance lifetime and the negative shift in the resonance position due to interaction of the intermediate negative ion with the surrounding water molecules. A similar effect was earlier found in DEA to chlorofluorocarbons

  6. Electron-induced hydrogen loss in uracil in a water cluster environment

    Energy Technology Data Exchange (ETDEWEB)

    Smyth, M.; Kohanoff, J. [Atomistic Simulation Centre, Queen' s University Belfast, Belfast BT7 1NN, Northern Ireland (United Kingdom); Fabrikant, I. I., E-mail: ifabrikant1@unl.edu [Department of Physics and Astronomy, University of Nebraska, Lincoln, Nebraska 68588, USA and Department of Physical Sciences, The Open University, Walton Hall, Milton Keynes MK7 6AA (United Kingdom)

    2014-05-14

    Low-energy electron-impact hydrogen loss due to dissociative electron attachment (DEA) to the uracil and thymine molecules in a water cluster environment is investigated theoretically. Only the A{sup ′}-resonance contribution, describing the near-threshold behavior of DEA, is incorporated. Calculations are based on the nonlocal complex potential theory and the multiple scattering theory, and are performed for a model target with basic properties of uracil and thymine, surrounded by five water molecules. The DEA cross section is strongly enhanced when the attaching molecule is embedded in a water cluster. This growth is due to two effects: the increase of the resonance lifetime and the negative shift in the resonance position due to interaction of the intermediate negative ion with the surrounding water molecules. A similar effect was earlier found in DEA to chlorofluorocarbons.

  7. Evidence for the existence of water:ethanol clusters from o-Ps yields

    International Nuclear Information System (INIS)

    Smith, F.A.; Beling, C.D.

    1982-01-01

    Lifetime measurements have been made in mixtures of water and ethanol at 293 K. Fluctuations are observed in both o-Ps yield and decay rate as a function of water concentration with local maxima occurring at molecular ratios (EtOH:H 2 O) of 4:1 and 1:1. The results are interpreted in terms of cluster formation at these concentrations. (Auth.)

  8. Theoretical studies of the global minima and polarizabilities of small lithium clusters

    Energy Technology Data Exchange (ETDEWEB)

    Hu, Hanshi; Zhao, Ya-Fan; Hammond, Jeffrey R.; Bylaska, Eric J.; Apra, Edoardo; van Dam, Hubertus JJ; Li, Jun; Govind, Niranjan; Kowalski, Karol

    2016-01-16

    Lithium clusters Lin (n=1-20) have been investigated with density functional theory (DFT) and coupled—cluster (CC) methods. The global-minimum structures are located via an improved basin---hopping algorithm and the lowest energy Lin isomers are confirmed with DFT geometry optimizations, CCSD(T) energy calculations, and by comparing simulated and experimental polarizabilities. The tetrahedral Li4 structure is found to be the basic building block of lithium clusters Lin (n=6-20). Simulated polarizabilities, including thermal effects at room temperature, are in good agreement with measured isotropic polarizabilities.

  9. Towards Accurate Modelling of Galaxy Clustering on Small Scales: Testing the Standard ΛCDM + Halo Model

    Science.gov (United States)

    Sinha, Manodeep; Berlind, Andreas A.; McBride, Cameron K.; Scoccimarro, Roman; Piscionere, Jennifer A.; Wibking, Benjamin D.

    2018-04-01

    Interpreting the small-scale clustering of galaxies with halo models can elucidate the connection between galaxies and dark matter halos. Unfortunately, the modelling is typically not sufficiently accurate for ruling out models statistically. It is thus difficult to use the information encoded in small scales to test cosmological models or probe subtle features of the galaxy-halo connection. In this paper, we attempt to push halo modelling into the "accurate" regime with a fully numerical mock-based methodology and careful treatment of statistical and systematic errors. With our forward-modelling approach, we can incorporate clustering statistics beyond the traditional two-point statistics. We use this modelling methodology to test the standard ΛCDM + halo model against the clustering of SDSS DR7 galaxies. Specifically, we use the projected correlation function, group multiplicity function and galaxy number density as constraints. We find that while the model fits each statistic separately, it struggles to fit them simultaneously. Adding group statistics leads to a more stringent test of the model and significantly tighter constraints on model parameters. We explore the impact of varying the adopted halo definition and cosmological model and find that changing the cosmology makes a significant difference. The most successful model we tried (Planck cosmology with Mvir halos) matches the clustering of low luminosity galaxies, but exhibits a 2.3σ tension with the clustering of luminous galaxies, thus providing evidence that the "standard" halo model needs to be extended. This work opens the door to adding interesting freedom to the halo model and including additional clustering statistics as constraints.

  10. Revisiting a many-body model for water based on a single polarizable site: from gas phase clusters to liquid and air/liquid water systems.

    Science.gov (United States)

    Réal, Florent; Vallet, Valérie; Flament, Jean-Pierre; Masella, Michel

    2013-09-21

    We present a revised version of the water many-body model TCPE [M. Masella and J.-P. Flament, J. Chem. Phys. 107, 9105 (1997)], which is based on a static three charge sites and a single polarizable site to model the molecular electrostatic properties of water, and on an anisotropic short range many-body energy term specially designed to accurately model hydrogen bonding in water. The parameters of the revised model, denoted TCPE/2013, are here developed to reproduce the ab initio energetic and geometrical properties of small water clusters (up to hexamers) and the repulsive water interactions occurring in cation first hydration shells. The model parameters have also been refined to reproduce two liquid water properties at ambient conditions, the density and the vaporization enthalpy. Thanks to its computational efficiency, the new model range of applicability was validated by performing simulations of liquid water over a wide range of temperatures and pressures, as well as by investigating water liquid/vapor interfaces over a large range of temperatures. It is shown to reproduce several important water properties at an accurate enough level of precision, such as the existence liquid water density maxima up to a pressure of 1000 atm, the water boiling temperature, the properties of the water critical point (temperature, pressure, and density), and the existence of a "singularity" temperature at about 225 K in the supercooled regime. This model appears thus to be particularly well-suited for characterizing ion hydration properties under different temperature and pressure conditions, as well as in different phases and interfaces.

  11. Status of small water supplies in the Nordic countries: Characteristics, water quality and challenges.

    Science.gov (United States)

    Gunnarsdottir, Maria J; Persson, Kenneth M; Andradottir, Hrund O; Gardarsson, Sigurdur M

    2017-11-01

    Access to safe water is essential for public health and is one of the most important prerequisites for good living and safe food production. Many studies have shown that non-compliance with drinking water quality standards in small water supply systems is much higher than in large systems. Nevertheless, people served by small water supply systems have the right to the same level of health protection. Actions are therefore needed to improve the situation. The objective of the present study was to carry out a baseline analysis of the situation in the Nordic region and provide recommendations for governmental policy and actions. Data were gathered on number of water supplies, population served, compliance with regulations and waterborne disease outbreaks from various sources in the Nordic countries. The collected data showed that there are about 12500 regulated water supplies, 9400 of which serve fewer than 500 persons. The number of unregulated and poorly regulated supplies is unknown, but it can be roughly estimated that these serve 10% of the Nordic population on a permanent basis or 2.6 million people. However, this does not tell the whole story as many of the very small water supplies serve transient populations, summerhouse dwellers and tourist sites, with many more users. Non-compliance regarding microbes is much higher in the small supplies. The population weighted average fecal contamination incidence rate in the Nordic region is eleven times higher in the smaller supplies than in the large ones, 0.76% and 0.07%, respectively. Registered waterborne disease outbreaks were also more frequent in the small supplies than in the large ones. Copyright © 2017 Elsevier GmbH. All rights reserved.

  12. Dynamic lifetimes of cagelike water clusters immersed in liquid water and their implications for hydrate nucleation studies

    Energy Technology Data Exchange (ETDEWEB)

    Guo, G.J.; Zhang, Y.G.; Li, M.; Wu, C.H. [Chinese Academy of Sciences, Inst. of Geology and Geophysics, Beijing (China). Key Laboratory of the Study of Earth' s Deep Interior

    2008-07-01

    In hydrate research fields, the hydrate nucleation mechanism still remains as an unsolved question. The static lifetimes of cagelike water clusters (CLWC) immersed in bulk liquid water have recently been measured by performing molecular dynamics simulations in the methane-water system, during which the member-water molecules of CLWCs are not allowed to exchange with their surrounding water molecules. This paper presented a study that measured the dynamic lifetimes of CLWCs permitting such water exchanges. The study involved re-analysis of previous simulation data that were used to study the effect of methane adsorption on the static lifetimes of a dodecahedral water cluster (DWC). The dynamic lifetimes of the DWC were calculated. The results of lifetime measurements of DWC in different systems were provided. The implications of this study for hydrate nucleation were also discussed. It was found that the dynamic lifetimes of CLWCs were not less than the static lifetimes previously obtained, and their ratio increased with the lifetime values. The results strengthened that CLWCs are metastable structures in liquid water and the occurrence probability of long-lived CLWCs will increase if one uses the dynamic lifetimes instead of the static lifetimes. 13 refs., 1 tab., 3 figs.

  13. Quantification of Protozoa and Viruses from Small Water Volumes

    Directory of Open Access Journals (Sweden)

    J. Alfredo Bonilla

    2015-06-01

    Full Text Available Large sample volumes are traditionally required for the analysis of waterborne pathogens. The need for large volumes greatly limits the number of samples that can be processed. The aims of this study were to compare extraction and detection procedures for quantifying protozoan parasites and viruses from small volumes of marine water. The intent was to evaluate a logistically simpler method of sample collection and processing that would facilitate direct pathogen measures as part of routine monitoring programs. Samples were collected simultaneously using a bilayer device with protozoa capture by size (top filter and viruses capture by charge (bottom filter. Protozoan detection technologies utilized for recovery of Cryptosporidium spp. and Giardia spp. were qPCR and the more traditional immunomagnetic separation—IFA-microscopy, while virus (poliovirus detection was based upon qPCR versus plaque assay. Filters were eluted using reagents consistent with the downstream detection technologies. Results showed higher mean recoveries using traditional detection methods over qPCR for Cryptosporidium (91% vs. 45% and poliovirus (67% vs. 55% whereas for Giardia the qPCR-based methods were characterized by higher mean recoveries (41% vs. 28%. Overall mean recoveries are considered high for all detection technologies. Results suggest that simultaneous filtration may be suitable for isolating different classes of pathogens from small marine water volumes. More research is needed to evaluate the suitability of this method for detecting pathogens at low ambient concentration levels.

  14. A DFT study of the stability of SIAs and small SIA clusters in the vicinity of solute atoms in Fe

    Science.gov (United States)

    Becquart, C. S.; Ngayam Happy, R.; Olsson, P.; Domain, C.

    2018-03-01

    The energetics, defect volume and magnetic properties of single SIAs and small SIA clusters up to size 6 have been calculated by DFT for different configurations like the parallel 〈110〉 dumbbell, the non parallel 〈110〉 dumbbell and the C15 structure. The most stable configurations of each type have been further analyzed to determine the influence on their stability of various solute atoms (Ti, V, Cr, Mn, Co, Ni, Cu, Mo, W, Pd, Al, Si, P), relevant for steels used under irradiation. The results show that the presence of solute atoms does not change the relative stability order among SIA clusters. The small SIA clusters investigated can bind to both undersized and oversized solutes. Several descriptors have been considered to derive interesting trends from results. It appears that the local atomic volume available for the solute is the main physical quantity governing the binding energy evolution, whatever the solute type (undersized or oversized) and the cluster configuration (size and type).

  15. A full-configuration-interaction nuclear orbital approach and application for small doped He clusters

    Energy Technology Data Exchange (ETDEWEB)

    Lara-Castells, M. P. de, E-mail: delara@iff.csic.es; Aguirre, N. F., E-mail: delara@iff.csic.es; Delgado-Barrio, G., E-mail: delara@iff.csic.es; Villarreal, P., E-mail: delara@iff.csic.es [Instituto de Física Fundamental (CSIC), Serrano 123, 28006 Madrid (Spain); Mitrushchenkov, A. O. [Université Paris-Est, Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Vallée (France)

    2015-01-22

    An efficient full-configuration-interaction 'nuclear orbital' treatment was developed as a benchmark quantum-chemistry-like method to calculate, ground and excited, fermionic 'solvent' wave-functions and applied to {sup 3}He{sub N} clusters with atomic or molecular impurities [J. Chem. Phys. (Communication) 125, 221101 (2006)]. The main difficulty in handling doped {sup 3}He{sub N} clusters lies in the Fermi-Dirac nuclear statistics, the wide amplitudes of the He-dopant and He-He motions, and the hard-core He-He interaction at short distances. This paper overviews the theoretical approach and its recent applications to energetic, structural and spectroscopic aspects of different dopant-{sup 3}He{sub N} clusters. Preliminary results by using the latest version of the FCI-NO computational implementation, to bosonic Cl{sub 2}(X)-({sup 4}He){sub N} clusters, are also shown.

  16. Size-dependent valence change in small Pr, Nd, and Sm clusters isolated in solid Ar

    International Nuclear Information System (INIS)

    Luebcke, M.; Sonntag, B.; Niemann, W.; Rabe, P.

    1986-01-01

    The L/sub III/ absorption thresholds of Pr, Nd, and Sm clusters isolated in solid Ar are marked by prominent white lines. The lines ascribed to divalent and trivalent rare-earth metals are well separated in energy. From the relative intensities of these lines an average valence of the rare-earth atoms in the cluster has been determined. For dimers and trimers the average valence is close to 2, the value for free atoms. For clusters consisting of more than 20 atoms the average valence approaches 3, the value for bulk metals. In between the valence changes abruptly, indicating the existence of a critical cluster size of approximately 5 atoms for Pr and Nd and of 13 atoms for Sm

  17. Barriers to energy efficiency in small industry clusters: Multi-criteria-based prioritization using the analytic hierarchy process

    International Nuclear Information System (INIS)

    Nagesha, N.; Balachandra, P.

    2006-01-01

    The small scale industry (SSI) is an important component of Indian economy and a majority of SSI units tend to exist in geographical clusters. Energy efficiency is crucial for the survival and growth of energy intensive SSI clusters, not only to improve their competitiveness through cost reduction but also to minimize adverse environmental impacts. However, this is easier said than done due to the presence of a variety of barriers. The identification of relevant barriers and their appropriate prioritization in such clusters is a prerequisite to effectively tackle them. This paper identifies relevant barriers to energy efficiency and their dimensions in SSI clusters. Further, the barriers are prioritized based on the perceptions and experiences of entrepreneurs, the main stakeholders of SSIs, using the analytic hierarchy process (AHP). The field data from two energy intensive clusters of foundry and brick and tile in Karnataka (a state in India) reveal that the prioritization remained the same despite differences in the relative weights of barrier groups. The financial and economic barrier (FEB) and behavioural and personal barrier (BPB) have emerged as the top two impediments to energy efficiency improvements

  18. Dual effects of water vapor on ceria-supported gold clusters.

    Science.gov (United States)

    Li, Zhimin; Li, Weili; Abroshan, Hadi; Ge, Qingjie; Li, Gao; Jin, Rongchao

    2018-04-05

    Atomically precise nanocatalysts are currently being intensely pursued in catalysis research. Such nanocatalysts can serve as model catalysts for gaining fundamental insights into catalytic processes. In this work we report a discovery that water vapor provokes the mild removal of surface long-chain ligands on 25-atom Au25(SC12H25)18 nanoclusters in a controlled manner. Using the resultant Au25(SC12H25)18-x/CeO2 catalyst and CO oxidation as a probe reaction, we found that the catalytic activity of cluster/CeO2 is enhanced from nearly zero conversion of CO (in the absence of water) to 96.2% (in the presence of 2.3 vol% H2O) at the same temperature (100 °C). The cluster catalysts exhibit high stability during the CO oxidation process under moisture conditions (up to 20 vol% water vapor). Water vapor plays a dual role in gold cluster-catalyzed CO oxidation. FT-IR and XPS analyses in combination with density functional theory (DFT) simulations suggest that the "-SC12H25" ligands are easier to be removed under a water vapor atmosphere, thus generating highly active sites. Moreover, the O22- peroxide species constitutes the active oxygen species in CO oxidation, evidenced by Raman spectroscopy analysis and isotope experiments on the CeO2 and cluster/CeO2. The results also indicate the perimeter sites of the interface of Au25(SC12H25)18-x/CeO2 to be active sites for catalytic CO oxidation. The controlled exposure of active sites under mild conditions is of critical importance for the utilization of clusters in catalysis.

  19. SDN‐Based Hierarchical Agglomerative Clustering Algorithm for Interference Mitigation in Ultra‐Dense Small Cell Networks

    Directory of Open Access Journals (Sweden)

    Guang Yang

    2018-04-01

    Full Text Available Ultra‐dense small cell networks (UD‐SCNs have been identified as a promising scheme for next‐generation wireless networks capable of meeting the ever‐increasing demand for higher transmission rates and better quality of service. However, UD‐SCNs will inevitably suffer from severe interference among the small cell base stations, which will lower their spectral efficiency. In this paper, we propose a software‐defined networking (SDN‐based hierarchical agglomerative clustering (SDN‐HAC framework, which leverages SDN to centrally control all sub‐channels in the network, and decides on cluster merging using a similarity criterion based on a suitability function. We evaluate the proposed algorithm through simulation. The obtained results show that the proposed algorithm performs well and improves system payoff by 18.19% and 436.34% when compared with the traditional network architecture algorithms and non‐cooperative scenarios, respectively.

  20. Transport, dissociation and rotation of small self-interstitial atom clusters in tungsten

    International Nuclear Information System (INIS)

    Zhou, W.H.; Zhang, C.G.; Li, Y.G.; Zeng, Z.

    2014-01-01

    Numerical calculations have been performed to study the thermal motion of self-interstitial atom (SIA) clusters in tungsten (W). Molecular dynamics simulations show that SIA clusters exhibit a fast one-dimensional (1D) motion along the close packed 〈1 1 1〉 direction accompanied by a significant mass transport in this direction. A low frequency vibration mode is identified and considered to assist the motion of SIAs. The migration energy of SIA clusters are weakly dependent on their size in the average value of 0.019 eV, which is due to the strong interaction between SIAs revealed by calculating the potential energy curve of artificially moving the SIAs along 〈1 1 1〉 direction as well as nudged elastic band (NEB) method. The rotation process of SIA cluster is studied by activation–relaxation technique and the results show that SIA cluster presents complex rotation process. Our results on the motion SIA cluster may provide updated understanding on the performance decay of materials related to SIA defects

  1. Clustering analysis of water distribution systems: identifying critical components and community impacts.

    Science.gov (United States)

    Diao, K; Farmani, R; Fu, G; Astaraie-Imani, M; Ward, S; Butler, D

    2014-01-01

    Large water distribution systems (WDSs) are networks with both topological and behavioural complexity. Thereby, it is usually difficult to identify the key features of the properties of the system, and subsequently all the critical components within the system for a given purpose of design or control. One way is, however, to more explicitly visualize the network structure and interactions between components by dividing a WDS into a number of clusters (subsystems). Accordingly, this paper introduces a clustering strategy that decomposes WDSs into clusters with stronger internal connections than external connections. The detected cluster layout is very similar to the community structure of the served urban area. As WDSs may expand along with urban development in a community-by-community manner, the correspondingly formed distribution clusters may reveal some crucial configurations of WDSs. For verification, the method is applied to identify all the critical links during firefighting for the vulnerability analysis of a real-world WDS. Moreover, both the most critical pipes and clusters are addressed, given the consequences of pipe failure. Compared with the enumeration method, the method used in this study identifies the same group of the most critical components, and provides similar criticality prioritizations of them in a more computationally efficient time.

  2. REMOVING BIOMASS FROM WATER PONDS AND SMALL WATER RESERVOIRS BY USING NON-WOVEN FILTERS

    Directory of Open Access Journals (Sweden)

    Jakub Nieć

    2015-10-01

    Full Text Available Small water bodies, for example garden ponds, play many functions in the environment, including biocenotic, hydrological, climatic, sozological, landfill-creative, and aesthetic. Due to their small size, these reservoirs are sensitive to external and internal factors, they are also a common natural contaminants receivers. Nonwoven filters have been investigated for several years as a useful device for treatment of domestic wastewater pre-treated in a septic tank. The aim of this study was to verify the possibility of using this type of filters for water originating from small water body purification. The effectiveness of filters were tested on the water originating from the garden pond, contained high levels of nutrients and intensive algal bloom. Research was carried out on three filters (each filter consisted of four geotextile TS 20 layers. Basic water quality indicators: total suspended solids, turbidity, COD and BOD5, temperature, pH and dissolved oxygen were measured. The research results can be considered as satisfactory in terms of mechanical treatment (removal of turbidity and total suspended solids. An important positive effect of the filters was the oxygenation of the treated water, which is especially important for fish.

  3. OGLE Collection of Star Clusters. New Objects in the Magellanic Bridge and the Outskirts of the Small Magellanic Cloud

    OpenAIRE

    Sitek, M.; Szymański, M. K.; Udalski, A.; Skowron, D. M.; Kostrzewa-Rutkowska, Z.; Skowron, J.; Karczmarek, P.; Cieślar, M.; Wyrzykowski, Ł.; Kozłowski, S.; Pietrukowicz, P.; Soszyński, I.; Mróz, P.; Pawlak, M.; Poleski, R.

    2018-01-01

    The Magellanic System (MS) encompasses the nearest neighbors of the Milky Way, the Large (LMC) and Small (SMC) Magellanic Clouds, and the Magellanic Bridge (MBR). This system contains a diverse sample of star clusters. Their parameters, such as the spatial distribution, chemical composition and age distribution yield important information about the formation scenario of the whole Magellanic System. Using deep photometric maps compiled in the fourth phase of the Optical Gravitational Lensing E...

  4. Revealing isomerism in sodium-water clusters: Photoionization spectra of Na(H2O)n (n = 2-90).

    Science.gov (United States)

    Dierking, Christoph W; Zurheide, Florian; Zeuch, Thomas; Med, Jakub; Parez, Stanislav; Slavíček, Petr

    2017-06-28

    Soft ionization of sodium tagged polar clusters is increasingly used as a powerful technique for sizing and characterization of small aerosols with possible application, e.g., in atmospheric chemistry or combustion science. Understanding the structure and photoionization of the sodium doped clusters is critical for such applications. In this work, we report on measurements of photoionization spectra for sodium doped water clusters containing 2-90 water molecules. While most of the previous studies focused on the ionization threshold of the Na(H 2 O) n clusters, we provide for the first time full photoionization spectra, including the high-energy region, which are used as reference for a comparison with theory. As reported in previous work, we have seen an initial drop of the appearance ionization energy with cluster size to values of about 3.2 eV for nphotoionization spectrum. Simulations at elevated temperatures show an increased abundance of isomers with low ionization energies, an entropic effect enabling size selective infrared action spectroscopy, based on near threshold photoionization of Na(H 2 O) n clusters. In addition, simulations of the sodium pick-up process were carried out to study the gradual formation of the hydrated electron which is the basis of the sodium-tagging sizing.

  5. Assessing rural small community water supply in Limpopo, South Africa: water service benchmarks and reliability.

    Science.gov (United States)

    Majuru, Batsirai; Jagals, Paul; Hunter, Paul R

    2012-10-01

    Although a number of studies have reported on water supply improvements, few have simultaneously taken into account the reliability of the water services. The study aimed to assess whether upgrading water supply systems in small rural communities improved access, availability and potability of water by assessing the water services against selected benchmarks from the World Health Organisation and South African Department of Water Affairs, and to determine the impact of unreliability on the services. These benchmarks were applied in three rural communities in Limpopo, South Africa where rudimentary water supply services were being upgraded to basic services. Data were collected through structured interviews, observations and measurement, and multi-level linear regression models were used to assess the impact of water service upgrades on key outcome measures of distance to source, daily per capita water quantity and Escherichia coli count. When the basic system was operational, 72% of households met the minimum benchmarks for distance and water quantity, but only 8% met both enhanced benchmarks. During non-operational periods of the basic service, daily per capita water consumption decreased by 5.19l (pwater sources were 639 m further (p ≤ 0.001, 95% CI 560-718). Although both rudimentary and basic systems delivered water that met potability criteria at the sources, the quality of stored water sampled in the home was still unacceptable throughout the various service levels. These results show that basic water services can make substantial improvements to water access, availability, potability, but only if such services are reliable. Copyright © 2012 Elsevier B.V. All rights reserved.

  6. Small scale lithium-lead/water-interaction studies

    International Nuclear Information System (INIS)

    Kranert, O.; Kottowski, H.

    1991-01-01

    One current concept in fusion blanket design is to utilize water as the coolant and liquid lithium-lead as the breeding/neutron multiplier material. Considering the complex design of the blanket module, it is likely that a water leakage into the liquid alloy may occur due to a tube rupture provoking an intolerable pressure increase in the blanket module. The pressure increase is caused by the combined chemical and thermohydraulic reaction of lithium-lead with water. Experiments which simulate such a transient event are necessary to obtain information which is important for the blanket module design. The interaction has been investigated by conducting small-scale experiments at various injection pressures, alloy- and coolant temperatures. Besides using eutectic Li 17 Pb 83 , Li 7 Pb 2 , lithium and lead have been used. Among other results, the experiments indicate increasing chemical reaction with increasing lithium concentration. At the same time, the chemical reaction inhibits violent thermohydaulic reactions due to the attenuating effect of the hydrogen produced. The preliminary epxerimental results from Li 17 Pb 83 and Li 7 Pb 2 reveal that the pressure- and temperature transients caused by the chemical and thermohydraulic reactions lie within technically manageable limits. (orig.)

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

    Energy Technology Data Exchange (ETDEWEB)

    Yoo, Soohaeng; Xantheas, Sotiris S.

    2017-06-08

    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 are 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.

  8. Energetics and dynamics of the neutralization of clustered ions in ammonia and water vapour

    International Nuclear Information System (INIS)

    Sennhauser, E.S.; Armstrong, D.A.

    1978-01-01

    The energetics and dynamics of neutralization reactions of clustered ions in ammonia and water vapour have been analysed. Neutralization rate coefficients were calculated for the ions in ammonia and for H + .(H 2 O)sub(n) combining with various clustered anions in water vapour up to densities of 4 x 10 19 molecule cm -3 at 390 K. In the case of ammonia, calculations were also performed at 298 K. For all systems, fractional contributions of the neutralization coefficients for specific cluster sizes to the overall coefficient αsub(eff) were evaluated. The computed value of αsub(eff) for NH 3 was in reasonable agreement with experimental data in the [NH 3 ] range 0.3 to 4 x 10 19 molecule cm -3 , and general trends stemming from the effects of increasing ion mass were pointed out. Calculations of energies of individual cluster sizes indicate possible neutralization reaction mechanisms. With some exception, proton transfer is the only possible path and no H atoms should be formed. This is in general agreement with literature results for water vapour at approximately 390 K and with [H 2 O] >= 2 x 10 x 10 19 molecule cm -3 . (author)

  9. Regional Innovation Clusters

    Data.gov (United States)

    Small Business Administration — The Regional Innovation Clusters serve a diverse group of sectors and geographies. Three of the initial pilot clusters, termed Advanced Defense Technology clusters,...

  10. Multiobjective optimization of cluster-scale urban water systems investigating alternative water sources and level of decentralization

    Science.gov (United States)

    Newman, J. P.; Dandy, G. C.; Maier, H. R.

    2014-10-01

    In many regions, conventional water supplies are unable to meet projected consumer demand. Consequently, interest has arisen in integrated urban water systems, which involve the reclamation or harvesting of alternative, localized water sources. However, this makes the planning and design of water infrastructure more difficult, as multiple objectives need to be considered, water sources need to be selected from a number of alternatives, and end uses of these sources need to be specified. In addition, the scale at which each treatment, collection, and distribution network should operate needs to be investigated. In order to deal with this complexity, a framework for planning and designing water infrastructure taking into account integrated urban water management principles is presented in this paper and applied to a rural greenfield development. Various options for water supply, and the scale at which they operate were investigated in order to determine the life-cycle trade-offs between water savings, cost, and GHG emissions as calculated from models calibrated using Australian data. The decision space includes the choice of water sources, storage tanks, treatment facilities, and pipes for water conveyance. For each water system analyzed, infrastructure components were sized using multiobjective genetic algorithms. The results indicate that local water sources are competitive in terms of cost and GHG emissions, and can reduce demand on the potable system by as much as 54%. Economies of scale in treatment dominated the diseconomies of scale in collection and distribution of water. Therefore, water systems that connect large clusters of households tend to be more cost efficient and have lower GHG emissions. In addition, water systems that recycle wastewater tended to perform better than systems that captured roof-runoff. Through these results, the framework was shown to be effective at identifying near optimal trade-offs between competing objectives, thereby enabling

  11. CO near the Pleiades: encounter of a star cluster with a small molecular cloud

    International Nuclear Information System (INIS)

    Bally, J.; White, R.E.

    1986-01-01

    Although there is a large amount of interstellar matter near the Pleiades star cluster, the observed dust and gas is not a remnant of the placental molecular cloud from which the star cluster was formed. Carbon monoxide (CO) associated with the visible reflection nebulae was discovered by Cohen (1975). Its radial velocity differs from that of the cluster by many times the cluster escape velocity, which implies that the cloud-cluster association is the result of a chance encounter. This circumstance and the proximity of the Pleiades to the sun creates an unique opportunity for study of interstellar processes at high spatial resolution. To study the molecular component of the gas, a 1.7 square degree field was mapped with the ATandT Bell Laboratories 7-meter antenna (1.7' beam) on a 1' grid in the J=1.0 C(12)O line, obtaining over 6000 spectra with 50 kHz resolution. The cloud core was mapped in the J=1-0 line of C(13)O. Further observations include an unsuccessful search for CS (J=2-1) at ATandT BL, and some C(12)O J=2-1 spectra obtained at the Millimeter Wave Observatory of the University of Texas

  12. CO near the Pleiades: Encounter of a star cluster with a small molecular cloud

    Science.gov (United States)

    Bally, J.; White, R. E.

    1986-01-01

    Although there is a large amount of interstellar matter near the Pleiades star cluster, the observed dust and gas is not a remnant of the placental molecular cloud from which the star cluster was formed. Carbon monoxide (CO) associated with the visible reflection nebulae was discovered by Cohen (1975). Its radial velocity differs from that of the cluster by many times the cluster escape velocity, which implies that the cloud-cluster association is the result of a chance encounter. This circumstance and the proximity of the Pleiades to the sun creates an unique opportunity for study of interstellar processes at high spatial resolution. To study the molecular component of the gas, a 1.7 square degree field was mapped with the AT&T Bell Laboratories 7-meter antenna (1.7' beam) on a 1' grid in the J=1.0 C(12)O line, obtaining over 6,000 spectra with 50 kHz resolution. The cloud core was mapped in the J=1-0 line of C(13)O. Further observations include an unsuccessful search for CS (J=2-1) at AT&T BL, and some C(12)O J=2-1 spectra obtained at the Millimeter Wave Observatory of the University of Texas.

  13. Dynamics of water clusters confined in proteins: a molecular dynamics simulation study of interfacial waters in a dimeric hemoglobin.

    Science.gov (United States)

    Gnanasekaran, Ramachandran; Xu, Yao; Leitner, David M

    2010-12-23

    Water confined in proteins exhibits dynamics distinct from the dynamics of water in the bulk or near the surface of a biomolecule. We examine the water dynamics at the interface of the two globules of the homodimeric hemoglobin from Scapharca inaequivalvis (HbI) by molecular dynamics (MD) simulations, with focus on water-protein hydrogen bond lifetimes and rotational anisotropy of the interfacial waters. We find that relaxation of the waters at the interface of both deoxy- and oxy-HbI, which contain a cluster of 17 and 11 interfacial waters, respectively, is well described by stretched exponentials with exponents from 0.1 to 0.6 and relaxation times of tens to thousands of picoseconds. The interfacial water molecules of oxy-HbI exhibit slower rotational relaxation and hydrogen bond rearrangement than those of deoxy-HbI, consistent with an allosteric transition from unliganded to liganded conformers involving the expulsion of several water molecules from the interface. Though the interfacial waters are translationally and rotationally static on the picosecond time scale, they contribute to fast communication between the globules via vibrations. We find that the interfacial waters enhance vibrational energy transport across the interface by ≈10%.

  14. Smart solar tanks for small solar domestic hot water systems

    DEFF Research Database (Denmark)

    Furbo, Simon; Andersen, Elsa; Knudsen, Søren

    2005-01-01

    Investigation of small SDHW systems based on smart solar tanks are presented. The domestic water in a smart solar tank can be heated both by solar collectors and by means of an auxiliary energy supply system. The auxiliary energy supply system – in this study electric heating elements – heats up...... systems, based on differently designed smart solar tanks and a traditional SDHW system were investigated by means of laboratory experiments and theoretical calculations. The investigations showed that the yearly thermal performance of SDHW systems with smart solar tanks is 5-35% higher than the thermal...... performance of traditional SDHW systems. Estimates indicate that the performance/cost ratio can be improved by up to 25% by using a smart solar tank instead of a traditional tank when the backup energy system is electric heating elements. Further, smart solar tanks are suitable for unknown, variable, large...

  15. Cluster analysis and quality assessment of logged water at an irrigation project, eastern Saudi Arabia.

    Science.gov (United States)

    Hussain, Mahbub; Ahmed, Syed Munaf; Abderrahman, Walid

    2008-01-01

    A multivariate statistical technique, cluster analysis, was used to assess the logged surface water quality at an irrigation project at Al-Fadhley, Eastern Province, Saudi Arabia. The principal idea behind using the technique was to utilize all available hydrochemical variables in the quality assessment including trace elements and other ions which are not considered in conventional techniques for water quality assessments like Stiff and Piper diagrams. Furthermore, the area belongs to an irrigation project where water contamination associated with the use of fertilizers, insecticides and pesticides is expected. This quality assessment study was carried out on a total of 34 surface/logged water samples. To gain a greater insight in terms of the seasonal variation of water quality, 17 samples were collected from both summer and winter seasons. The collected samples were analyzed for a total of 23 water quality parameters including pH, TDS, conductivity, alkalinity, sulfate, chloride, bicarbonate, nitrate, phosphate, bromide, fluoride, calcium, magnesium, sodium, potassium, arsenic, boron, copper, cobalt, iron, lithium, manganese, molybdenum, nickel, selenium, mercury and zinc. Cluster analysis in both Q and R modes was used. Q-mode analysis resulted in three distinct water types for both the summer and winter seasons. Q-mode analysis also showed the spatial as well as temporal variation in water quality. R-mode cluster analysis led to the conclusion that there are two major sources of contamination for the surface/shallow groundwater in the area: fertilizers, micronutrients, pesticides, and insecticides used in agricultural activities, and non-point natural sources.

  16. Influence of Cr doping on the stability and structure of small cobalt oxide clusters

    Energy Technology Data Exchange (ETDEWEB)

    Tung, Nguyen Thanh; Lievens, Peter; Janssens, Ewald, E-mail: ewald.janssens@fys.kuleuven.be [Laboratory of Solid-State Physics and Magnetism, KU Leuven, B-3001 Leuven (Belgium); Tam, Nguyen Minh; Nguyen, Minh Tho [Department of Chemistry, KU Leuven, B-3001 Leuven (Belgium)

    2014-07-28

    The stability of mass-selected pure cobalt oxide and chromium doped cobalt oxide cluster cations, Co{sub n}O{sub m}{sup +} and Co{sub n−1}CrO{sub m}{sup +} (n = 2, 3; m = 2–6 and n = 4; m = 3–8), has been investigated using photodissociation mass spectrometry. Oxygen-rich Co{sub n}O{sub m}{sup +} clusters (m ⩾ n + 1 for n = 2, 4 and m ⩾ n + 2 for n = 3) prefer to photodissociate via the loss of an oxygen molecule, whereas oxygen poorer clusters favor the evaporation of oxygen atoms. Substituting a single Co atom by a single Cr atom alters the dissociation behavior. All investigated Co{sub n−1}CrO{sub m}{sup +} clusters, except CoCrO{sub 2}{sup +} and CoCrO{sub 3}{sup +}, prefer to decay by eliminating a neutral oxygen molecule. Co{sub 2}O{sub 2}{sup +}, Co{sub 4}O{sub 3}{sup +}, Co{sub 4}O{sub 4}{sup +}, and CoCrO{sub 2}{sup +} are found to be relatively difficult to dissociate and appear as fragmentation product of several larger clusters, suggesting that they are particularly stable. The geometric structures of pure and Cr doped cobalt oxide species are studied using density functional theory calculations. Dissociation energies for different evaporation channels are calculated and compared with the experimental observations. The influence of the dopant atom on the structure and the stability of the clusters is discussed.

  17. Simulation of water flows in multiple columns with small outlets

    International Nuclear Information System (INIS)

    Suh, Yong Kweon; Li, Zi Lu; Jeong, Jong Hyun; Lee, Jun Hee

    2006-01-01

    High-pressure die casting such as thixocasting and rheocasting is an effective process in the manufacturing automotive parts. Following the recent trend in the automotive manufacturing technologies, the product design subject to the die casting becomes more and more complex. Simultaneously the injection speed is also designed to be very high to establish a short cycle-time. Thus, the requirement of the die design becomes more demanding than ever before. In some cases the product's shape can have multiple slender manifolds. In such cases, design of the inlet and outlet parts of the die is very important in the whole manufacturing process. The main issues required for the qualified products are to attain gentle and uniform flow of the molten liquid within the passages of the die. To satisfy such issues, the inlet cylinder ('bed cylinder' in this paper) must be as large as possible and simultaneously the outlet opening at the end of each passage must be as small as possible. However these in turn obviously bring additional manufacturing costs caused by re-melting of the bed cylinder and increased power due to the small outlet-openings. The purpose of this paper is to develop effective simulation methods of calculation for fluid flows in multiple columns, which mimic the actual complex design, and to get some useful information which can give some contributions to the die-casting industry. We have used a commercial code CFX in the numerical simulation. The primary parameter involved is the size of the bed cylinder. We will show how the very small opening of the outlet can be treated with the aid of the porous model provided in the code. To check the validity of the numerical results we have also conducted a simple experiment by using water

  18. Modeling and clustering water demand patterns from real-world smart meter data

    Directory of Open Access Journals (Sweden)

    N. Cheifetz

    2017-08-01

    Full Text Available Nowadays, drinking water utilities need an acute comprehension of the water demand on their distribution network, in order to efficiently operate the optimization of resources, manage billing and propose new customer services. With the emergence of smart grids, based on automated meter reading (AMR, a better understanding of the consumption modes is now accessible for smart cities with more granularities. In this context, this paper evaluates a novel methodology for identifying relevant usage profiles from the water consumption data produced by smart meters. The methodology is fully data-driven using the consumption time series which are seen as functions or curves observed with an hourly time step. First, a Fourier-based additive time series decomposition model is introduced to extract seasonal patterns from time series. These patterns are intended to represent the customer habits in terms of water consumption. Two functional clustering approaches are then used to classify the extracted seasonal patterns: the functional version of K-means, and the Fourier REgression Mixture (FReMix model. The K-means approach produces a hard segmentation and K representative prototypes. On the other hand, the FReMix is a generative model and also produces K profiles as well as a soft segmentation based on the posterior probabilities. The proposed approach is applied to a smart grid deployed on the largest water distribution network (WDN in France. The two clustering strategies are evaluated and compared. Finally, a realistic interpretation of the consumption habits is given for each cluster. The extensive experiments and the qualitative interpretation of the resulting clusters allow one to highlight the effectiveness of the proposed methodology.

  19. Modeling and clustering water demand patterns from real-world smart meter data

    Science.gov (United States)

    Cheifetz, Nicolas; Noumir, Zineb; Samé, Allou; Sandraz, Anne-Claire; Féliers, Cédric; Heim, Véronique

    2017-08-01

    Nowadays, drinking water utilities need an acute comprehension of the water demand on their distribution network, in order to efficiently operate the optimization of resources, manage billing and propose new customer services. With the emergence of smart grids, based on automated meter reading (AMR), a better understanding of the consumption modes is now accessible for smart cities with more granularities. In this context, this paper evaluates a novel methodology for identifying relevant usage profiles from the water consumption data produced by smart meters. The methodology is fully data-driven using the consumption time series which are seen as functions or curves observed with an hourly time step. First, a Fourier-based additive time series decomposition model is introduced to extract seasonal patterns from time series. These patterns are intended to represent the customer habits in terms of water consumption. Two functional clustering approaches are then used to classify the extracted seasonal patterns: the functional version of K-means, and the Fourier REgression Mixture (FReMix) model. The K-means approach produces a hard segmentation and K representative prototypes. On the other hand, the FReMix is a generative model and also produces K profiles as well as a soft segmentation based on the posterior probabilities. The proposed approach is applied to a smart grid deployed on the largest water distribution network (WDN) in France. The two clustering strategies are evaluated and compared. Finally, a realistic interpretation of the consumption habits is given for each cluster. The extensive experiments and the qualitative interpretation of the resulting clusters allow one to highlight the effectiveness of the proposed methodology.

  20. Small drinking water systems under spatiotemporal water quality variability: a risk-based performance benchmarking framework.

    Science.gov (United States)

    Bereskie, Ty; Haider, Husnain; Rodriguez, Manuel J; Sadiq, Rehan

    2017-08-23

    Traditional approaches for benchmarking drinking water systems are binary, based solely on the compliance and/or non-compliance of one or more water quality performance indicators against defined regulatory guidelines/standards. The consequence of water quality failure is dependent on location within a water supply system as well as time of the year (i.e., season) with varying levels of water consumption. Conventional approaches used for water quality comparison purposes fail to incorporate spatiotemporal variability and degrees of compliance and/or non-compliance. This can lead to misleading or inaccurate performance assessment data used in the performance benchmarking process. In this research, a hierarchical risk-based water quality performance benchmarking framework is proposed to evaluate small drinking water systems (SDWSs) through cross-comparison amongst similar systems. The proposed framework (R WQI framework) is designed to quantify consequence associated with seasonal and location-specific water quality issues in a given drinking water supply system to facilitate more efficient decision-making for SDWSs striving for continuous performance improvement. Fuzzy rule-based modelling is used to address imprecision associated with measuring performance based on singular water quality guidelines/standards and the uncertainties present in SDWS operations and monitoring. This proposed R WQI framework has been demonstrated using data collected from 16 SDWSs in Newfoundland and Labrador and Quebec, Canada, and compared to the Canadian Council of Ministers of the Environment WQI, a traditional, guidelines/standard-based approach. The study found that the R WQI framework provides an in-depth state of water quality and benchmarks SDWSs more rationally based on the frequency of occurrence and consequence of failure events.

  1. Infrared spectroscopy of water clusters isolated in methane matrices: Effects of isotope substitution and annealing

    International Nuclear Information System (INIS)

    Yamakawa, Koichiro; Ehara, Namika; Ozawa, Nozomi; Arakawa, Ichiro

    2016-01-01

    Using infrared-active solvents of CH_4 and CD_4 for matrix isolation, we measured infrared spectra of H_2O and D_2O clusters at 7 K. The solute-concentration dependence of the spectrum of H_2O clusters in a CH_4 matrix was investigated and was used for the peak assignment. Annealing procedures were found to promote the size growth of water clusters in methane matrices for all the combinations of (H_2O, CH_4), (H_2O, CD_4), (D_2O, CH_4), and (D_2O, CD_4). We also monitored the ν_3 absorption due to methane to find the annealing-induced structural change only of solid CH_4. The matrix effects on the vibrations of the clusters are discussed on the basis of “T_c plots”, where their frequencies are plotted as a function of the square root of the matrix critical temperature, T_c. The obtained plots assure the validity of the assignment of the cluster peaks.

  2. How to build a small ferro-cement water tank: technical guide

    CSIR Research Space (South Africa)

    Sadzik, P

    1988-05-01

    Full Text Available This guide will assist on how to build a small water tank which can be used to store spring water, rainwater or water pumped from a stream or dam. Small water tanks can be constructed from many different materials such as corrugated iron, bricks...

  3. Professional cluster management by a small scientific team: challenges, solutions and perspectives

    International Nuclear Information System (INIS)

    Silva, Vitor V.A.; Santos, Andre A.C. dos; Cunha, Renan O.

    2017-01-01

    The specification, configuration and management of a professional computer cluster are specialized tasks usually hold by well trained teams, often full-time hired computer scientists. However, in many situations and for widely different reasons, these very specific technical tasks must be carried on by no other than the user itself. This is the situation at Centro de Desenvolvimento da Tecnologia Nuclear - and in many nuclear research and educational centres in developing countries - where the scientists are the users of the cluster but also the technical team responsible to keep the system running. This paper presents the process of planning and installing the whole operating system and scientific software of a professional cluster aimed to be used in the nuclear engineering eld from the point of view of its users. The drawbacks of lack of expertise and technical skills to manage such type of technology are opposed to the advantages of freedom to chose the solutions which best t to the problems to be solved. The details of selected methods or technologies chosen for addressing a specific matter are presented together with other possible options, offering a broader view of the whole process of cluster's configuration. Specificities of dealing with closed, restricted and open software, common in the nuclear engineering eld, are also put in perspective. The ideas and solutions presented in this paper can be a valuable reference to other research teams found in a similar situation: being scientists and its own technical staff at the same time. (author)

  4. Professional cluster management by a small scientific team: challenges, solutions and perspectives

    Energy Technology Data Exchange (ETDEWEB)

    Silva, Vitor V.A.; Santos, Andre A.C. dos; Cunha, Renan O., E-mail: vitors@cdtn.br, E-mail: aacs@cdtn.br, E-mail: roc@cdtn.br [Centro de Desenvolvimento da Tecnologia Nuclear (CDTN/CNEN-MG), Belo Horizonte, MG (Brazil)

    2017-11-01

    The specification, configuration and management of a professional computer cluster are specialized tasks usually hold by well trained teams, often full-time hired computer scientists. However, in many situations and for widely different reasons, these very specific technical tasks must be carried on by no other than the user itself. This is the situation at Centro de Desenvolvimento da Tecnologia Nuclear - and in many nuclear research and educational centres in developing countries - where the scientists are the users of the cluster but also the technical team responsible to keep the system running. This paper presents the process of planning and installing the whole operating system and scientific software of a professional cluster aimed to be used in the nuclear engineering eld from the point of view of its users. The drawbacks of lack of expertise and technical skills to manage such type of technology are opposed to the advantages of freedom to chose the solutions which best t to the problems to be solved. The details of selected methods or technologies chosen for addressing a specific matter are presented together with other possible options, offering a broader view of the whole process of cluster's configuration. Specificities of dealing with closed, restricted and open software, common in the nuclear engineering eld, are also put in perspective. The ideas and solutions presented in this paper can be a valuable reference to other research teams found in a similar situation: being scientists and its own technical staff at the same time. (author)

  5. Enhancing competitiveness of small and medium enterprises and entrepreneurs through forming of clusters

    Directory of Open Access Journals (Sweden)

    Mitrović Vladimir

    2014-01-01

    Full Text Available Clusters, as a form of self-organization of enterprises and associated institutions, help increase levels of competitiveness of its members by inspiring competition and cooperation. The question of increasing the popularity of clusters is especially important at the present moment when creators of economical politics are focused on finding the leading multinational companies, who's involvement on Serbia's market and starting of production, with a possibility to export it, would create opportunities to take over some of their suppliers by Serbia's SMEs. The analysis of selected European clusters has shown that joining of SMEs into clusters increases their productivity, competitiveness and export capability. Dynamic development of SMEs in Serbia will not be possible without intensified efforts in overcoming the main limitations and impediments, perhaps most importantly insufficient competitiveness and quality of products, poor organization on territorial and branch levels and prolonged amounting of unpaid bills. That is why the government has a defining role to play in creating a healthy competitive ambient, because of all the factors involved on the market, often non-economical factors, as well, and often many elements and institutions, and if the government does not take proper measures it'll create a bad business ambient in which SMEs can't use their full potential.

  6. Surface Collisions of Small Cluster Ions at Incident Energies 10-102 eV

    Czech Academy of Sciences Publication Activity Database

    Herman, Zdeněk

    2004-01-01

    Roč. 233, - (2004), s. 361-371 ISSN 1387-3806 R&D Projects: GA MŠk ME 561 Grant - others:XE(CZ) EURATOM-IPP.CR Institutional research plan: CEZ:AV0Z4040901 Keywords : surface collisions * cluster ions * unimolecular dissociation Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.235, year: 2004

  7. Detection of the YORP Effect for Small Asteroids in the Karin Cluster

    Science.gov (United States)

    Carruba, V.; Nesvorný, D.; Vokrouhlický, D.

    2016-06-01

    The Karin cluster is a young asteroid family thought to have formed only ≃ 5.75 Myr ago. The young age can be demonstrated by numerically integrating the orbits of Karin cluster members backward in time and showing the convergence of the perihelion and nodal longitudes (as well as other orbital elements). Previous work has pointed out that the convergence is not ideal if the backward integration only accounts for the gravitational perturbations from the solar system planets. It improves when the thermal radiation force known as the Yarkovsky effect is accounted for. This argument can be used to estimate the spin obliquities of the Karin cluster members. Here we take advantage of the fast growing membership of the Karin cluster and show that the obliquity distribution of diameter D≃ 1{--}2 km Karin asteroids is bimodal, as expected if the YORP effect acted to move obliquities toward extreme values (0° or 180°). The measured magnitude of the effect is consistent with the standard YORP model. The surface thermal conductivity is inferred to be 0.07-0.2 W m-1 K-1 (thermal inertia ≃ 300{--}500 J m-2 K-1 s{}-1/2). We find that the strength of the YORP effect is roughly ≃ 0.7 of the nominal strength obtained for a collection of random Gaussian spheroids. These results are consistent with a surface composed of rough, rocky regolith. The obliquity values predicted here for 480 members of the Karin cluster can be validated by the light-curve inversion method.

  8. Effect of Water Clustering on the Activity of Candida antarctica Lipase B in Organic Medium

    DEFF Research Database (Denmark)

    Banik, Sindrila Dutta; Nordblad, Mathias; Woodley, John M.

    2017-01-01

    The effect of initial water activity of MTBE (methyl tert-butyl ether) medium on CALB (Candida antarctica lipase B) catalyzed esterification reaction is investigated using experimental methods and classical molecular dynamics (MD) simulations. The experimental kinetic studies show that the initial...... reaction rate of CALB-catalyzed esterification reaction between butyric acid and ethanol decreases with increasing initial water activity of the medium. The highest rate of esterification is observed at the lowest water activity studied. MD simulations were performed to gain a molecular insight...... on the effect of initial water activity on the rate of CALB-catalyzed reaction. Our results show that hydration has an insignificant effect on the structure and flexibility of CALB. Rather, it appears that water molecules bind to certain regions ("hot spots") on the CALB surface and form clusters. The size...

  9. Alpha chymotrypsin coated clusters of Fe3O4 nanoparticles for biocatalysis in low water media

    Directory of Open Access Journals (Sweden)

    Mukherjee Joyeeta

    2012-11-01

    Full Text Available Abstract Background Enzymes in low water containing non aqueous media are useful for organic synthesis. For example, hydrolases in such media can be used for synthetic purposes. Initial work in this area was carried out with lyophilized powders of enzymes. These were found to have poor activity. Drying (removing bulk water by precipitation turned out to be a better approach. As enzymes in such media are heterogeneous catalysts, spreading these precipitates over a large surface gave even better results. In this context, nanoparticles with their better surface to volume ratio provide obvious advantage. Magnetic nanoparticles have an added advantage of easy separation after the reaction. Keeping this in view, alpha chymotrypsin solution in water was precipitated over a stirred population of Fe3O4 nanoparticles in n-propanol. This led to alpha chymotrypsin activity coated over clusters of Fe3O4 nanoparticles. These preparations were found to have quite high transesterification activity in low water containing n-octane. Results Precipitation of alpha chymotrypsin over a stirred suspension of Fe3O4 nanoparticles (3.6 nm diameter led to the formation of enzyme coated clusters of nanoparticles (ECCNs. These clusters were also magnetic and their hydrodynamic diameter ranged from 1.2- 2.6 microns (as measured by dynamic light scattering. Transmission electron microscopy (TEM, showed that these clusters had highly irregular shapes. Transesterification assay of various clusters in anhydrous n-octane led to optimization of concentration of nanoparticles in suspension during precipitation. Optimized design of enzyme coated magnetic clusters of nanoparticles (ECCN 3 showed the highest initial rate of 465 nmol min-1 mg-1protein which was about 9 times higher as compared to the simple precipitates with an initial rate of 52 nmol min-1 mg-1 protein. Circular Dichroism (CD(with a spinning cell accessory showed that secondary structure content of the alpha

  10. First evidence of a water-soluble plutonium(IV) hexanuclear cluster

    Energy Technology Data Exchange (ETDEWEB)

    Tamain, Christelle; Dumas, Thomas; Guillaumont, Dominique; Guilbaud, Philippe [CEA, Nuclear Energy Division, Marcoule, RadioChemistry and Processes Department, Bagnols sur Ceze (France); Hennig, Christoph [Helmholtz-Zentrum Dresden-Rossendorf, Institute of Resource Ecology, Dresden (Germany)

    2016-08-15

    The singular Pu{sup IV} hexanuclear cluster [Pu{sub 6}(OH){sub 4}O{sub 4}]{sup 12+} stabilized by 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid (DOTA) ligands was structurally characterized for the first time both in the solid state and in water solution by using X-ray diffraction and X-ray absorption and UV/Vis spectroscopy. The stability of this cluster in water and its high solubility over a large pH range are of upmost importance for plutonium environmental speciation with potential applications in a related migration model. (copyright 2016 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  11. Analysis of the Sodium-Water Reaction Phenomena by Small Water/Steam Leaks

    International Nuclear Information System (INIS)

    Jeong, J-Y; Kim, T-J; Kim, J-M; Kim, B-H; Park, N-C

    2006-01-01

    One of the important problems to be solved in the design and construction of a sodium cooled fast reactor is to confirm the safety and reliability of the steam generator which transfers the heat from the sodium to the water. Sodium-water reaction events may occur when material faults such as a pinhole or cracks occur in the heat transfer tube wall. When such a leak occurs, evaporating water or superheated steam enters through a small leak into the sodium. The surface of this steam jet reacts with the surrounding sodium. Due to turbulence, sodium and particles of the reaction products are drawn at a high velocity into the jet. Impingement of these particles on an adjacent tube is followed by a combined process of a corrosion and erosion which results in a local weakening of the affected tube. If there is no reliable detection available in time, wastage will ultimately result in an additional leak in the adjacent tube. Therefore, it is very significant to predict these phenomena quantitatively from the view of designing a steam generator and its leak detection systems. The objective of this study is a basic investigating of the sodium-water reaction phenomena by small water/steam leaks

  12. Simplification of Water Distribution Network Simulation by Topological Clustering – Investigation of its Potential Use in Copenhagen's Water Supply Monitoring and Contamination Contingency Plans

    DEFF Research Database (Denmark)

    Kirstein, Jonas Kjeld; Albrechtsen, Hans-Jørgen; Rygaard, Martin

    2014-01-01

    Topological clustering was investigated to simplify a complex water distribution network of Copenhagen, Denmark, into recogniz- able water movement patterns. This made it possible to assess the general transport of the water and to suggest strategic sampling locations. Through a topological...... the samples’ comparability over time, and locations, where samples represent the distributed and consumed water in the Nørrebro district....

  13. Which Density Functional Should Be Used to Describe Protonated Water Clusters?

    Science.gov (United States)

    Shi, Ruili; Huang, Xiaoming; Su, Yan; Lu, Hai-Gang; Li, Si-Dian; Tang, Lingli; Zhao, Jijun

    2017-04-27

    Protonated water cluster is one of the most important hydrogen-bond network systems. Finding an appropriate DFT method to study the properties of protonated water clusters can substantially improve the economy in computational resources without sacrificing the accuracy compared to high-level methods. Using high-level MP2 and CCSD(T) methods as well as experimental results as benchmark, we systematically examined the effect of seven exchange-correlation GGA functionals (with BLYP, B3LYP, X3LYP, PBE0, PBE1W, M05-2X, and B97-D parametrizations) in describing the geometric parameters, interaction energies, dipole moments, and vibrational properties of protonated water clusters H + (H 2 O) 2-9,12 . The overall performance of all these functionals is acceptable, and each of them has its advantage in certain aspects. X3LYP is the best to describe the interaction energies, and PBE0 and M05-2X are also recommended to investigate interaction energies. PBE0 gives the best anharmonic frequencies, followed by PBE1W, B97-D and BLYP methods. PBE1W, B3LYP, B97-D, and X3LYP can yield better geometries. The capability of B97-D to distinguish the relative energies between isomers is the best among all the seven methods, followed by M05-2X and PBE0.

  14. Multipole moments of water molecules in clusters and ice Ih from first principles calculations

    International Nuclear Information System (INIS)

    Batista, E.R.; Xantheas, S.S.; Jonsson, H.

    1999-01-01

    We have calculated molecular multipole moments for water molecules in clusters and in ice Ih by partitioning the charge density obtained from first principles calculations. Various schemes for dividing the electronic charge density among the water molecules were used. They include Bader close-quote s zero flux surfaces and Voronoi partitioning schemes. A comparison was also made with an induction model including dipole, dipole-quadrupole, quadrupole-quadrupole polarizability and first hyperpolarizability as well as fixed octopole and hexadecapole moments. We have found that the different density partitioning schemes lead to widely different values for the molecular multipoles, illustrating how poorly defined molecular multipoles are in clusters and condensed environments. For instance, the magnitude of the molecular dipole moment in ice Ih ranges between 2.3 D and 3.1 D depending on the partitioning scheme used. Within each scheme, though, the value for the molecular dipole moment in ice is larger than in the hexamer. The magnitude of the molecular dipole moment in the clusters shows a monotonic increase from the gas phase value to the one in ice Ih, with the molecular dipole moment in the water ring hexamer being smaller than the one in ice Ih for all the partitioning schemes used. copyright 1999 American Institute of Physics

  15. On the electric dipole moments of small sodium clusters from different theoretical approaches

    International Nuclear Information System (INIS)

    Aguado, Andrés; Largo, Antonio; Vega, Andrés; Balbás, Luis Carlos

    2012-01-01

    Graphical abstract: The dipole moments and polarizabilities of a few isomers of sodium clusters of selected sizes (n = 13, 14, 16) are calculated using density functional theory methods as well as ab initio MP2, CASSCF, and MR-CI methods. Among the density functional approaches, we consider the usual local density and generalized gradient approximations, as well as a recent van der Waals self-consistent functional accounting for non-local dispersion interactions. Highlights: ► Dipole moment and polarizability of sodium clusters from DFT and ab initio methods. ► New van der Waals selfconsistent implementation of non-local dispersion interactions. ► New starting isomeric geometries from extensive search of global minimum structures. ► Good agreement with recent experiments at cryogenic temperatures. - Abstract: The dipole moments of Na n clusters in the size range 10 n clusters of selected sizes (n = 13, 14, 16), obtained recently through an extensive unbiased search of the global minimum structures, and using density functional theory methods as well as ab initio MP2, CASSCF, and MR-CI methods. Among the density functional approaches, we consider the usual local density and generalized gradient approximations, as well as a recent van der Waals self-consistent functional accounting for non-local dispersion interactions. Both non-local pseudopotentials and all-electron implementations are employed and compared in order to assess the possible contribution of the core electrons to the electric dipole moments. Our new geometries possess significantly smaller electric dipole moments than previous density functional results, mostly when combined with the van der Waals exchange–correlation functional. However, although the agreement with experiment clearly improves upon previous calculations, the theoretical dipole moments are still about one order of magnitude larger than the experimental values, suggesting that the correct global minimum structures have not been

  16. Water-Soluble Phosphine-Protected Au₁₁ Clusters: Synthesis, Electronic Structure, and Chiral Phase Transfer in a Synergistic Fashion.

    Science.gov (United States)

    Yao, Hiroshi; Iwatsu, Mana

    2016-04-05

    Synthesis of atomically precise, water-soluble phosphine-protected gold clusters is still currently limited probably due to a stability issue. We here present the synthesis, magic-number isolation, and exploration of the electronic structures as well as the asymmetric conversion of triphenylphosphine monosulfonate (TPPS)-protected gold clusters. Electrospray ionization mass spectrometry and elemental analysis result in the primary formation of Au11(TPPS)9Cl undecagold cluster compound. Magnetic circular dichroism (MCD) spectroscopy clarifies that extremely weak transitions are present in the low-energy region unresolved in the UV-vis absorption, which can be due to the Faraday B-terms based on the magnetically allowed transitions in the cluster. Asymmetric conversion without changing the nuclearity is remarkable by the chiral phase transfer in a synergistic fashion, which yields a rather small anisotropy factor (g-factor) of at most (2.5-7.0) × 10(-5). Quantum chemical calculations for model undecagold cluster compounds are then used to evaluate the optical and chiroptical responses induced by the chiral phase transfer. On this basis, we find that the Au core distortion is ignorable, and the chiral ion-pairing causes a slight increase in the CD response of the Au11 cluster.

  17. On the mechanism of water cluster-ion formation in carbon dioxide

    International Nuclear Information System (INIS)

    Warneck, P.; Rakshit, A.B.

    1981-01-01

    A drift chamber mass spectrometer has been used to study the formation of water cluster-ions in carbon dioxide containing traces of water vapour. The dominant reaction sequences were identified up to the fourth generation of daughter ions starting with CO 2 + . The subsequent reaction mechanism remains uncertain and several possibilities are discussed. The final ions are H 3 O + H 2 O and H 3 O + (H 2 O) 2 . The significance of the reaction schemes to the radiation chemistry of carbon dioxide is pointed out. (orig.)

  18. Coupled cluster evaluation of the frequency dispersion of the first and second hyperpolarizabilities of water, methanol, and dimethyl ether

    Energy Technology Data Exchange (ETDEWEB)

    Beaujean, Pierre; Champagne, Benoît, E-mail: benoit.champagne@unamur.be [Laboratoire de Chimie Théorique, Unité de Chimie Physique Théorique et Structurale, University of Namur, Rue de Bruxelles 61, B-5000 Namur (Belgium)

    2016-07-28

    The static and dynamic first (β{sub ‖}) and second (γ{sub ‖}) hyperpolarizabilities of water, methanol, and dimethyl ether have been evaluated within the response function approach using a hierarchy of coupled cluster levels of approximation and doubly augmented correlation consistent atomic basis sets. For the three compounds, the electronic β{sub ‖} and γ{sub ‖} values calculated at the CCSD and CC3 levels are in good agreement with gas phase electric field-induced second harmonic generation (EFISHG) measurements. In addition, for dimethyl ether, the frequency dispersion of both properties follows closely recent experimental values [V. W. Couling and D. P. Shelton, J. Chem. Phys. 143, 224307 (2015)] demonstrating the reliability of these methods and levels of approximation. This also suggests that the vibrational contributions to the EFISHG responses of these molecules are small.

  19. Potential Impacts of Organic Wastes on Small Stream Water Quality

    Science.gov (United States)

    Kaushal, S. S.; Groffman, P. M.; Findlay, S. E.; Fischer, D. T.; Burke, R. A.; Molinero, J.

    2005-05-01

    We monitored concentrations of dissolved organic carbon (DOC), dissolved oxygen (DO) and other parameters in 17 small streams of the South Fork Broad River (SFBR) watershed on a monthly basis for 15 months. The subwatersheds were chosen to reflect a range of land uses including forested, pasture, mixed, and developed. The SFBR watershed is heavily impacted by organic wastes, primarily from its large poultry industry, but also from its rapidly growing human population. The poultry litter is primarily disposed of by application to pastures. Our monthly monitoring results showed a strong inverse relationship between mean DOC and mean DO and suggested that concentrations of total nitrogen (TN), DOC, and the trace gases nitrous oxide, methane and carbon dioxide are impacted by organic wastes and/or nutrients from animal manure applied to the land and/or human wastes from wastewater treatment plants or septic tanks in these watersheds. Here we estimate the organic waste loads of these watersheds and evaluate the impact of organic wastes on stream DOC and alkalinity concentrations, electrical conductivity, sediment potential denitrification rate and plant stable nitrogen isotope ratios. All of these water quality parameters are significantly correlated with watershed waste loading. DOC is most strongly correlated with total watershed waste loading whereas conductivity, alkalinity, potential denitrification rate and plant stable nitrogen isotope ratio are most strongly correlated with watershed human waste loading. These results suggest that more direct inputs (e.g., wastewater treatment plant effluents, near-stream septic tanks) have a greater relative impact on stream water quality than more dispersed inputs (land applied poultry litter, septic tanks far from streams) in the SFBR watershed. Conductivity, which is generally elevated in organic wastes, is also significantly correlated with total watershed waste loading suggesting it may be a useful indicator of overall

  20. Industrial clusters and social networks and their impact on the performance of micro- and small-scale enterprises: evidence from the handloom sector in Ethiopia

    NARCIS (Netherlands)

    Ali, M.A.

    2012-01-01

    This study empirically investigates how clustering and social networks affect the performance of micro- and small-scale enterprises by looking at the evidence from Ethiopia. By contrasting the performance of clustered micro enterprises with that of dispersed ones, it was first shown that

  1. Hydraulic Network Modelling of Small Community Water Distribution ...

    African Journals Online (AJOL)

    Prof Anyata

    community (Sakwa) water distribution network in North Eastern geopolitical region of Nigeria using. WaterCAD ..... Table 1: Criteria Relating Population to Water Demand (NWSP, 2000) ..... timely manner ... Department, Middle East Technical.

  2. Study of the influence of surface anisotropy and lattice structure on the behaviour of a small magnetic cluster

    International Nuclear Information System (INIS)

    Hernandez, Laura; Pinettes, Claire

    2005-01-01

    We have studied by Monte Carlo simulations the thermal behaviour of a small (N=13 particles) cluster described by a Heisenberg model, including nearest-neighbour ferromagnetic interactions and radial surface anisotropy, in an applied magnetic field. We have studied three different lattice structures: hexagonal close packed, face centered cubic and icosahedral. We show that the zero-field thermal behaviour depends not only on the value of the anisotropy constant but also on the lattice structure. The behaviour in an applied field, additionally depends, on the different orientations of the field with respect to the crystal axes. According to these relative orientations, hysteresis cycles show different step-like characteristics

  3. Study of the influence of surface anisotropy and lattice structure on the behaviour of a small magnetic cluster

    Energy Technology Data Exchange (ETDEWEB)

    Hernandez, Laura [Laboratoire de Physique Theorique et Modelisation, CNRS-UMR 8089, Universite de Cergy-Pontoise, 5 mail Gay Lussac, Neuville-sur-Oise, 95031 Cergy-Pontoise, Cedex (France)]. E-mail: Laura.Hernandez@ptm.u-cergy.fr; Pinettes, Claire [Laboratoire de Physique Theorique et Modelisation, CNRS-UMR 8089, Universite de Cergy-Pontoise, 5 mail Gay Lussac, Neuville-sur-Oise, 95031 Cergy-Pontoise, Cedex (France)

    2005-08-15

    We have studied by Monte Carlo simulations the thermal behaviour of a small (N=13 particles) cluster described by a Heisenberg model, including nearest-neighbour ferromagnetic interactions and radial surface anisotropy, in an applied magnetic field. We have studied three different lattice structures: hexagonal close packed, face centered cubic and icosahedral. We show that the zero-field thermal behaviour depends not only on the value of the anisotropy constant but also on the lattice structure. The behaviour in an applied field, additionally depends, on the different orientations of the field with respect to the crystal axes. According to these relative orientations, hysteresis cycles show different step-like characteristics.

  4. Examining the structural evolution of bicarbonate–water clusters: insights from photoelectron spectroscopy, basin-hopping structural search, and comparison with available IR spectral studies

    Energy Technology Data Exchange (ETDEWEB)

    Wen, Hui [Chinese Academy of Sciences (CAS), Hefei (China). Lab. of Atmospheric Physico-Chemistry, Anhui Inst. of Optics & Fine Mechanics; Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Physical Sciences Division; Hou, Gao-Lei [Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Physical Sciences Division; Liu, Yi-Rong [Chinese Academy of Sciences (CAS), Hefei (China). Lab. of Atmospheric Physico-Chemistry, Anhui Inst. of Optics & Fine Mechanics; Wang, Xue-Bin [Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Physical Sciences Division; Huang, Wei [Chinese Academy of Sciences (CAS), Hefei (China). Lab. of Atmospheric Physico-Chemistry, Anhui Inst. of Optics & Fine Mechanics; Univ. of Science and Technology of China, Hefei (China). School of Environmental Science & Optoelectronic Technology

    2016-05-31

    Bicarbonate serves a crucial biochemical role in the physiological pH buffering system and also has important atmospheric implications. In the current study, HCO3$-$(H2O)n (n = 0-13) clusters were successfully produced via electrospray ionization of corresponding bulk salt solution, and were characterized by combining negative ion photoelectron spectroscopy and theoretical calculations. The photoelectron spectra reveal that the electron binding energy monotonically increases with the cluster size up to n = 10 and remains largely the same after n > 10. The photo-detaching feature of the solute HCO3$-$itself, which dominates in the small clusters, diminishes with increase of water coverage. Based on the charge distribution and molecular orbital analyses, the universal high electron binding energy tail that dominates in the larger clusters can be attributed to ionization of water. Thus, the transition of ionization from solute to solvent at the size larger than n=10 has been observed. Extensive theoretical structural search based on the Basin-Hopping unbiased method was carried out, and a plethora of low energy isomers have been obtained for each medium and large size. By comparing the simulated photoelectron spectra and calculated electron binding energies with the experiments, as well as by comparing the simulated infrared spectra with previously reported IR spectra, the probable global minima and the structural evolutionary routes are presented. The nature of bicarbonate-water interactions are mainly electrostatic as implied by the electron localization function (ELF) analysis.

  5. Irrigation Water Value at Small-scale Schemes: Evidence from the North West Province, South Africa

    NARCIS (Netherlands)

    Speelman, S.; Farolfi, S.; Perret, S.; Haese, D' L.; Haese, D' M.

    2008-01-01

    Insight into the value of water is essential to support policy decision making about investments in the water sector, efficient allocation of water and water pricing. However, information on irrigation water values at small-scale schemes is scarce and in general little attention is paid to the

  6. Fe-Mo double perovskite: From small clusters to bulk material

    Energy Technology Data Exchange (ETDEWEB)

    Carvajal, E., E-mail: ecarvajalq@ipn.mx [Instituto Politecnico Nacional, ESIME-Culhuacan, Av. Santa Ana 1000, C.P. 04430 Mexico, D.F. (Mexico); Oviedo-Roa, R. [Programa de Investigacion en Ingenieria Molecular, Instituto Mexicano del Petroleo, Eje Central Lazaro Cardenas Norte 152, 07730 Mexico, D.F. (Mexico); Cruz-Irisson, M. [Instituto Politecnico Nacional, ESIME-Culhuacan, Av. Santa Ana 1000, C.P. 04430 Mexico, D.F. (Mexico); Navarro, O. [Instituto de Investigaciones en Materiales, Universidad Nacional Autonoma de Mexico, A.P. 70-360, 04510 Mexico, D.F. (Mexico)

    2012-09-20

    To understand the differences in behaviour between up- and down-spin electrons observed in the half-metallic Sr{sub 2}FeMoO{sub 6} double perovskite, the density of states (DOS) was studied for the (FeO{sub 6}){sup -4} and (MoO{sub 6}){sup -6} octahedral clusters using first-principles density functional theory within the generalised gradient approximation (GGA) scheme and the Perdew-Burke-Ernzerhof (PBE) functional. Our results reveal that half-metallic character is present, even starting from an isolated (FeO{sub 6}){sup -4} cluster, and is a consequence of spin decoupling of antibonding hybridisations between iron t{sub 2g} states and oxygen p states (t{sub 2g}{sup a} states), i.e., t{sub 2g}{sup a} states lie below the Highest Occupied Molecular Orbital (HOMO) in the up-spin channel, whereas they lie above the HOMO level in the down-spin channel. The spin-induced shifting between up-spin and down-spin DOS situates the HOMO in such a way that the molecular orbitals oxygen p states (p bands) are fully spin-paired by octet electrons. Thus, the down-spin channel has metallic character because the HOMO lies just at the p bands, and the up-spin channel is semiconducting because the HOMO falls within the energy gap between the t{sub 2g}{sup a} and e{sub g}{sup a} bands. Finally, the (MoO{sub 6}){sup -6} octahedron does not inhibit the perovskite half-metallic character since this cluster has a zero total spin.

  7. Communication: Relativistic Fock-space coupled cluster study of small building blocks of larger uranium complexes

    International Nuclear Information System (INIS)

    Tecmer, Paweł; Visscher, Lucas; Severo Pereira Gomes, André; Knecht, Stefan

    2014-01-01

    We present a study of the electronic structure of the [UO 2 ] + , [UO 2 ] 2 + , [UO 2 ] 3 + , NUO, [NUO] + , [NUO] 2 + , [NUN] − , NUN, and [NUN] + molecules with the intermediate Hamiltonian Fock-space coupled cluster method. The accuracy of mean-field approaches based on the eXact-2-Component Hamiltonian to incorporate spin–orbit coupling and Gaunt interactions are compared to results obtained with the Dirac–Coulomb Hamiltonian. Furthermore, we assess the reliability of calculations employing approximate density functionals in describing electronic spectra and quantities useful in rationalizing Uranium (VI) species reactivity (hardness, electronegativity, and electrophilicity)

  8. Communication: Relativistic Fock-space coupled cluster study of small building blocks of larger uranium complexes

    Science.gov (United States)

    Tecmer, Paweł; Severo Pereira Gomes, André; Knecht, Stefan; Visscher, Lucas

    2014-07-01

    We present a study of the electronic structure of the [UO2]+, [UO2]2 +, [UO2]3 +, NUO, [NUO]+, [NUO]2 +, [NUN]-, NUN, and [NUN]+ molecules with the intermediate Hamiltonian Fock-space coupled cluster method. The accuracy of mean-field approaches based on the eXact-2-Component Hamiltonian to incorporate spin-orbit coupling and Gaunt interactions are compared to results obtained with the Dirac-Coulomb Hamiltonian. Furthermore, we assess the reliability of calculations employing approximate density functionals in describing electronic spectra and quantities useful in rationalizing Uranium (VI) species reactivity (hardness, electronegativity, and electrophilicity).

  9. On the electric dipole moments of small sodium clusters from different theoretical approaches

    Energy Technology Data Exchange (ETDEWEB)

    Aguado, Andres, E-mail: aguado@metodos.fam.cie.uva.es [Departamento de Fisica Teorica, Atomica, y Optica, Universidad de Valladolid (Spain); Largo, Antonio, E-mail: alargo@qf.uva.es [Departamento de Quimica Fisica y Quimica Inorganica, Universidad de Valladolid (Spain); Vega, Andres, E-mail: vega@fta.uva.es [Departamento de Fisica Teorica, Atomica, y Optica, Universidad de Valladolid (Spain); Balbas, Luis Carlos, E-mail: balbas@fta.uva.es [Departamento de Fisica Teorica, Atomica, y Optica, Universidad de Valladolid (Spain)

    2012-05-03

    Graphical abstract: The dipole moments and polarizabilities of a few isomers of sodium clusters of selected sizes (n = 13, 14, 16) are calculated using density functional theory methods as well as ab initio MP2, CASSCF, and MR-CI methods. Among the density functional approaches, we consider the usual local density and generalized gradient approximations, as well as a recent van der Waals self-consistent functional accounting for non-local dispersion interactions. Highlights: Black-Right-Pointing-Pointer Dipole moment and polarizability of sodium clusters from DFT and ab initio methods. Black-Right-Pointing-Pointer New van der Waals selfconsistent implementation of non-local dispersion interactions. Black-Right-Pointing-Pointer New starting isomeric geometries from extensive search of global minimum structures. Black-Right-Pointing-Pointer Good agreement with recent experiments at cryogenic temperatures. - Abstract: The dipole moments of Na{sub n} clusters in the size range 10 < n < 20, recently measured at very low temperature (20 K), are much smaller than predicted by standard density functional methods. On the other hand, the calculated static dipole polarizabilities in that range of sizes deviate non-systematically from the measured ones, depending on the employed first principles approach. In this work we calculate the dipole moments and polarizabilities of a few isomers of Na{sub n} clusters of selected sizes (n = 13, 14, 16), obtained recently through an extensive unbiased search of the global minimum structures, and using density functional theory methods as well as ab initio MP2, CASSCF, and MR-CI methods. Among the density functional approaches, we consider the usual local density and generalized gradient approximations, as well as a recent van der Waals self-consistent functional accounting for non-local dispersion interactions. Both non-local pseudopotentials and all-electron implementations are employed and compared in order to assess the possible

  10. Cluster-specific small airway modeling for imaging-based CFD analysis of pulmonary air flow and particle deposition in COPD smokers

    Science.gov (United States)

    Haghighi, Babak; Choi, Jiwoong; Choi, Sanghun; Hoffman, Eric A.; Lin, Ching-Long

    2017-11-01

    Accurate modeling of small airway diameters in patients with chronic obstructive pulmonary disease (COPD) is a crucial step toward patient-specific CFD simulations of regional airflow and particle transport. We proposed to use computed tomography (CT) imaging-based cluster membership to identify structural characteristics of airways in each cluster and use them to develop cluster-specific airway diameter models. We analyzed 284 COPD smokers with airflow limitation, and 69 healthy controls. We used multiscale imaging-based cluster analysis (MICA) to classify smokers into 4 clusters. With representative cluster patients and healthy controls, we performed multiple regressions to quantify variation of airway diameters by generation as well as by cluster. The cluster 2 and 4 showed more diameter decrease as generation increases than other clusters. The cluster 4 had more rapid decreases of airway diameters in the upper lobes, while cluster 2 in the lower lobes. We then used these regression models to estimate airway diameters in CT unresolved regions to obtain pressure-volume hysteresis curves using a 1D resistance model. These 1D flow solutions can be used to provide the patient-specific boundary conditions for 3D CFD simulations in COPD patients. Support for this study was provided, in part, by NIH Grants U01-HL114494, R01-HL112986 and S10-RR022421.

  11. Labour productivity, energy intensity and economic performance in small enterprises: A study of brick enterprises cluster in India

    International Nuclear Information System (INIS)

    Bala Subrahmanya, M.H.

    2006-01-01

    This paper probes the role of labour efficiency in promoting energy efficiency and economic performance with reference to small scale brick enterprises' cluster in Malur, Karnataka State, India. In the bricks industry, the technology in use being similar, labour efficiency has a negative influence on energy cost. Therefore, those enterprises that exhibited higher labour productivities had lower average energy intensity and higher returns to scale as compared to those that had lower labour productivities. Considering this, improvement of labour efficiency can be an alternative approach for energy efficiency improvement in energy intensive small scale industries in developing countries like India, which face the obstacle of financial constraints in up-grading technology as a means of energy efficiency improvement

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

    Science.gov (United States)

    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.

  13. Structure of small TiC n clusters: A theoretical study

    International Nuclear Information System (INIS)

    Largo, Laura; Cimas, Alvaro; Redondo, Pilar; Rayon, Victor M.; Barrientos, Carmen

    2006-01-01

    A theoretical study of the TiC n (n = 1-8) clusters has been carried out at the B3LYP/6-311+G(d) level. Molecular properties for three different isomers, namely linear, cyclic, and fan species, have been determined. The fan isomers, where the titanium atom is essentially side-bonded to the entire C n unit, are predicted to be more stable than both linear and cyclic isomers. Only for the largest studied species, TiC 8 , the cyclic isomer is located lower in energy. An even-odd parity effect in the incremental binding energies is observed for the three isomers, n-even species being in general more stable for linear and fan isomers, whereas for the cyclic species n-odd clusters are favoured. A topological analysis of the electronic charge density shows that all cyclic isomers correspond to true monocyclic rings, whereas for the fan species a variety of different connectivities has been observed

  14. Quantification of surface energy fluxes from a small water body using scintillometry and eddy covariance

    DEFF Research Database (Denmark)

    McGloin, Ryan; McGowan, Hamish; McJannet, David

    2014-01-01

    Accurate quantification of evaporation from small water storages is essential for water management and planning, particularly in water-scarce regions. In order to ascertain suitable methods for direct measurement of evaporation from small water bodies, this study presents a comparison of eddy......% greater than eddy covariance measurements. We suggest possible reasons for this difference and provide recommendations for further research for improving measurements of surface energy fluxes over small water bodies using eddy covariance and scintillometry. Key Points Source areas for Eddy covariance...... and scintillometry were on the water surface Reasonable agreement was shown between the sensible heat flux measurements Scintillometer estimates of latent heat flux were greater than eddy covariance...

  15. Adsorption and Formation of Small Na Clusters on Pristine and Double-Vacancy Graphene for Anodes of Na-Ion Batteries.

    Science.gov (United States)

    Liang, Zhicong; Fan, Xiaofeng; Zheng, Weitao; Singh, David J

    2017-05-24

    Layered carbon is a likely anode material for Na-ion batteries (NIBs). Graphitic carbon has a low capacity of approximately 35 (mA h)/g due to the formation of NaC 64 . Using first-principles methods including van der Waals interactions, we analyze the adsorption of Na ions and clusters on graphene in the context of anodes. The interaction between Na ions and graphene is found to be weak. Small Na clusters are not stable on the surface of pristine graphene in the electrochemical environment of NIBs. However, we find that Na ions and clusters can be stored effectively on defected graphene that has double vacancies. In addition, the adsorption energy of small Na clusters near a double vacancy is found to decrease with increasing cluster size. With high concentrations of vacancies the capacity of Na on defective graphene is found to be as much as 10-30 times higher than that of graphitic carbon.

  16. Radiological characterization for small type light water reactor

    International Nuclear Information System (INIS)

    Tanaka, Ken-ichi; Ichige, Hideaki; Tanabe, Hidenori

    2011-01-01

    In order to plan a decommissioning, amount investigation of waste materials and residual radioactivity inventory evaluation must be performed at the first stage of preparatory tasks. These tasks are called radiological characterization. Reliable information from radiological characterization is crucial for specification of decommissioning plan. With the information, we can perform radiological safety analysis and optimize decommissioning scenario. Japan Atomic Power Company (JAPC) has already started preparatory tasks for Tsuruga Nuclear Power Plant Unit 1 (TS-1) that is the first commercial Small Type Light Water Reactor in Japan. To obtain reliable information about residual radioactivity inventory, we improved radioactivity inventory evaluation procedure. The procedure consists of neutron flux distribution calculation and radioactivity distribution calculation. We need a better understanding about characteristics of neutron transport phenomena in order to obtain reliable neutron flux distribution. Neutron flux was measured in Primary Containment Vessel (PCV) at 30 locations using activation foils. We chose locations where characteristic phenomena can be observed. Three dimensional (3D) neutron flux calculation was also performed to simulate continuous changes of neutron flux distribution. By assessing both the measured values and 3D calculation results, we could perform the calculation that simulates the phenomena well. We got knowledge about how to perform an appropriate neutron flux distribution calculation and also became able to calculate a reliable neutron flux distribution. Using the neutron flux distribution, we can estimate a reliable radioactivity distribution. We applied network-parallel-computing method to the estimation. And further we developed 'flux level approximation method' which use linear or parabola fitting method to estimation. Using these new methods, radioactivity by neutron irradiation, which is radioisotope formation, was calculated at

  17. Sh2-138: physical environment around a small cluster of massive stars

    Science.gov (United States)

    Baug, T.; Ojha, D. K.; Dewangan, L. K.; Ninan, J. P.; Bhatt, B. C.; Ghosh, S. K.; Mallick, K. K.

    2015-12-01

    We present a multiwavelength study of the Sh2-138, a Galactic compact H II region. The data comprise of optical and near-infrared (NIR) photometric and spectroscopic observations from the 2-m Himalayan Chandra Telescope, radio observations from the Giant Metrewave Radio Telescope (GMRT), and archival data covering radio through NIR wavelengths. A total of 10 Class I and 54 Class II young stellar objects (YSOs) are identified in a 4.6 arcmin×4.6 arcmin area of the Sh2-138 region. Five compact ionized clumps, with four lacking of any optical or NIR counterparts, are identified using the 1280 MHz radio map, and correspond to sources with spectral type earlier than B0.5. Free-free emission spectral energy distribution fitting of the central compact H II region yields an electron density of ˜2250 ± 400 cm-3. With the aid of a wide range of spectra, from 0.5-15 μm, the central brightest source - previously hypothesized to be the main ionizing source - is characterized as a Herbig Be type star. At large scale (15 arcmin ×15 arcmin), the Herschel images (70-500 μm) and the nearest neighbour analysis of YSOs suggest the formation of an isolated cluster at the junction of filaments. Furthermore, using a greybody fit to the dust spectrum, the cluster is found to be associated with the highest column density (˜3 × 1022 cm-2) and high temperature (˜35 K) regime, as well as with the radio continuum emission. The mass of the central clump seen in the column density map is estimated to be ˜3770 M⊙.

  18. Complexes of DNA bases and Watson-Crick base pairs with small neutral gold clusters.

    Science.gov (United States)

    Kryachko, E S; Remacle, F

    2005-12-08

    The nature of the DNA-gold interaction determines and differentiates the affinity of the nucleobases (adenine, thymine, guanine, and cytosine) to gold. Our preliminary computational study [Kryachko, E. S.; Remacle, F. Nano Lett. 2005, 5, 735] demonstrates that two major bonding factors govern this interaction: the anchoring, either of the Au-N or Au-O type, and the nonconventional N-H...Au hydrogen bonding. In this paper, we offer insight into the nature of nucleobase-gold interactions and provide a detailed characterization of their different facets, i.e., geometrical, energetic, and spectroscopic aspects; the gold cluster size and gold coordination effects; proton affinity; and deprotonation energy. We then investigate how the Watson-Crick DNA pairing patterns are modulated by the nucleobase-gold interaction. We do so in terms of the proton affinities and deprotonation energies of those proton acceptors and proton donors which are involved in the interbase hydrogen bondings. A variety of properties of the most stable Watson-Crick [A x T]-Au3 and [G x C]-Au3 hybridized complexes are described and compared with the isolated Watson-Crick A x T and G x C ones. It is shown that enlarging the gold cluster size to Au6 results in a rather short gold-gold bond in the Watson-Crick interbase region of the [G x C]-Au6 complex that bridges the G x C pair and thus leads to a significant strengthening of G x C pairing.

  19. Promotion and provision of drinking water in schools for overweight prevention: randomized, controlled cluster trial.

    Science.gov (United States)

    Muckelbauer, Rebecca; Libuda, Lars; Clausen, Kerstin; Toschke, André Michael; Reinehr, Thomas; Kersting, Mathilde

    2009-04-01

    The study tested whether a combined environmental and educational intervention solely promoting water consumption was effective in preventing overweight among children in elementary school. The participants in this randomized, controlled cluster trial were second- and third-graders from 32 elementary schools in socially deprived areas of 2 German cities. Water fountains were installed and teachers presented 4 prepared classroom lessons in the intervention group schools (N = 17) to promote water consumption. Control group schools (N = 15) did not receive any intervention. The prevalence of overweight (defined according to the International Obesity Task Force criteria), BMI SD scores, and beverage consumption (in glasses per day; 1 glass was defined as 200 mL) self-reported in 24-hour recall questionnaires, were determined before (baseline) and after the intervention. In addition, the water flow of the fountains was measured during the intervention period of 1 school year (August 2006 to June 2007). Data on 2950 children (intervention group: N = 1641; control group: N = 1309; age, mean +/- SD: 8.3 +/- 0.7 years) were analyzed. After the intervention, the risk of overweight was reduced by 31% in the intervention group, compared with the control group, with adjustment for baseline prevalence of overweight and clustering according to school. Changes in BMI SD scores did not differ between the intervention group and the control group. Water consumption after the intervention was 1.1 glasses per day greater in the intervention group. No intervention effect on juice and soft drink consumption was found. Daily water flow of the fountains indicated lasting use during the entire intervention period, but to varying extent. Our environmental and educational, school-based intervention proved to be effective in the prevention of overweight among children in elementary school, even in a population from socially deprived areas.

  20. Hydrogen bonding in (substituted benzene)·(water)n clusters with n≤4

    International Nuclear Information System (INIS)

    Barth, H.-D.; Buchhold, K.; Djafari, S.; Reimann, B.; Lommatzsch, U.; Brutschy, B.

    1998-01-01

    Infrared ion-depletion spectroscopy, a double resonance method combining vibrational predissociation with resonant two-photon ionization (R2PI) spectroscopy, has been applied to study mixed clusters of the type (substituted benzene)·(H 2 O) n with n≤4. The UV chromophores were p-difluorobenzene, fluorobenzene, benzene, toluene, p-xylene and anisole. From the IR depletion spectra in the region of the OH stretching vibrations it could be shown that the water molecules are attached as subclusters to the chromophores. Size and configuration of the subclusters could be deduced from the IR depletion spectra. In the anisole·(H 2 O) 1 a nd 2 complexes the water clusters form an ordinary hydrogen bond to the oxygen atom of the methoxy group. In all other mixed complexes a π-hydrogen bond is formed between one of the free OH groups of a water subcluster and the π-system of the chromophore. According to the strength of this interaction the frequency of the respective absorption band exhibits a characteristic red-shift which could be related to the total atomic charges in the aromatic ring. (Copyright (c) 1998 Elsevier Science B.V., Amsterdam. All rights reserved.)

  1. A cluster of cases of nosocomial legionnaires disease linked to a contaminated hospital decorative water fountain.

    Science.gov (United States)

    Palmore, Tara N; Stock, Frida; White, Margaret; Bordner, MaryAnn; Michelin, Angela; Bennett, John E; Murray, Patrick R; Henderson, David K

    2009-08-01

    Nosocomial outbreaks of Legionnaires disease have been linked to contaminated water in hospitals. Immunocompromised patients are particularly vulnerable and, when infected, have a high mortality rate. We report the investigation of a cluster of cases of nosocomial pneumonia attributable to Legionella pneumophila serogroup 1 that occurred among patients on our stem cell transplantation unit. We conducted a record review to identify common points of potential exposure, followed by environmental and water sampling for Legionella species from those sources. We used an air sampler to in an attempt to detect aerosolized Legionella and pulsed-field gel electrophoresis to compare clinical and environmental isolates. The most likely sources identified were the water supply in the patients' rooms and a decorative fountain in the radiation oncology suite. Samples from the patients' rooms did not grow Legionella species. Cultures of the fountain, which had been restarted 4 months earlier after being shut off for 5 months, yielded L. pneumophila serogroup 1. The isolates from both patients and the fountain were identical by pulsed-field gel electrophoresis. Both patients developed pneumonia within 10 days of completing radiation therapy, and each reported having observed the fountain at close range. Both patients' infections were identified early and treated promptly, and both recovered. This cluster was caused by contamination of a decorative fountain despite its being equipped with a filter and ozone generator. Fountains are a potential source of nosocomial Legionnaires disease despite standard maintenance and sanitizing measures. In our opinion, fountains present unacceptable risk in hospitals serving immunocompromised patients.

  2. Multi-Application Small Light Water Reactor Final Report

    International Nuclear Information System (INIS)

    Modro, S.M.; Fisher, J.E.; Weaver, K.D.; Reyes, J.N.; Groome, J.T.; Babka, P.; Carlson, T.M.

    2003-01-01

    The Multi-Application Small Light Water Reactor (MASLWR) project was conducted under the auspices of the Nuclear Energy Research Initiative (NERI) of the U.S. Department of Energy (DOE). The primary project objectives were to develop the conceptual design for a safe and economic small, natural circulation light water reactor, to address the economic and safety attributes of the concept, and to demonstrate the technical feasibility by testing in an integral test facility. This report presents the results of the project. After an initial exploratory and evolutionary process, as documented in the October 2000 report, the project focused on developing a modular reactor design that consists of a self-contained assembly with a reactor vessel, steam generators, and containment. These modular units would be manufactured at a single centralized facility, transported by rail, road, and/or ship, and installed as a series of self-contained units. This approach also allows for staged construction of an NPP and ''pull and replace'' refueling and maintenance during each five-year refueling cycle. Development of the baseline design concept has been sufficiently completed to determine that it complies with the safety requirements and criteria, and satisfies the major goals already noted. The more significant features of the baseline single-unit design concept include: (1) Thermal Power--150 MWt; (2) Net Electrical Output--35 MWe; (3) Steam Generator Type--Vertical, helical tubes; (4) Fuel UO 2 , 8% enriched; (5) Refueling Intervals--5 years; (6) Life-Cycle--60 years. The economic performance was assessed by designing a power plant with an electric generation capacity in the range of current and advanced evolutionary systems. This approach allows for direct comparison of economic performance and forms a basis for further evaluation, economic and technical, of the proposed design and for the design evolution towards a more cost competitive concept. Applications such as cogeneration

  3. Application of Fuzzy Clustering in Modeling of a Water Hydraulics System

    DEFF Research Database (Denmark)

    Zhou, Jianjun; Kroszynski, Uri

    2000-01-01

    This article presents a case study of applying fuzzy modeling techniques for a water hydraulics system. The obtained model is intended to provide a basis for model-based control of the system. Fuzzy clustering is used for classifying measured input-output data points into partitions. The fuzzy...... model is extracted from the obtained partitions. The identified model has been evaluated by comparing measurements with simulation results. The evaluation shows that the identified model is capable of describing the system dynamics over a reasonably wide frequency range....

  4. Cluster-cluster clustering

    International Nuclear Information System (INIS)

    Barnes, J.; Dekel, A.; Efstathiou, G.; Frenk, C.S.; Yale Univ., New Haven, CT; California Univ., Santa Barbara; Cambridge Univ., England; Sussex Univ., Brighton, England)

    1985-01-01

    The cluster correlation function xi sub c(r) is compared with the particle correlation function, xi(r) in cosmological N-body simulations with a wide range of initial conditions. The experiments include scale-free initial conditions, pancake models with a coherence length in the initial density field, and hybrid models. Three N-body techniques and two cluster-finding algorithms are used. In scale-free models with white noise initial conditions, xi sub c and xi are essentially identical. In scale-free models with more power on large scales, it is found that the amplitude of xi sub c increases with cluster richness; in this case the clusters give a biased estimate of the particle correlations. In the pancake and hybrid models (with n = 0 or 1), xi sub c is steeper than xi, but the cluster correlation length exceeds that of the points by less than a factor of 2, independent of cluster richness. Thus the high amplitude of xi sub c found in studies of rich clusters of galaxies is inconsistent with white noise and pancake models and may indicate a primordial fluctuation spectrum with substantial power on large scales. 30 references

  5. Isonitrile ligand effects on small-molecule-sequestering in bimetalladodecaborane clusters

    Czech Academy of Sciences Publication Activity Database

    Bould, Jonathan; Londesborough, Michael Geoffrey Stephen; Kennedy, JD.; Macias, R.; Winter, REK.; Císařová, I.; Kubát, Pavel; Lang, Kamil

    2013-01-01

    Roč. 747, december (2013), s. 76-84 ISSN 0022-328X R&D Projects: GA ČR GAP207/11/1577; GA ČR GAP208/10/1678; GA ČR GAP207/11/0705 Institutional support: RVO:61388980 ; RVO:61388955 Keywords : Metallaboranes * Small molecule * Sequestration * DFT * Isonitrile * Carbon monoxide Subject RIV: CA - Inorganic Chemistry; CF - Physical ; Theoretical Chemistry (UFCH-W) Impact factor: 2.302, year: 2013

  6. On the slowdown mechanism of water dynamics around small amphiphiles

    NARCIS (Netherlands)

    Homsi Brandeburgo, W.; Thijmen van der Post, S.; Meijer, E.J.; Ensing, B.

    2015-01-01

    Aqueous solvation of small amphiphilic molecules exhibits a unique and complex dynamics, that is only partially understood. A recent series of studies on the hydration of small organic compounds, such as tetramethylurea (TMU), trimethylamine N-oxide (TMAO) and urea, has provided strong evidence of a

  7. Free water transport, small pore transport and the osmotic pressure gradient

    NARCIS (Netherlands)

    Parikova, Alena; Smit, Watske; Zweers, Machteld M.; Struijk, Dirk G.; Krediet, Raymond T.

    2008-01-01

    BACKGROUND: Water transport in peritoneal dialysis (PD) patients occurs through the small pores and water channels, the latter allowing free water transport (FWT). The osmotic gradient is known to be one of the major determinants of water transport. The objective of the study was to analyse the

  8. Myeloid clusters are associated with a pro-metastatic environment and poor prognosis in smoking-related early stage non-small cell lung cancer.

    Directory of Open Access Journals (Sweden)

    Wang Zhang

    Full Text Available This study aimed to understand the role of myeloid cell clusters in uninvolved regional lymph nodes from early stage non-small cell lung cancer patients.Uninvolved regional lymph node sections from 67 patients with stage I-III resected non-small cell lung cancer were immunostained to detect myeloid clusters, STAT3 activity and occult metastasis. Anthracosis intensity, myeloid cluster infiltration associated with anthracosis and pSTAT3 level were scored and correlated with patient survival. Multivariate Cox regression analysis was performed with prognostic variables. Human macrophages were used for in vitro nicotine treatment.CD68+ myeloid clusters associated with anthracosis and with an immunosuppressive and metastasis-promoting phenotype and elevated overall STAT3 activity were observed in uninvolved lymph nodes. In patients with a smoking history, myeloid cluster score significantly correlated with anthracosis intensity and pSTAT3 level (P<0.01. Nicotine activated STAT3 in macrophages in long-term culture. CD68+ myeloid clusters correlated and colocalized with occult metastasis. Myeloid cluster score was an independent prognostic factor (P = 0.049 and was associated with survival by Kaplan-Maier estimate in patients with a history of smoking (P = 0.055. The combination of myeloid cluster score with either lymph node stage or pSTAT3 level defined two populations with a significant difference in survival (P = 0.024 and P = 0.004, respectively.Myeloid clusters facilitate a pro-metastatic microenvironment in uninvolved regional lymph nodes and associate with occult metastasis in early stage non-small cell lung cancer. Myeloid cluster score is an independent prognostic factor for survival in patients with a history of smoking, and may present a novel method to inform therapy choices in the adjuvant setting. Further validation studies are warranted.

  9. Revealing isomerism in sodium-water clusters: Photoionization spectra of Na(H2O)n (n = 2-90)

    Science.gov (United States)

    Dierking, Christoph W.; Zurheide, Florian; Zeuch, Thomas; Med, Jakub; Parez, Stanislav; Slavíček, Petr

    2017-06-01

    Soft ionization of sodium tagged polar clusters is increasingly used as a powerful technique for sizing and characterization of small aerosols with possible application, e.g., in atmospheric chemistry or combustion science. Understanding the structure and photoionization of the sodium doped clusters is critical for such applications. In this work, we report on measurements of photoionization spectra for sodium doped water clusters containing 2-90 water molecules. While most of the previous studies focused on the ionization threshold of the Na(H2O)n clusters, we provide for the first time full photoionization spectra, including the high-energy region, which are used as reference for a comparison with theory. As reported in previous work, we have seen an initial drop of the appearance ionization energy with cluster size to values of about 3.2 eV for n electron cloud. The appearance ionization energy is determined by isomers with fully solvated sodium and a highly delocalized electron cloud, while both fully and incompletely solvated isomers with localized electron clouds can contribute to the high energy part of the photoionization spectrum. Simulations at elevated temperatures show an increased abundance of isomers with low ionization energies, an entropic effect enabling size selective infrared action spectroscopy, based on near threshold photoionization of Na(H2O)n clusters. In addition, simulations of the sodium pick-up process were carried out to study the gradual formation of the hydrated electron which is the basis of the sodium-tagging sizing.

  10. Clustering mechanism of ethanol-water mixtures investigated with photothermal microfluidic cantilever deflection spectroscopy

    Science.gov (United States)

    Ghoraishi, M. S.; Hawk, J. E.; Phani, Arindam; Khan, M. F.; Thundat, T.

    2016-04-01

    The infrared-active (IR) vibrational mode of ethanol (EtOH) associated with the asymmetrical stretching of the C-C-O bond in pico-liter volumes of EtOH-water binary mixtures is calorimetrically measured using photothermal microfluidic cantilever deflection spectroscopy (PMCDS). IR absorption by the confined liquid results in wavelength dependent cantilever deflections, thus providing a complementary response to IR absorption revealing a complex dipole moment dependence on mixture concentration. Solvent-induced blue shifts of the C-C-O asymmetric vibrational stretch for both anti and gauche conformers of EtOH were precisely monitored for EtOH concentrations ranging from 20-100% w/w. Variations in IR absorption peak maxima show an inverse dependence on induced EtOH dipole moment (μ) and is attributed to the complex clustering mechanism of EtOH-water mixtures.

  11. Quantum chemical study of the interaction of elemental Hg with small neutral, anionic and cationic Aun (n = 1–6) clusters

    International Nuclear Information System (INIS)

    Siddiqui, Shamoon Ahmad; Bouarissa, Nadir; Rasheed, Tabish; Al-Assiri, M.S.

    2013-01-01

    Graphical abstract: Binding energies as a function of cluster size for Au n Hg, Au n Hg + and Au n Hg − complexes. Highlights: ► Hg adsorption of neutral and charged Au n (n = 1–6) clusters has been discussed. ► Size and charged state of cluster significantly affect the Hg adsorption. ► Transfer of electron mainly found from s orbital of Hg to s orbital of Au. - Abstract: Adsorption of elemental mercury (Hg) on small neutral, cationic and anionic gold clusters (Au n , n = 1–6) has been studied by using the density functional theory (DFT). Results of this investigation show that frontier molecular orbital theory is a useful tool to predict the selectivity of Hg adsorption. It is found that adsorption of Hg on neutral, cationic and anionic Au n (n = 1–6) clusters are thermodynamically favorable. The binding energies of Hg on the cationic Au n clusters are greater than those on the neutral and anionic clusters. Natural bond orbital (NBO) analysis indicates that the flow of electrons in the neutral and charged clusters is mainly due to the s orbitals of Hg and Au. Results of NBO analysis also indicate that the binding energy of Hg with Au n clusters is directly proportional to the charge transfer, i.e. greater is the charge transfer, higher is the binding energy

  12. Integrated Water, Sanitation and Solid Waste Management in Small ...

    International Development Research Centre (IDRC) Digital Library (Canada)

    Inadequate water and sanitation services are having an negative effect on human health and polluting Lake Victoria in East Africa. At the request of the governments of Kenya, Tanzania and Uganda, UN-Habitat has undertaken an initiative to provide water and sanitation services in the region and protect the Lake basin.

  13. WO3 nanoflakes decorated with CuO clusters for enhanced photoelectrochemical water splitting

    Directory of Open Access Journals (Sweden)

    Chongwu Wang

    2018-04-01

    Full Text Available The low quantum efficiency arising from poor charges transfer and insufficient light absorption is one of the critical challenges toward achieving highly efficient water splitting in photoelectrochemical cells. Three dimensions (3D structures and heterojunctions have received intensive research interests recent years due to their excellent ability to separate photo-generated charges as well as the enhanced light harvesting property. Herein, 3D CuO/WO3 structure was fabricated through a facile solvothermal method followed by chemical bath deposition. The loading of CuO clusters on WO3 nanoflake arrays results in a much improved photocurrent density compared with that of pristine WO3 nanoflake arrays, which reaches 1.8 mA/cm2 at 1.23 V vs. the reversible hydrogen electrode. The electrochemical impedance spectroscopy measurement demonstrates that the improved performance of CuO/WO3 electrode is attributed to the accelerated charge transfer kinetics as a result of the desirable band alignment in CuO/WO3 heterojunction. This work demonstrates a facile strategy to construct superior WO3 electrode, which will ultimately allow for efficient storage of solar energy into hydrogen. Keywords: Photoelectrochemistry, Water splitting, Tungsten trioxide photoanode, CuO clusters, Heterojunction

  14. The applications of small-angle X-ray scattering in studying nano-scaled polyoxometalate clusters in solutions

    Science.gov (United States)

    Li, Mu; Zhang, Mingxin; Wang, Weiyu; Cheng, Stephen Z. D.; Yin, Panchao

    2018-05-01

    Nano-scaled polyoxometalates (POMs) clusters with sizes ranging from 1 to 10 nm attract tremendous attention and have been extensively studied due to POMs' fascinating structural characteristics and prospects for wide-ranging applications. As a unique class of nanoparticles with well-defined structural topologies and monodispersed masses, the structures and properties of POMs in both bulk state and solutions have been explored with several well-developed protocols. Small-angle X-ray scattering (SAXS) technique, as a powerful tool for studying polymers and nanoparticles, has been recently extended to the investigating of solution behaviors of POMs. In this mini-review, the general principle and typical experimental procedures of SAXS are illustrated first. The applications of SAXS in characterizing POMs' morphology, counterion distribution around POMs, and short-range interactions among POMs in solutions are highlighted. [Figure not available: see fulltext.

  15. 77 FR 25721 - Small Entity Compliance Guide: Bottled Water: Quality Standard: Establishing an Allowable Level...

    Science.gov (United States)

    2012-05-01

    ...] Small Entity Compliance Guide: Bottled Water: Quality Standard: Establishing an Allowable Level for di(2... ``Bottled Water: Quality Standard: Establishing an Allowable Level for di(2- ethylhexyl)phthalate--Small... an allowable level for di(2- ethylhexyl)phthalate (DEHP). This final rule is effective April 16, 2012...

  16. The Impact of Small Scale Mining on Irrigation Water Quality in ...

    African Journals Online (AJOL)

    Small scale mining is a major threat to water resources and agricultural activities in most mining communities across Ghana. This study investigated the effect of small scale mining on the quality of water for irrigation from some selected sites along a river and a reservoir which was used as a control. The physical and ...

  17. The Distribution and Ages of Star Clusters in the Small Magellanic Cloud: Constraints on the Interaction History of the Magellanic Clouds

    Science.gov (United States)

    Bitsakis, Theodoros; González-Lópezlira, R. A.; Bonfini, P.; Bruzual, G.; Maravelias, G.; Zaritsky, D.; Charlot, S.; Ramírez-Siordia, V. H.

    2018-02-01

    We present a new study of the spatial distribution and ages of the star clusters in the Small Magellanic Cloud (SMC). To detect and estimate the ages of the star clusters we rely on the new fully automated method developed by Bitsakis et al. Our code detects 1319 star clusters in the central 18 deg2 of the SMC we surveyed (1108 of which have never been reported before). The age distribution of those clusters suggests enhanced cluster formation around 240 Myr ago. It also implies significant differences in the cluster distribution of the bar with respect to the rest of the galaxy, with the younger clusters being predominantly located in the bar. Having used the same setup, and data from the same surveys as for our previous study of the LMC, we are able to robustly compare the cluster properties between the two galaxies. Our results suggest that the bulk of the clusters in both galaxies were formed approximately 300 Myr ago, probably during a direct collision between the two galaxies. On the other hand, the locations of the young (≤50 Myr) clusters in both Magellanic Clouds, found where their bars join the H I arms, suggest that cluster formation in those regions is a result of internal dynamical processes. Finally, we discuss the potential causes of the apparent outside-in quenching of cluster formation that we observe in the SMC. Our findings are consistent with an evolutionary scheme where the interactions between the Magellanic Clouds constitute the major mechanism driving their overall evolution.

  18. Thermochemistry and electronic structure of small boron clusters (B(n), n = 5-13) and their anions.

    Science.gov (United States)

    Truong, Ba Tai; Grant, Daniel J; Nguyen, Minh Tho; Dixon, David A

    2010-01-21

    Thermochemical parameters of a set of small-sized neutral (B(n)) and anionic (B(n)(-)) boron clusters, with n = 5-13, were determined using coupled-cluster theory CCSD(T) calculations with the aug-cc-pVnZ (n = D, T, and Q) basis sets extrapolated to the complete basis set limit (CBS) plus addition corrections and/or G3B3 calculations. Enthalpies of formation, adiabatic electron affinities (EA), vertical (VDE), and adiabatic (ADE) detachment energies were evaluated. Our calculated EAs are in good agreement with recent experiments (values in eV): B(5) (CBS, 2.29; G3B3, 2.48; exptl., 2.33 +/- 0.02), B(6) (CBS, 2.59; G3B3, 3.23; exptl., 3.01 +/- 0.04), B(7) (CBS, 2.62; G3B3, 2.67; exptl., 2.55 +/- 0.05), B(8) (CBS, 3.02; G3B3, 3.11; exptl., 3.02 +/- 0.02), B(9) (G3B3, 3.03; exptl., 3.39 +/- 0.06), B(10) (G3B3, 2.85; exptl., 2.88 +/- 0.09), B(11) (G3B4, 3.48;, exptl., 3.43 +/- 0.01), B(12) (G3B3, 2.33; exptl., 2.21 +/- 0.04), and B(13) (G3B3, 3.62; exptl., 3.78 +/- 0.02). The difference between the calculated adiabatic electron affinity and the adiabatic detachment energy for B(6) is due to the fact that the geometry of the anion is not that of the ground-state neutral. The calculated adiabatic detachment energies to the (3)A(u), C(2h) and (1)A(g), D(2h) excited states of B(6), which have geometries similar to the (1)A(g), D(2h) state of B(6)(-), are 2.93 and 3.06 eV, in excellent agreement with experiment. The VDEs were also well reproduced by the calculations. Partitioning of the electron localization functions into pi and sigma components allows probing of the partial and local delocalization in global nonaromatic systems. The larger clusters appear to exhibit multiple aromaticity. The binding energies per atom vary in a parallel manner for both neutral and anionic series and approach the experimental value for the heat of atomization of B. The resonance energies and the normalized resonance energies are convenient indices to quantify the stabilization of a cluster

  19. A procedure for analysing energy savings in multiple small solar water heaters installed in low-income housing in Brazil

    International Nuclear Information System (INIS)

    Giglio, Thalita; Lamberts, Roberto; Barbosa, Miriam; Urbano, Mariana

    2014-01-01

    Due to government subsidies, Brazil has witnessed an increase in the installation and use of small solar water heating systems in low-income housing projects. Although the initiative has reduced the load curve during peak times due to the reduced use of electric showerheads, measurement and verification (M and V) are needed to validate the savings. M and V procedures should take into account the social and economic variability of low-income housing developments. To improve M and V in low-income housing projects, this paper presents a methodology for identifying homogeneous subgroups based on their energy-saving potential. This research strategy involved a cluster analysis designed to improve the understanding of what energy savers and other influencing factors exist. A case study in Londrina Brazil was undertaken with 200 low-income families. Five clusters, created based on savings potential, were defined. The results showed that only two clusters demonstrated good electricity savings, representing 47% of families. However, two clusters, or 37%, did not provide satisfactory savings, and the other 16% did not provide any consumption history due to previous use of illegal city electricity connection practices. Therefore, studies confirm the need for a detailed measurement of the representative subgroups to assess the influence of human behaviour on potential SWHS-induced savings. - Highlights: • M and V is necessary to improve solar collector-area-based subsidy programmes. • M and V in large-scale sample should contemplate the social and economic variability. • Samples with homogeneous subgroups contribute to a consistent energy-saving M and V. • Solar Water Heaters in some cases may not offer energy saving in a low-income context. • SWH performance decreases with low educational level and difficulty of operation

  20. Air and water qualities around small ruminant houses in Central Java - Indonesia

    NARCIS (Netherlands)

    Budisatria, I.G.S.; Udo, H.M.J.; Zijpp, van der A.J.; Murti, T.W.; Baliarti, E.

    2007-01-01

    There is a general concern that livestock can have a profound effect on the environment, also in smallholder production systems. This paper presented the impact of small ruminants on the quality of air and water in and around small ruminant houses. In total, 27 small ruminant houses from the three

  1. "Divide-and-conquer" semiclassical molecular dynamics: An application to water clusters

    Science.gov (United States)

    Di Liberto, Giovanni; Conte, Riccardo; Ceotto, Michele

    2018-03-01

    We present an investigation of vibrational features in water clusters performed by means of our recently established divide-and-conquer semiclassical approach [M. Ceotto, G. Di Liberto, and R. Conte, Phys. Rev. Lett. 119, 010401 (2017)]. This technique allows us to simulate quantum vibrational spectra of high-dimensional systems starting from full-dimensional classical trajectories and projection of the semiclassical propagator onto a set of lower dimensional subspaces. The potential energy surface employed is a many-body representation up to three-body terms, in which monomers and two-body interactions are described by the high level Wang-Huang-Braams-Bowman (WHBB) water potential, while, for three-body interactions, calculations adopt a fast permutationally invariant ab initio surface at the same level of theory of the WHBB 3-body potential. Applications range from the water dimer up to the water decamer, a system made of 84 vibrational degrees of freedom. Results are generally in agreement with previous variational estimates in the literature. This is particularly true for the bending and the high-frequency stretching motions, while estimates of modes strongly influenced by hydrogen bonding are red shifted, in a few instances even substantially, as a consequence of the dynamical and global picture provided by the semiclassical approach.

  2. Country clustering applied to the water and sanitation sector: a new tool with potential applications in research and policy.

    Science.gov (United States)

    Onda, Kyle; Crocker, Jonny; Kayser, Georgia Lyn; Bartram, Jamie

    2014-03-01

    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 distinct 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. Copyright © 2013 Elsevier GmbH. All rights reserved.

  3. Piped water consumption in Ghana: A case study of temporal and spatial patterns of clean water demand relative to alternative water sources in rural small towns

    OpenAIRE

    Kulinkina, Alexandra V.; Kosinski, Karen C.; Liss, Alexander; Adjei, Michael N.; Ayamgah, Gilbert A.; Webb, Patrick; Gute, David M.; Plummer, Jeanine D.; Naumova, Elena N.

    2016-01-01

    Continuous access to adequate quantities of safe water is essential for human health and socioeconomic development. Piped water systems (PWSs) are an increasingly common type of water supply in rural African small towns. Despite providing the highest and most flexible level of service with better microbiological water quality to their users, these systems remain vulnerable to rural water sustainability challenges. We assessed temporal and spatial patterns in water consumption from public stan...

  4. A Model of Clean Water Supply and Improvement of Enviromental Sanitary Conditions in Residential Clusters in The Mekong Delta, Vietnam

    Directory of Open Access Journals (Sweden)

    Chi Nguyen Thuy Lan

    2015-12-01

    Full Text Available In accordance with Decision 99/TTg dated 9/2/1996 and Decision 173/TTg dated 6/11/2001 of the Prime Minister regarding the construction program of residential clusters (residential flood free areas, these residential areas as constructed would be fully equipped with critical infrastructures and services such as water supply and drainage works, toilets with sanitary appropriateness, etc. to ensure environmental sanitary conditions in the residential clusters. However, the actual surveys done in residential clusters in the Mekong Delta show that many arising problems must be addressed to enable the local communities to have better living conditions and ensure the sanitary conditions and environmental safety.

  5. Small-angle neutron scattering studies on water soluble complexes ...

    Indian Academy of Sciences (India)

    ... by small-angle neutron scattering. SANS data showed a positive indication of the formation of RCP-SDS complexes. Even though the complete structure of the polyion complexes could not be ascertained, the results obtained give us the information on the local structure in these polymer-surfactant systems. The data were ...

  6. Drinking water quality in six small tea gardens of Sonitpur District of Assam, India, with special reference to heavy metals.

    Science.gov (United States)

    Dutta, Joydev; Chetia, Mridul; Misra, A K

    2011-10-01

    Contamination of drinking water by arsenic and other heavy metals and their related toxicology is a serious concern now-a-days. Millions of individual world-wide are suffering from the arsenic and other heavy metal related diseases due to the consumption of contaminated groundwater. 60 water samples from different sources of 6 small tea gardens of Sonitpur district were collected to study the potability of water for drinking purposes. The water samples collected from sources like tube wells, ring wells and ponds were analyzed for arsenic, heavy metals like iron, manganese and mercury with sodium, potassium, calcium, magnesium, pH, total hardness, chloride, fluoride and sulphate. Some drain water samples of the tea garden areas were also collected to analyze the above mentioned water parameters to see the contamination level. Experiments revealed that 78% samples of total collection had arsenic content above the permissible limit (0.01 ppm) of WHO guideline value for drinking water. The highest arsenic was observed 0.09 ppm at one sample of Gobindra Dahal tea garden of Gohpur sub division of Sonitpur district. 94% samples had contamination due to manganese 39% samples had iron and 44% samples had Hg. The water quality data was subjected to some statistical treatments like NDA, cluster analysis and pearson correlation to observe the distribution pattern of the different water quality parameters. A strong pearson correlation coefficient was observed between parameters-arsenic and manganese (0.865) and arsenic and mercury (0.837) at 0.01 level, indicated the same sources of drinking water contamination.

  7. Small-volume potentiometric titrations: EPR investigations of Fe-S cluster N2 in mitochondrial complex I.

    Science.gov (United States)

    Wright, John J; Salvadori, Enrico; Bridges, Hannah R; Hirst, Judy; Roessler, Maxie M

    2016-09-01

    EPR-based potentiometric titrations are a well-established method for determining the reduction potentials of cofactors in large and complex proteins with at least one EPR-active state. However, such titrations require large amounts of protein. Here, we report a new method that requires an order of magnitude less protein than previously described methods, and that provides EPR samples suitable for measurements at both X- and Q-band microwave frequencies. We demonstrate our method by determining the reduction potential of the terminal [4Fe-4S] cluster (N2) in the intramolecular electron-transfer relay in mammalian respiratory complex I. The value determined by our method, E m7 =-158mV, is precise, reproducible, and consistent with previously reported values. Our small-volume potentiometric titration method will facilitate detailed investigations of EPR-active centres in non-abundant and refractory proteins that can only be prepared in small quantities. Copyright © 2016 The Authors. Published by Elsevier Inc. All rights reserved.

  8. Hydrogen bonding interaction of small acetaldehyde clusters studied with core-electron excitation spectroscopy in the oxygen K-edge region

    Science.gov (United States)

    Tabayashi, K.; Chohda, M.; Yamanaka, T.; Tsutsumi, Y.; Takahashi, O.; Yoshida, H.; Taniguchi, M.

    2010-06-01

    In order to examine inner-shell electron excitation spectra of molecular clusters with strong multipole interactions, excitation spectra and time-of-flight (TOF) fragment-mass spectra of small acetaldehyde (AA) clusters have been studied under the beam conditions. The TOF spectra at the oxygen K-edge region showed an intense growth of the protonated clusters, MnH+ (M=CH3CHO) in the cluster beams. "cluster-specific" excitation spectra could be generated by monitoring partial-ion-yields of the protonated clusters. The most intense band of O1s→π*CO was found to shift to a higher energy by 0.15 eV relative to the monomer band upon clusterization. X-ray absorption spectra (XAS) were also calculated for the representative dimer configurations using a computer modelling program based on the density functional theory. The XAS prediction for the most stable (non-planar) configuration was found to give a close comparison with the cluster-band shift observed. The band shift was interpreted as being due to the HOMO-LUMO interaction within the complex where a contribution of vibrationally blue-shifting hydrogen bonding could be identified.

  9. Field Testing of a Small Water Purification System for Non-PRASA Rural Communities

    Science.gov (United States)

    Small, rural communities typically do not have adequate water purification systems to sustain their life quality and residents are exposed to pathogens present in drinking water. In Puerto Rico (PR), approximately 4% of the population does not have access to drinking water provi...

  10. Evaluation of Small-Scale Providers of Water Supply and Sanitation Services in Peru

    OpenAIRE

    World Bank

    2007-01-01

    The Water and Sanitation Program (WSP), administered by the World Bank, helps countries find sustainable solutions to ensure efficient delivery of the quality water supply and sanitation services the population demands. The WSP is carrying out a systematic analysis in several countries to identify the role of small-scale providers (SSP) of water and sanitation services to poor populations ...

  11. Nanofiltration Membranes for Removal of Color and Pathogens in Small Public Drinking Water Sources

    Science.gov (United States)

    Small public water supplies that use surface water as a source for drinking water are frequently faced with elevated levels of color and natural organic matter (NOM) that are precursors for chlorinated disinfection byproduct (DBP) formation. Nanofiltration (NF) systems can preve...

  12. Sustainability of small reservoirs and large scale water availability under current conditions and climate change

    NARCIS (Netherlands)

    Krol, Martinus S.; de Vries, Marjella J.; van Oel, Pieter R.; Carlos de Araújo, José

    2011-01-01

    Semi-arid river basins often rely on reservoirs for water supply. Small reservoirs may impact on large-scale water availability both by enhancing availability in a distributed sense and by subtracting water for large downstream user communities, e.g. served by large reservoirs. Both of these impacts

  13. First-principles investigation of the dissociation and coupling of methane on small copper clusters: Interplay of collision dynamics and geometric and electronic effects

    Energy Technology Data Exchange (ETDEWEB)

    Varghese, Jithin J.; Mushrif, Samir H., E-mail: shmushrif@ntu.edu.sg [School of Chemical and Biomedical Engineering, Nanyang Technological University, 62 Nanyang Drive, 637459 (Singapore)

    2015-05-14

    Small metal clusters exhibit unique size and morphology dependent catalytic activity. The search for alternate minimum energy pathways and catalysts to transform methane to more useful chemicals and carbon nanomaterials led us to investigate collision induced dissociation of methane on small Cu clusters. We report here for the first time, the free energy barriers for the collision induced activation, dissociation, and coupling of methane on small Cu clusters (Cu{sub n} where n = 2–12) using ab initio molecular dynamics and metadynamics simulations. The collision induced activation of the stretching and bending vibrations of methane significantly reduces the free energy barrier for its dissociation. Increase in the cluster size reduces the barrier for dissociation of methane due to the corresponding increase in delocalisation of electron density within the cluster, as demonstrated using the electron localisation function topology analysis. This enables higher probability of favourable alignment of the C–H stretching vibration of methane towards regions of high electron density within the cluster and makes higher number of sites available for the chemisorption of CH{sub 3} and H upon dissociation. These characteristics contribute in lowering the barrier for dissociation of methane. Distortion and reorganisation of cluster geometry due to high temperature collision dynamics disturb electron delocalisation within them and increase the barrier for dissociation. Coupling reactions of CH{sub x} (x = 1–3) species and recombination of H with CH{sub x} have free energy barriers significantly lower than complete dehydrogenation of methane to carbon. Thus, competition favours the former reactions at high hydrogen saturation on the clusters.

  14. First-principles investigation of the dissociation and coupling of methane on small copper clusters: Interplay of collision dynamics and geometric and electronic effects

    International Nuclear Information System (INIS)

    Varghese, Jithin J.; Mushrif, Samir H.

    2015-01-01

    Small metal clusters exhibit unique size and morphology dependent catalytic activity. The search for alternate minimum energy pathways and catalysts to transform methane to more useful chemicals and carbon nanomaterials led us to investigate collision induced dissociation of methane on small Cu clusters. We report here for the first time, the free energy barriers for the collision induced activation, dissociation, and coupling of methane on small Cu clusters (Cu n where n = 2–12) using ab initio molecular dynamics and metadynamics simulations. The collision induced activation of the stretching and bending vibrations of methane significantly reduces the free energy barrier for its dissociation. Increase in the cluster size reduces the barrier for dissociation of methane due to the corresponding increase in delocalisation of electron density within the cluster, as demonstrated using the electron localisation function topology analysis. This enables higher probability of favourable alignment of the C–H stretching vibration of methane towards regions of high electron density within the cluster and makes higher number of sites available for the chemisorption of CH 3 and H upon dissociation. These characteristics contribute in lowering the barrier for dissociation of methane. Distortion and reorganisation of cluster geometry due to high temperature collision dynamics disturb electron delocalisation within them and increase the barrier for dissociation. Coupling reactions of CH x (x = 1–3) species and recombination of H with CH x have free energy barriers significantly lower than complete dehydrogenation of methane to carbon. Thus, competition favours the former reactions at high hydrogen saturation on the clusters

  15. Performance of a small wind powered water pumping system

    Science.gov (United States)

    Lorentz helical pumps (Henstedt-Ulzburg, Germany) have been powered by solar energy for remote water pumping applications for many years, but from October 2005 to March 2008 a Lorentz helical pump was powered by wind energy at the USDA-ARS Conservation and Production Research Laboratory (CPRL) near ...

  16. Small-area spatiotemporal analysis of heatwave impacts on elderly mortality in Paris: A cluster analysis approach.

    Science.gov (United States)

    Benmarhnia, Tarik; Kihal-Talantikite, Wahida; Ragettli, Martina S; Deguen, Séverine

    2017-08-15

    Heat-waves have a substantial public health burden. Understanding spatial heterogeneity at a fine spatial scale in relation to heat and related mortality is central to target interventions towards vulnerable communities. To determine the spatial variability of heat-wave-related mortality risk among elderly in Paris, France at the census block level. We also aimed to assess area-level social and environmental determinants of high mortality risk within Paris. We used daily mortality data from 2004 to 2009 among people aged >65 at the French census block level within Paris. We used two heat wave days' definitions that were compared to non-heat wave days. A Bernoulli cluster analysis method was applied to identify high risk clusters of mortality during heat waves. We performed random effects meta-regression analyses to investigate factors associated with the magnitude of the mortality risk. The spatial approach revealed a spatial aggregation of death cases during heat wave days. We found that small scale chronic PM 10 exposure was associated with a 0.02 (95% CI: 0.001; 0.045) increase of the risk of dying during a heat wave episode. We also found a positive association with the percentage of foreigners and the percentage of labor force, while the proportion of elderly people living in the neighborhood was negatively associated. We also found that green space density had a protective effect and inversely that the density of constructed feature increased the risk of dying during a heat wave episode. We showed that a spatial variation in terms of heat-related vulnerability exists within Paris and that it can be explained by some contextual factors. This study can be useful for designing interventions targeting more vulnerable areas and reduce the burden of heat waves. Copyright © 2017 Elsevier B.V. All rights reserved.

  17. Calculation of the thermal and hydraulic states in rod cluster cores of light-water reactors

    International Nuclear Information System (INIS)

    Teichel, H.

    1977-01-01

    For calculating the three-dimensional steady distribution of the thermal and hydraulic states in rod cluster cores of light-water reactors, the subchannel analysis programs COLA 1 and COLA 2 have been developed. Both programs contain a multitude of competing empirical correlations which may be used by choice. The programs COLA 1 and COLA 2 differ in the calculation method and in the treatment of the boundary condition 'equal pressure at the end of all cooling channels' governing the problem. All parts of the programs are identical. By means of recomputed experiments statements on the accuracy of the results to be expected can be made. In addition, the different suitability of both programs for different experimental conditions are shown. (orig.) [de

  18. Electronic structure and geometries of small compound metal clusters: Progress report, August 1, 1987-July 31, 1988

    International Nuclear Information System (INIS)

    Jena, P.; Rao, B.K.; Khanna, S.N.

    1988-04-01

    Our research during this reporting period has focused on studying electronic structure and properties of both gas-phase clusters and clusters as models of crystals and defects. We have also concentrated on developing new theoretical techniques that can allow us to study large clusters in a computationally effective manner. Following is a summary of results

  19. Electronic structure and geometries of small compound metal clusters: Progress report, August 1, 1988--July 31, 1989

    International Nuclear Information System (INIS)

    Jena, P.; Rao, B.K.; Khanna, S.N.

    1989-04-01

    Our research during this reporting period has focused on the following two aspects of cluster research. Electronic structure and stability of charged clusters and studies of evolution of magnetic properties with increasing cluster size. Following is a summary of our results

  20. Treatment technology for removing radon from small community water supplies

    International Nuclear Information System (INIS)

    Kinner, N.E.; Quern, P.A.; Schell, G.S.; Lessard, C.E.; Clement, J.A.

    1990-01-01

    This paper reports on the selection of an appropriate treatment system to remove radon from drinking water which depends primarily upon percent removal; capital and operating and maintenance costs; safety; raw water quality with respect to parameters such as Fe, Mn, bacteria, and organics. The radon removal efficiency of the diffused bubble and packed tower aeration exceeded 99% at A:W ratios of 15:1 and 5:1, respectively; the GAC system averaged 81 ± 7.7%. Though our field evaluations indicated that GAC systems may not be as efficient as aeration systems, the system tested was operated above design requirements for most of the study period. Other researchers have found removals of greater than 99% with GAC point-of-entry applications. Therefore, each of these processes has the potential to consistently remove 99% of the radon applied. However, even this percent removal may not be sufficient to meet an MCL in the range of 200 to 1000 pCi/L if the raw water contained more than 20,000 to 100,000 pCi/L, respectively

  1. Enrichment and determination of small amounts of 90Sr/90Y in water samples

    International Nuclear Information System (INIS)

    Mundschenk, H.

    1979-01-01

    Small amounts of 90 Sr/ 90 Y can be concentrated from large volumes of surface water (100 l) by precipitation of the phosphates, using bentonite as adsorber matrix. In the case of samples containing no or nearly no suspended matter (tap water, ground water, sea water), the daughter 90 Y can be extracted directly by using filter beds impregnated with HDEHP. The applicability of both techniques is demonstrated under realistic conditions. (orig.) 891 HP/orig. 892 MKO [de

  2. Sustainability of small reservoirs and large scale water availability under current conditions and climate change

    OpenAIRE

    Krol, Martinus S.; de Vries, Marjella J.; van Oel, P.R.; Carlos de Araújo, José

    2011-01-01

    Semi-arid river basins often rely on reservoirs for water supply. Small reservoirs may impact on large-scale water availability both by enhancing availability in a distributed sense and by subtracting water for large downstream user communities, e.g. served by large reservoirs. Both of these impacts of small reservoirs are subject to climate change. Using a case-study on North-East Brazil, this paper shows that climate change impacts on water availability may be severe, and impacts on distrib...

  3. What Happens Where the Water and the Rock Touch in Small Space Bodies

    Science.gov (United States)

    Byrne, P. K.; Regensburger, P. V.; Klimczak, C.; Bohnenstiehl, D. R.; Dombard, A. J.; Hauck, S. A., II

    2017-12-01

    There are several small space bodies that go around bigger worlds that might have a layer of water under a layer of ice. Lots of study has been done to understand the outside ice layer of these small space bodies, because the ice can tells us important things about the big water layer under it. Some of these small space bodies are very interesting because the right things for life—water, hot rock, and food—might be at the bottom of the water layer, where it touches the top of the next layer down, which is made of rock. But it is very hard to understand what this rock at the bottom of the water is like, because we can't see it. So, we are imagining what this rock is like by thinking about what the rock is like under the water layer on our own world. If hot rock comes out of the rock layer through cracks under the water, the cold of the water makes the hot rock go very cold very fast, and it makes funny rolls as it does so. This might happen on some small space bodies that are hot enough on the inside to make hot rock. We know that on our own world the rock layer under the water is wet to as far down as cracks can go, so it makes sense that this is true for small space bodies, too. We did some thinking about numbers and found out that the cracks can go a few ten hundred steps into the rock layer on small space bodies, but for bigger (well, not quite so small) space bodies, the cracks can go at least tens of ten hundred steps into the rock layer. This means that water goes into the rock layer this much, too. But get this: some small bodies are not really that small—one of them is bigger than the first world from the Sun! And on a few of these big (small) bodies, the layer of water is so heavy that the bottom of that water is pushed together from all sides and turns into a type of hot ice. This means that, for these big (small) worlds, the water can't get into the rock layer through cracks (since there is a layer of hot ice in the way), and so these bodies are

  4. Effect of surface Fe2O3 clusters on the photocatalytic activity of TiO2 for phenol degradation in water

    International Nuclear Information System (INIS)

    Sun, Qiong; Leng, Wenhua; Li, Zhen; Xu, Yiming

    2012-01-01

    Graphical abstract: Surface modified TiO 2 with iron oxide clusters through adsorption and decomposition of a large Fe(III) complex shows an enhanced activity for phenol degradation in water under UV light. But it was only observed with the clusters in a small size and at very low coverage on anatase. Highlights: ► Iron oxide clusters are made by decomposition of a large Fe(III) complex on TiO 2 . ► The modified anatase shows an enhanced activity for phenol photodegradation. ► The composite catalyst is very stable during four repeated experiments. - Abstract: Surface modification of TiO 2 with Fe 2 O 3 clusters was made through chemisorption of ferric phthalocyaninetetracarboxylate onto TiO 2 , followed by sintering in air to remove organic moiety. Solid characterization with electron paramagnetic resonance spectroscopy and other techniques showed that ferric oxides were highly dispersed on TiO 2 as a noncrystallized cluster, while TiO 2 phases remained unchanged. For phenol degradation in aerated aqueous suspension, only the sample containing less than 0.3 at.% Fe was more active than bare TiO 2 under UV light, whereas no activity was found under visible light. As anatase thermally transferred into rutile, the Fe-containing catalyst became less active than bare TiO 2 , mainly ascribed to the increased size of Fe 2 O 3 clusters. In the presence of H 2 O 2 , all Fe-containing catalysts were more active than bare TiO 2 . Moreover, similar trend in activity among different catalysts was also observed with the formation of hydroxyl radicals, and with the generation of photocurrent measured under N 2 with Fe/TiO 2 electrode. Present work clearly shows that only Fe 2 O 3 clusters in a small size and at low coverage on TiO 2 are beneficial to the photocatalytic reaction, while excess iron oxide is detrimental. Possible mechanism is discussed in the text.

  5. Inner-shell spectroscopy and exchange interaction of Rydberg electrons bound by singly and doubly charged Kr and Xe atoms in small clusters

    International Nuclear Information System (INIS)

    Nagasaka, Masanari; Hatsui, Takaki; Setoyama, Hiroyuki; Ruehl, Eckart; Kosugi, Nobuhiro

    2011-01-01

    Surface-site resolved Kr 3d 5/2 -1 5p and 3d 5/2 -1 6p and Xe 4d 5/2 -1 6p and 4d 5/2 -1 7p Rydberg excited states in small van der Waals Kr and Xe clusters with a mean size of = 15 are investigated by X-ray absorption spectroscopy. Furthermore, surface-site resolved Kr 4s -2 5p, 4s -2 6p, and 4s -1 4p -1 5p shakeup-like Rydberg states in small Kr clusters are investigated by resonant Auger electron spectroscopy. The exchange interaction of the Rydberg electron with the surrounding atoms and the induced polarization of the surrounding atoms in the singly and doubly ionized atoms are deduced from the experimental spectra to analyze different surface-site contributions in small clusters, assuming that the corner, edge, face, and bulk sites have 3, 5-6, 8, and 12 nearest neighbor atoms. These energies are almost proportional to the number of the nearest neighbor atoms. The present analysis indicates that small Kr and Xe clusters with = 15 have an average or mixture structure between the fcc-like cubic and icosahedron-like spherical structures.

  6. THE IMPACT OF TBILISI USED WATER ON ECOCHEMICAL STATE OF SMALL RIVERS OF THE CITY

    Directory of Open Access Journals (Sweden)

    MARIAM TABATADZE

    2016-03-01

    Full Text Available The centralized sewerage systems and wastewater treatment facilities were constructed in Tbilisi in the middle of the previous century. Nowadays only mechanical treatment stage operates in wastewater treatment facilities of Tbilisi. Moreover, collected wastewater from the sewerage systems often drains without any treatment directly into the small rivers located in Tbilisi area. These rivers feed the main water artery of our capital – river Mtkvari and play an important role in its salt balance. As a result of study of hydro-chemical parameters of Tbilisi small rivers were identified Water Pollution Index (WPI and assessment of small rivers pollution by sewage waters was carried out. It was established that small rivers of Tbilisi belong to the IV and V classes, i.e. less polluted and polluted rivers, while according to the content of fecal matter in the river water they are ranged in the class of polluted and most polluted.

  7. Antibiotic discovery throughout the Small World Initiative: A molecular strategy to identify biosynthetic gene clusters involved in antagonistic activity.

    Science.gov (United States)

    Davis, Elizabeth; Sloan, Tyler; Aurelius, Krista; Barbour, Angela; Bodey, Elijah; Clark, Brigette; Dennis, Celeste; Drown, Rachel; Fleming, Megan; Humbert, Allison; Glasgo, Elizabeth; Kerns, Trent; Lingro, Kelly; McMillin, MacKenzie; Meyer, Aaron; Pope, Breanna; Stalevicz, April; Steffen, Brittney; Steindl, Austin; Williams, Carolyn; Wimberley, Carmen; Zenas, Robert; Butela, Kristen; Wildschutte, Hans

    2017-06-01

    The emergence of bacterial pathogens resistant to all known antibiotics is a global health crisis. Adding to this problem is that major pharmaceutical companies have shifted away from antibiotic discovery due to low profitability. As a result, the pipeline of new antibiotics is essentially dry and many bacteria now resist the effects of most commonly used drugs. To address this global health concern, citizen science through the Small World Initiative (SWI) was formed in 2012. As part of SWI, students isolate bacteria from their local environments, characterize the strains, and assay for antibiotic production. During the 2015 fall semester at Bowling Green State University, students isolated 77 soil-derived bacteria and genetically characterized strains using the 16S rRNA gene, identified strains exhibiting antagonistic activity, and performed an expanded SWI workflow using transposon mutagenesis to identify a biosynthetic gene cluster involved in toxigenic compound production. We identified one mutant with loss of antagonistic activity and through subsequent whole-genome sequencing and linker-mediated PCR identified a 24.9 kb biosynthetic gene locus likely involved in inhibitory activity in that mutant. Further assessment against human pathogens demonstrated the inhibition of Bacillus cereus, Listeria monocytogenes, and methicillin-resistant Staphylococcus aureus in the presence of this compound, thus supporting our molecular strategy as an effective research pipeline for SWI antibiotic discovery and genetic characterization. © 2017 The Authors. MicrobiologyOpen published by John Wiley & Sons Ltd.

  8. Vicinage forces between molecular and atomic fragments dissociated from small hydrogen clusters and their effects on energy distributions

    International Nuclear Information System (INIS)

    Barriga-Carrasco, Manuel D.; Garcia-Molina, Rafael

    2003-01-01

    In this paper we analyze the dynamic evolution of molecular and atomic fragments of small hydrogen clusters interacting with thin solid foils. We compare the vicinage forces, calculated within the dielectric formalism, for H + , H 0 , and H 2 + fragments. Using a molecular dynamics numerical code we determine the energy distribution of the fragments after interacting with the target. This distribution is compared to experimental results for protons coming from the fragmentation of v=2.02 a.u. H 2 + ions impinging on an aluminum foil; a fraction of neutral H 0 is needed to be included in the simulation to get a good agreement with the experimental results. The H 2 + energy spectra for v=5.42 a.u. H 3 + interacting with amorphous carbon is also determined. The asymmetry in the Coulomb peaks appearing in the energy spectra both experimentally and in our calculation is opposite for H 2 + than in H + ; kinematic effects and differences in the electronic stopping are enough to reproduce the difference in the alignment of H 2 + and H + fragments

  9. A cluster randomized trial of alcohol prevention in small businesses: a cascade model of help seeking and risk reduction.

    Science.gov (United States)

    Reynolds, G Shawn; Bennett, Joel B

    2015-01-01

    The current study adapted two workplace substance abuse prevention programs and tested a conceptual model of workplace training effects on help seeking and alcohol consumption. Questionnaires were collected 1 month before, 1 month after, and 6 months within a cluster randomized field experiment. Texas small businesses in construction, transportation, and service industries. A total of 1510 employees from 45 businesses were randomly assigned to receive no training or one of the interventions. The interventions were 4-hour on-the-job classroom trainings that encouraged healthy lifestyles and seeking professional help (e.g., from the Employee Assistance Program [EAP]). The Team Awareness Program focused on peer referral and team building. The Choices in Health Promotion Program delivered various health topics based on a needs assessment. Questionnaires measured help-seeking attitudes and behavior, frequency of drinking alcohol, and job-related incidents. Mixed-model repeated-measures analyses of covariance were computed. Relative to the control group, training was associated with significantly greater reductions in drinking frequency, willingness to seek help, and seeking help from the EAP. After including help-seeking attitudes as a covariate, the correlation between training and help seeking becomes nonsignificant. Help-seeking behavior was not correlated with drinking frequency. Training improved help-seeking attitudes and behaviors and decreased alcohol risks. The reductions in drinking alcohol were directly correlated with training and independent from help seeking.

  10. First-principles study on stability, and growth strategies of small AlnZr (n=1-9) clusters

    Science.gov (United States)

    Li, Zhi; Zhou, Zhonghao; Wang, Hongbin; Li, Shengli; Zhao, Zhen

    2016-09-01

    The geometries, relative stability as well as growth strategies of the AlnZr (n=1-9) clusters are investigated with spin polarized density functional theory: BLYP. The results reveal that the AlnZr clusters are more likely to form the dense accumulation structures than the AlN (N=1-10) clusters. The average binding energies of AlnZr are higher than those of AlN clusters. The AlnZr (n=3, 5, and 7) clusters are more stable than others by the differences of the total binding energies. Mülliken population analysis for the AlnZr clusters shows that the electron's adsorption ability of Zr is slightly lower than that of Al except for AlZr cluster. Local peaks of the HOMO-LUMO gap curve are found at n=3, 5, and 7. The reaction energies of AlnZr are higher, which means that AlnZr clusters are easier to react with Al clusters. Zr atom preferential reacts with Al2 cluster. Local peaks of the magnetic dipole moments are found at n=2, 5, and 8.

  11. Bivariate functional data clustering: grouping streams based on a varying coefficient model of the stream water and air temperature relationship

    Science.gov (United States)

    H. Li; X. Deng; Andy Dolloff; E. P. Smith

    2015-01-01

    A novel clustering method for bivariate functional data is proposed to group streams based on their water–air temperature relationship. A distance measure is developed for bivariate curves by using a time-varying coefficient model and a weighting scheme. This distance is also adjusted by spatial correlation of streams via the variogram. Therefore, the proposed...

  12. POLLUTION OF SMALL RESERVOIRS OF WATER IN BIALYSTOK AGGLOMERATION

    Directory of Open Access Journals (Sweden)

    Janina Piekutin

    2016-05-01

    Full Text Available The aim of the study work was to evaluate the impact of the emissions of heavy metals of roads and streets in the surface water in reservoirs located near the main roads of the Bialystok City. The analysis was conducted for a period of six weeks from March to April 2014. During the study five reservoirs were selected. Two of them, the first and the forth of them are located in Parks. One of them – the third one is a public bathing beach. The second is located near the crossroads in the center of the city and last one – the fifth object is situated within buildings and parking of trucks. Study includes an analysis of indicators such as total suspended solids, BOD5, CODCr, selected heavy metal such as, lead, nickel, copper, cobalt and chromium. All determinations were made in accordance to given methodology, and the evaluation was performed by comparing achieved results to a limit values presented in the Decree of Environment Ministry.

  13. Effects of water quality, sanitation, handwashing, and nutritional interventions on diarrhoea and child growth in rural Kenya: a cluster-randomised controlled trial

    Directory of Open Access Journals (Sweden)

    Clair Null, PhD

    2018-03-01

    Full Text Available Summary: Background: Poor nutrition and exposure to faecal contamination are associated with diarrhoea and growth faltering, both of which have long-term consequences for child health. We aimed to assess whether water, sanitation, handwashing, and nutrition interventions reduced diarrhoea or growth faltering. Methods: The WASH Benefits cluster-randomised trial enrolled pregnant women from villages in rural Kenya and evaluated outcomes at 1 year and 2 years of follow-up. Geographically-adjacent clusters were block-randomised to active control (household visits to measure mid-upper-arm circumference, passive control (data collection only, or compound-level interventions including household visits to promote target behaviours: drinking chlorinated water (water; safe sanitation consisting of disposing faeces in an improved latrine (sanitation; handwashing with soap (handwashing; combined water, sanitation, and handwashing; counselling on appropriate maternal, infant, and young child feeding plus small-quantity lipid-based nutrient supplements from 6–24 months (nutrition; and combined water, sanitation, handwashing, and nutrition. Primary outcomes were caregiver-reported diarrhoea in the past 7 days and length-for-age Z score at year 2 in index children born to the enrolled pregnant women. Masking was not possible for data collection, but analyses were masked. Analysis was by intention to treat. This trial is registered with ClinicalTrials.gov, number NCT01704105. Findings: Between Nov 27, 2012, and May 21, 2014, 8246 women in 702 clusters were enrolled and randomly assigned an intervention or control group. 1919 women were assigned to the active control group; 938 to passive control; 904 to water; 892 to sanitation; 917 to handwashing; 912 to combined water, sanitation, and handwashing; 843 to nutrition; and 921 to combined water, sanitation, handwashing, and nutrition. Data on diarrhoea at year 1 or year 2 were available for 6494 children and

  14. URANIUM REMOVAL FROM DRINKING WATER USING A SMALL FULL-SCALE SYSTEM

    Science.gov (United States)

    This report presents background and history of water quality, the basis for design and nine months of actual operating data for a small, full-scale strong-base ion exchange system that is used to remove uranium from a water supply serving a school in Jefferson County, CO. Informa...

  15. 75 FR 14607 - Small Entity Compliance Guide: Bottled Water: Total Coliform and E. coli

    Science.gov (United States)

    2010-03-26

    ...] Small Entity Compliance Guide: Bottled Water: Total Coliform and E. coli; Availability AGENCY: Food and... the availability of a guidance for industry entitled ``Bottled Water: Total Coliform and E. coli... determine whether any of the coliform organisms are Escherichia coli (E. coli), an indicator of fecal...

  16. Water Quality in Small Community Distribution Systems. A Reference Guide for Operators

    Science.gov (United States)

    The U.S. Environmental Protection Agency (EPA) has developed this reference guide to assist the operators and managers of small- and medium-sized public water systems. This compilation provides a comprehensive picture of the impact of the water distribution system network on dist...

  17. Diffusion and Clustering of Carbon Dioxide on Non-porous Amorphous Solid Water

    Energy Technology Data Exchange (ETDEWEB)

    He, Jiao; Emtiaz, Shahnewaj M.; Vidali, Gianfranco, E-mail: jhe08@syr.edu, E-mail: gvidali@syr.edu [Physics Department, Syracuse University, Syracuse, NY 13244 (United States)

    2017-03-01

    Observations by ISO and Spitzer toward young stellar objects showed that CO{sub 2} segregates in the icy mantles covering dust grains. Thermal processing of the ice mixture was proposed as being responsible for the segregation. Although several laboratories studied thermally induced segregation, a satisfying quantification is still missing. We propose that the diffusion of CO{sub 2} along pores inside water ice is the key to quantify segregation. We combined Temperature Programmed Desorption and Reflection Absorption InfraRed Spectroscopy to study how CO{sub 2} molecules interact on a non-porous amorphous solid water (np-ASW) surface. We found that CO{sub 2} diffuses significantly on an np-ASW surface above 65 K and clusters are formed at well below one monolayer. A simple rate equation simulation finds that the diffusion energy barrier of CO{sub 2} on np-ASW is 2150 ± 50 K, assuming a diffusion pre-exponential factor of 10{sup 12} s{sup −1}. This energy should also apply to the diffusion of CO{sub 2} on the wall of pores. The binding energy of CO{sub 2} from CO{sub 2} clusters and CO{sub 2} from H{sub 2}O ice has been found to be 2415 ± 20 K and 2250 ± 20 K, respectively, assuming the same prefactor for desorption. CO{sub 2}–CO{sub 2} interaction is stronger than CO{sub 2}–H{sub 2}O interaction, in agreement with the experimental finding that CO{sub 2} does not wet the np-ASW surface. For comparison, we carried out similar experiments with CO on np-ASW, and found that the CO–CO interaction is always weaker than CO–H{sub 2}O. As a result, CO wets the np-ASW surface. This study should be of help to uncover the thermal history of CO{sub 2} on the icy mantles of dust grains.

  18. Electronic structures and thermochemical properties of the small silicon-doped boron clusters B(n)Si (n=1-7) and their anions.

    Science.gov (United States)

    Tai, Truong Ba; Kadłubański, Paweł; Roszak, Szczepan; Majumdar, Devashis; Leszczynski, Jerzy; Nguyen, Minh Tho

    2011-11-18

    We perform a systematic investigation on small silicon-doped boron clusters B(n)Si (n=1-7) in both neutral and anionic states using density functional (DFT) and coupled-cluster (CCSD(T)) theories. The global minima of these B(n)Si(0/-) clusters are characterized together with their growth mechanisms. The planar structures are dominant for small B(n)Si clusters with n≤5. The B(6)Si molecule represents a geometrical transition with a quasi-planar geometry, and the first 3D global minimum is found for the B(7)Si cluster. The small neutral B(n)Si clusters can be formed by substituting the single boron atom of B(n+1) by silicon. The Si atom prefers the external position of the skeleton and tends to form bonds with its two neighboring B atoms. The larger B(7)Si cluster is constructed by doping Si-atoms on the symmetry axis of the B(n) host, which leads to the bonding of the silicon to the ring boron atoms through a number of hyper-coordination. Calculations of the thermochemical properties of B(n)Si(0/-) clusters, such as binding energies (BE), heats of formation at 0 K (ΔH(f)(0)) and 298 K (ΔH(f)([298])), adiabatic (ADE) and vertical (VDE) detachment energies, and dissociation energies (D(e)), are performed using the high accuracy G4 and complete basis-set extrapolation (CCSD(T)/CBS) approaches. The differences of heats of formation (at 0 K) between the G4 and CBS approaches for the B(n)Si clusters vary in the range of 0.0-4.6 kcal mol(-1). The largest difference between two approaches for ADE values is 0.15 eV. Our theoretical predictions also indicate that the species B(2)Si, B(4)Si, B(3)Si(-) and B(7)Si(-) are systems with enhanced stability, exhibiting each a double (σ and π) aromaticity. B(5)Si(-) and B(6)Si are doubly antiaromatic (σ and π) with lower stability. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  19. Role of small-scale independent providers in water and sanitation

    OpenAIRE

    Dijk, Meine Pieter

    2008-01-01

    textabstractSmall-scale independent providers (SSIPs) and households are good for 10–69% of the household water supply and sometimes up to 95% of the sanitation solutions in cities in developing countries. Different types of SSIP can be distinguished. They could be allowed to make a more important contribution to drinking water and sanitation in a situation where many governments cannot be the only one to supply drinking water and sanitary services. Theoretical and practical arguments are use...

  20. Implications of small water leak reactions on sodium heated steam generator design

    Energy Technology Data Exchange (ETDEWEB)

    Smedley, J A

    1975-07-01

    Various types of sodium water reactions have been looked on as possibly causing hazard conditions in sodium heated steam generator units ranging from the very improbable boiler tube double ended guillotine fracture to the almost certain occurrence of micro-leaks. Within this range small water leaks reactions have attracted particular interest and the present paper looks at the principles of associating the reactions with detection and protection systems for Commercial Fast Reactors. A method is developed for assessing whether adequate protection has been provided against the effects of small water leak reactions in a steam generator unit. (author)

  1. Aggregation-induced chemical reactions: acid dissociation in growing water clusters.

    Science.gov (United States)

    Forbert, Harald; Masia, Marco; Kaczmarek-Kedziera, Anna; Nair, Nisanth N; Marx, Dominik

    2011-03-23

    Understanding chemical reactivity at ultracold conditions, thus enabling molecular syntheses via interstellar and atmospheric processes, is a key issue in cryochemistry. In particular, acid dissociation and proton transfer reactions are ubiquitous in aqueous microsolvation environments. Here, the full dissociation of a HCl molecule upon stepwise solvation by a small number of water molecules at low temperatures, as relevant to helium nanodroplet isolation (HENDI) spectroscopy, is analyzed in mechanistic detail. It is found that upon successive aggregation of HCl with H(2)O molecules, a series of cyclic heteromolecular structures, up to and including HCl(H(2)O)(3), are initially obtained before a precursor state for dissociation, HCl(H(2)O)(3)···H(2)O, is observed upon addition of a fourth water molecule. The latter partially aggregated structure can be viewed as an "activated species", which readily leads to dissociation of HCl and to the formation of a solvent-shared ion pair, H(3)O(+)(H(2)O)(3)Cl(-). Overall, the process is mostly downhill in potential energy, and, in addition, small remaining barriers are overcome by using kinetic energy released as a result of forming hydrogen bonds due to aggregation. The associated barrier is not ruled by thermal equilibrium but is generated by athermal non-equilibrium dynamics. These "aggregation-induced chemical reactions" are expected to be of broad relevance to chemistry at ultralow temperature much beyond HENDI spectroscopy.

  2. [Study on the types and water pollution driving forces of the typical and medium-small-sized cities in the southern China based on the analysis of water environment].

    Science.gov (United States)

    Jiao, Shi-Xing; Wang, La-Chun; Huo, Yu; Chen, Chang-Chun; Teng, Juan

    2009-07-15

    According to the major pollution sources of urban water environment, 10 indexes such as industrial sewage quantity were closen to establish evaluation indexes system about the types and influencing factors of the typical and medium-small-sized cities in the southern China. Case studies of 16 typical and medium-small-sized cities were taken in Jiangsu, Zhejiang, Hubei and Anhui provinces. Combined with SPSS 11.0 cluster analysis results, city types were divided in reference to the values of water resources comprehensive pollution indexes and economical development indexes. The driving forces about city water environment pollution were studied by principal component analysis method. The result indicates that the 16 cities belong to two categories and four sub-categories, which are rich economy as well as light pollution of water environment and poor economy as well as heavy pollution of water environment. The influencing factors of water environment pollution are in sequence of industrial water pollution, agricultural no-point source pollution and urban domestic water pollution. The main factors of water environment pollution influenced I category cities, II as well as IV category cities and III category cities are industrial water pollution, urban domestic pollution and agricultural no-point source pollution respectively.

  3. Structural calculations and experimental detection of small Ga mS n clusters using time-of-flight mass spectrometry

    Science.gov (United States)

    BelBruno, J. J.; Sanville, E.; Burnin, A.; Muhangi, A. K.; Malyutin, A.

    2009-08-01

    Ga mS n clusters were generated by laser ablation of a solid sample of Ga 2S 3. The resulting molecules were analyzed in a time-of-flight mass spectrometer. In addition to atomic species, the spectra exhibited evidence for the existence of GaS3+, GaS4+, GaS5+, and GaS6+ clusters. The potential neutral and cationic structures of the observed Ga mS n clusters were computationally investigated using a density-functional approach. Reference is made to the kinetic pathways required for production of clusters from the starting point of the stoichiometric molecule or molecular ion. Cluster atomization enthalpies are compared with bulk values from the literature.

  4. THE ANALYSIS OF THE TIME-SERIES FLUCTUATION OF WATER DEMAND FOR THE SMALL WATER SUPPLY BLOCK

    Science.gov (United States)

    Koizumi, Akira; Suehiro, Miki; Arai, Yasuhiro; Inakazu, Toyono; Masuko, Atushi; Tamura, Satoshi; Ashida, Hiroshi

    The purpose of this study is to define one apartment complex as "the water supply block" and to show the relationship between the amount of water supply for an apartment house and its time series fluctuation. We examined the observation data which were collected from 33 apartment houses. The water meters were installed at individual observation points for about 20 days in Tokyo. This study used Fourier analysis in order to grasp the irregularity in a time series data. As a result, this paper demonstrated that the smaller the amount of water supply became, the larger irregularity the time series fluctuation had. We also found that it was difficult to describe the daily cyclical pattern for a small apartment house using the dominant periodic components which were obtained from a Fourier spectrum. Our research give useful information about the design for a directional water supply system, as to making estimates of the hourly fluctuation and the maximum daily water demand.

  5. Study on water leak-tightness of small leaks on a 1 inch cylinder valve

    International Nuclear Information System (INIS)

    Miyazawa, T.; Kasai, Y.; Inabe, N.; Aritomi, M.

    2002-01-01

    Practical thresholds for water leak-tightness of small leaks were determined by experimentation. Measurements for small leak samples were taken of air leakage rates and water leakage rates for identical leak samples in order to identify parameters that influence water leak-tightness threshold. Four types of leaks were evaluated: a fine wire inserted in an O-ring seal, a glass capillary tube, a stainless steel orifice, and a scratched valve stem on a 1 inch UF 6 cylinder valve. Experimental results demonstrated that the key parameter for water leak-tightness is the opening size of the leak hole. The maximum allowable hole size to achieve water leak-tightness ranged from 10 to 20 μm in diameter in this study. Experimental results with 1 inch UF 6 cylinder valve samples demonstrated that the acceptance criteria for preshipment leakage test, 1x10 -3 ref-cm 3 .s -1 , as prescribed in ANSI N14.5 is an appropriate value from the point of view of water leak-tightness for enriched UF 6 packages. The mechanism of water leak-tightness is plugging by tiny particles existing in water. The water used in experiments in this study contained far fewer particles than in water assumed to be encountered under accident conditions of transport. Therefore, the water leak-tightness threshold determined in this study is a conservative value in a practical evaluation. (author)

  6. Small Scale Irrigation within Water, Energy and Food Nexus Framework in Ethiopia.

    Science.gov (United States)

    Gerik, T.; Worqlul, A. W.; Yihun, D.; Bizimana, J. C.; Jeong, J.; Schmitter, P.; Srinivasan, R.; Richardson, J. W.; Clark, N.

    2017-12-01

    This study presents the nexus of food, energy and water framework in the context of small scale irrigation for vegetable production during the dry season in an irrigated agriculture system in Ethiopia. The study is based on detailed data collected in three sites of the Innovation Lab for Small Scale Irrigation (ILSSI) project in Ethiopia. The sites were Robit, Dangishta and Lemo and detailed field data was collected in 18 households in each site. The field data collected includes crop management (such as irrigation amount and dates, fertilizer rates, tillage practices, irrigation technologies, etc.) and agricultural production (crop yield, biomass, etc.) on tomato, onion and cabbage during the dry season. Four different water lifting technologies - namely rope with pulley and bucket, rope and washer pump, solar pump and motor pump - were used for water withdrawal from shallow groundwater wells. The Soil and Water Assessment Tool (SWAT) and Agricultural Policy Environmental eXtender (APEX) models were used in an integrated manner to assess water resource potential and develop water use efficiency of vegetables, which is a relationship between amount of water applied and vegetable yield. The water use efficiency for each vegetable crops were translated into energy requirement as pumping hours and potential irrigable areas for the water lifting technologies. This integrated approach was found useful to optimize water and energy use for sustainable food production using small scale irrigation. The holistic approach will not only provide a significant contribution to achieving food self-sufficiency, but will also be effective for optimizing agricultural input. Keyword: small scale irrigation, integrated modeling, water lifting technology, East Africa

  7. Critical and Exponential Experiments on 19-Rod Clusters (R3 Fuel) in Heavy Water

    Energy Technology Data Exchange (ETDEWEB)

    Persson, R; Wikdahl, C E; Zadworski, Z

    1962-03-15

    Buckling measurements on clusters of 19 UO{sub 2} rods in heavy water have been performed in an exponential assembly and by means of substitution measurements in a critical facility. The material buckling was determined as a function of lattice pitch (range of V{sub mod} /V{sub fuel}: 7-22), internal spacing, void, and temperature (20 < T < 90 deg C). The change of diffusion coefficients (about 6-8 per cent) caused by voids was studied with single test fuel assemblies. The progressive substitution measurements have been analysed by means of a modified one-group perturbation theory in combination with an unconventional cell definition. The buckling differences between test and reference lattices are of the order of -1.0 to -3.5/m{sup 2}, The results of the exponential and the critical experiments are compared with similar measurements on the same kind of fuel at the Savannah River Laboratory. This comparison shows that the results of the various experiments agree quite well, whereas theoretical predictions fail in the extreme ranges.

  8. An Analysis of the Optimal Multiobjective Inventory Clustering Decision with Small Quantity and Great Variety Inventory by Applying a DPSO

    Science.gov (United States)

    Li, Meng-Hua

    2014-01-01

    When an enterprise has thousands of varieties in its inventory, the use of a single management method could not be a feasible approach. A better way to manage this problem would be to categorise inventory items into several clusters according to inventory decisions and to use different management methods for managing different clusters. The present study applies DPSO (dynamic particle swarm optimisation) to a problem of clustering of inventory items. Without the requirement of prior inventory knowledge, inventory items are automatically clustered into near optimal clustering number. The obtained clustering results should satisfy the inventory objective equation, which consists of different objectives such as total cost, backorder rate, demand relevance, and inventory turnover rate. This study integrates the above four objectives into a multiobjective equation, and inputs the actual inventory items of the enterprise into DPSO. In comparison with other clustering methods, the proposed method can consider different objectives and obtain an overall better solution to obtain better convergence results and inventory decisions. PMID:25197713

  9. Data gaps in evidence-based research on small water enterprises in developing countries.

    Science.gov (United States)

    Opryszko, Melissa C; Huang, Haiou; Soderlund, Kurt; Schwab, Kellogg J

    2009-12-01

    Small water enterprises (SWEs) are water delivery operations that predominantly provide water at the community level. SWEs operate beyond the reach of piped water systems, selling water to households throughout the world. Their ubiquity in the developing world and access to vulnerable populations suggests that these small-scale water vendors may prove valuable in improving potable water availability. This paper assesses the current literature on SWEs to evaluate previous studies and determine gaps in the evidence base. Piped systems and point-of-use products were not included in this assessment. Results indicate that SWES are active in urban, peri-urban and rural areas of Africa, Asia and Latin America. Benefits of SWEs include: no upfront connection fees; demand-driven and flexible to local conditions; and service to large populations without high costs of utility infrastructure. Disadvantages of SWEs include: higher charges for water per unit of volume compared with infrastructure-based utilities; lack of regulation; operation often outside legal structures; no water quality monitoring; increased potential for conflict with local utilities; and potential for extortion by local officials. No rigorous, evidence-based, peer-reviewed scientific studies that control for confounders examining the effectiveness of SWEs in providing potable water were identified.

  10. Quantum-Size Dependence of the Energy for Vacancy Formation in Charged Small Metal Clusters. Drop Model

    Science.gov (United States)

    Pogosov, V. V.; Reva, V. I.

    2018-04-01

    Self-consistent computations of the monovacancy formation energy are performed for Na N , Mg N , and Al N (12 < N ≤ 168) spherical clusters in the drop model for stable jelly. Scenarios of the Schottky vacancy formation and "bubble vacancy blowing" are considered. It is shown that the asymptotic behavior of the size dependences of the energy for the vacancy formation by these two mechanisms is different and the difference between the characteristics of a charged and neutral cluster is entirely determined by the difference between the ionization potentials of clusters and the energies of electron attachment to them.

  11. PRELIMINARY RESULTS OF QUALITY STUDY OF WATER FROM SMALL MICHALICE RESERVOIR ON WIDAWA RIVER

    Directory of Open Access Journals (Sweden)

    Mirosław Wiatkowski

    2014-10-01

    Full Text Available The paper presents an analysis of water quality of the small Michalice reservoir. A preliminary assessment of the reservoir water quality and its usability was made. The quality of water in the reservoir is particularly important as the main functions of the reservoir are agricultural irrigation, recreation and flood protection . The following physico-chemical parameters of the Widawa River were analyzed: NO3 -, NO2 -, NH4 +, PO4 3-, COD, water temperature, pH and electrolytic conductivity. Main descriptive statistical data were presented for the analyzed water quality indicators. The research results indicate that the reservoir contributed to the reduced concentrations of the following water quality indicators: nitrates, nitrites, phosphates, electrolytic conductivity and COD (in the outflowing water – St.3 in comparison to the water flowing into the reservoir – St.1. In the water flowing out of the Psurów reservoir higher values of the remaining indicators were observed if compared with the inflowing water. It was stated, as well, that analised waters are not vulnerable to nitrogen compounds pollution coming from the agricultural sources and are eutrophic. For purpose obtaining of the précised information about condition of Michalice reservoir water purity as well as river Widawa it becomes to continue the hydrological monitoring and water quality studies.

  12. Where Water is Oxidized to Dioxygen: Structure of the Photosynthetic Mn4Ca Cluster from X-ray Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Yano, Junko; Yano, Junko; Yachandra, Vittal K.

    2007-10-24

    Light-driven oxidation of water to dioxygen in plants, algae and cyanobacteria iscatalyzed within photosystem II (PS II) by a Mn4Ca cluster. Although the cluster has been studied by many different methods, the structure and the mechanism have remained elusive. X-ray absorption and emission spectroscopy and EXAFS studies have been particularly useful in probing the electronic and geometric structure, and the mechanism of the water oxidation reaction. Recent progress, reviewed here, includes polarized X-ray absorption spectroscopy measurements of PS II single crystals. Analysis of those results has constrained the Mn4Ca cluster geometry to a setof three similar high-resolution structures. The structure of the cluster from the present study is unlike either the 3.0 or 3.5 Angstrom-resolution X-ray structures or other previously proposed models. The differences between the models derived from X-rayspectroscopy and crystallography are predominantly because of damage to the Mn4Ca cluster by X-rays under the conditions used for structure determination by X-ray crystallography. X-ray spectroscopy studies are also used for studying the changes in the structure of the Mn4Ca catalytic center as it cycles through the five intermediate states known as the Si-states (i=0-4). The electronic structure of the Mn4Ca cluster has been studied more recently using resonant inelastic X-ray scattering spectroscopy (RIXS), in addition to the earlier X-ray absorption and emission spectroscopy methods. These studies are revealing that the assignment of formaloxidation states is overly simplistic. A more accurate description should consider the charge density on the Mn atoms that includes the covalency of the bonds and delocalization of the charge over the cluster. The geometric and electronic structure of the Mn4Ca cluster in the S-states derived from X-ray spectroscopy are leading to a detailed understanding of the mechanism of the O-O bond formation during the photosynthetic water

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

    Science.gov (United States)

    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

  14. ENVIRONMENTAL FACTORS AND CHEMICAL AND MICROBIOLOGICAL WATER QUALITY CONSTITUTENTS RELATED TO THE PRESENCE OF ENTERIC VIRUSES IN GROUND WATER FROM SMALL PUBLIC WATER SUPPLIES IN SOUTHEASTERN MICHIGAN

    Science.gov (United States)

    A study of small public ground-water-supply wells that produce water from discontinuous sand and gravel aquifers was done from July 1999 through July 2001 in southeastern Michigan. Samples were collected to determine the occurrence of viral pathogens and microbiological indicato...

  15. Water-soluble phosphine-protected Au9 clusters: Electronic structures and nuclearity conversion via phase transfer

    Science.gov (United States)

    Yao, Hiroshi; Tsubota, Shuhei

    2017-08-01

    In this article, isolation, exploration of electronic structures, and nuclearity conversion of water-soluble triphenylphosphine monosulfonate (TPPS)-protected nonagold (Au9) clusters are outlined. The Au9 clusters are obtained by the reduction of solutions containing TPPS and HAuCl4 and subsequent electrophoretic fractionation. Mass spectrometry and elemental analysis reveal the formation of [Au9(TPPS)8]5- nonagold cluster. UV-vis absorption and magnetic circular dichroism (MCD) spectra of aqueous [Au9(TPPS)8]5- are quite similar to those of [Au9(PPh3)8]3+ in organic solvent, so the solution-phase structures are likely similar for both systems. Simultaneous deconvolution analysis of absorption and MCD spectra demonstrates the presence of some weak electronic transitions that are essentially unresolved in the UV-vis absorption. Quantum chemical calculations for a model compound [Au9(pH3)8]3+ show that the possible (solution-phase) skeletal structure of the nonagold cluster has D2h core symmetry rather than C4-symmetrical centered crown conformation, which is known as the crystal form of the Au9 compound. Moreover, we find a new nuclearity conversion route from Au9 to Au8; that is, phase transfer of aqueous [Au9(TPPS)8]5- into chloroform using tetraoctylammonium bromide yields [Au8(TPPS)8]6- clusters in the absence of excess phosphine.

  16. Drinking Water Quality and Occurrence of Giardia in Finnish Small Groundwater Supplies

    Directory of Open Access Journals (Sweden)

    Tarja Pitkänen

    2015-08-01

    Full Text Available The microbiological and chemical drinking water quality of 20 vulnerable Finnish small groundwater supplies was studied in relation to environmental risk factors associated with potential sources of contamination. The microbiological parameters analyzed included the following enteric pathogens: Giardia and Cryptosporidium, Campylobacter species, noroviruses, as well as indicator microbes (Escherichia coli, intestinal enterococci, coliform bacteria, Clostridium perfringens, Aeromonas spp. and heterotrophic bacteria. Chemical analyses included the determination of pH, conductivity, TOC, color, turbidity, and phosphorus, nitrate and nitrite nitrogen, iron, and manganese concentrations. Giardia intestinalis was detected from four of the water supplies, all of which had wastewater treatment activities in the neighborhood. Mesophilic Aeromonas salmonicida, coliform bacteria and E. coli were also detected. None of the samples were positive for both coliforms and Giardia. Low pH and high iron and manganese concentrations in some samples compromised the water quality. Giardia intestinalis was isolated for the first time in Finland in groundwater wells of public water works. In Europe, small water supplies are of great importance since they serve a significant sector of the population. In our study, the presence of fecal indicator bacteria, Aeromonas and Giardia revealed surface water access to the wells and health risks associated with small water supplies.

  17. Simulation of water-energy fluxes through small-scale reservoir systems under limited data availability

    Science.gov (United States)

    Papoulakos, Konstantinos; Pollakis, Giorgos; Moustakis, Yiannis; Markopoulos, Apostolis; Iliopoulou, Theano; Dimitriadis, Panayiotis; Koutsoyiannis, Demetris; Efstratiadis, Andreas

    2017-04-01

    Small islands are regarded as promising areas for developing hybrid water-energy systems that combine multiple sources of renewable energy with pumped-storage facilities. Essential element of such systems is the water storage component (reservoir), which implements both flow and energy regulations. Apparently, the representation of the overall water-energy management problem requires the simulation of the operation of the reservoir system, which in turn requires a faithful estimation of water inflows and demands of water and energy. Yet, in small-scale reservoir systems, this task in far from straightforward, since both the availability and accuracy of associated information is generally very poor. For, in contrast to large-scale reservoir systems, for which it is quite easy to find systematic and reliable hydrological data, in the case of small systems such data may be minor or even totally missing. The stochastic approach is the unique means to account for input data uncertainties within the combined water-energy management problem. Using as example the Livadi reservoir, which is the pumped storage component of the small Aegean island of Astypalaia, Greece, we provide a simulation framework, comprising: (a) a stochastic model for generating synthetic rainfall and temperature time series; (b) a stochastic rainfall-runoff model, whose parameters cannot be inferred through calibration and, thus, they are represented as correlated random variables; (c) a stochastic model for estimating water supply and irrigation demands, based on simulated temperature and soil moisture, and (d) a daily operation model of the reservoir system, providing stochastic forecasts of water and energy outflows. Acknowledgement: This research is conducted within the frame of the undergraduate course "Stochastic Methods in Water Resources" of the National Technical University of Athens (NTUA). The School of Civil Engineering of NTUA provided moral support for the participation of the students

  18. Design, Construction, and Use of a Single Board Computer Beowulf Cluster: Application of the Small-Footprint, Low-Cost, InSignal 5420 Octa Board

    OpenAIRE

    Cusick, James J.; Miller, William; Laurita, Nicholas; Pitt, Tasha

    2014-01-01

    In recent years development in the area of Single Board Computing has been advancing rapidly. At Wolters Kluwer's Corporate Legal Services Division a prototyping effort was undertaken to establish the utility of such devices for practical and general computing needs. This paper presents the background of this work, the design and construction of a 64 core 96 GHz cluster, and their possibility of yielding approximately 400 GFLOPs from a set of small footprint InSignal boards created for just o...

  19. Structure of fullerene aggregates in pyridine/water solutions by small-angle neutron scattering

    International Nuclear Information System (INIS)

    Aksenov, V.L.; Belushkin, A.V.; Avdeev, M.V.; Rosta, L.; Mihailovic, D.; Mrzel, A.; Serdyuk, I.N.; Timchenko, A.A.

    2001-01-01

    Results of small-angle neutron scattering experiments on fullerenes (C 60 ) in pyridine/water solutions are reported. They confirm conclusions of the previous studies, in particular, dynamic light scattering experiments. Aggregates with characteristic radius of about 20 nm are formed in the solutions. The contrast variation using different combinations of protonated/deuterated components (water and pyridine) of the solutions points to the small pyridine content inside the aggregates. This fact testifies that the aggregates consist of a massive fullerene core covered by a thin pyridine shell

  20. On the application of the weak-beam technique to the determination of the sizes of small point-defect clusters in ion-irradiated copper

    International Nuclear Information System (INIS)

    Jenkins, M. L.

    1998-01-01

    We have made an analysis of the conditions necessary for the successful use of the weak-beam technique for identifying and characterizing small point-defect clusters in ion-irradiated copper. The visibility of small defects was found to depend only weakly on the magnitude of the beam-convergence. In general, the image sizes of small clusters were found to be most sensitive to the magnitude of Sa with the image sizes of some individual defects changing by large amounts with changes as small as 0.025 nm -1 . The most reliable information on the true defect size is likely to be obtained by taking a series of 5-9 micrographs with a systematic variation of deviation parameter from 0.2-0.3 nm -1 . This procedure allows size information to be obtained down to a resolution limit of about 0.5 nm for defects situated throughout a foil thickness of 60 nm. The technique has been applied to the determination of changes in the sizes of small defects produced by a low-temperature in-situ irradiation and annealing experiment

  1. Assessment of Heavy Metal Pollution in Macrophytes, Water and Sediment of a Tropical Wetland System Using Hierarchical Cluster Analysis Technique

    OpenAIRE

    , N. Kumar J.I.; , M. Das; , R. Mukherji; , R.N. Kumar

    2011-01-01

    Heavy metal pollution in aquatic ecosystems is becoming a global phenomenon because these metals are indestructible and most of them have toxic effects on living organisms. Most of the fresh water bodies all over the world are getting contaminated thus declining their suitability. Therefore, monitoring and assessment of such freshwater systems has become an environmental concern. This study aims to elucidate the useful role of the cluster analysis to assess the relationship and interdependenc...

  2. Two-surface Monte Carlo with basin hopping: quantum mechanical trajectory and multiple stationary points of water cluster.

    Science.gov (United States)

    Bandyopadhyay, Pradipta

    2008-04-07

    The efficiency of the two-surface monte carlo (TSMC) method depends on the closeness of the actual potential and the biasing potential used to propagate the system of interest. In this work, it is shown that by combining the basin hopping method with TSMC, the efficiency of the method can be increased by several folds. TSMC with basin hopping is used to generate quantum mechanical trajectory and large number of stationary points of water clusters.

  3. Piped water consumption in Ghana: A case study of temporal and spatial patterns of clean water demand relative to alternative water sources in rural small towns.

    Science.gov (United States)

    Kulinkina, Alexandra V; Kosinski, Karen C; Liss, Alexander; Adjei, Michael N; Ayamgah, Gilbert A; Webb, Patrick; Gute, David M; Plummer, Jeanine D; Naumova, Elena N

    2016-07-15

    Continuous access to adequate quantities of safe water is essential for human health and socioeconomic development. Piped water systems (PWSs) are an increasingly common type of water supply in rural African small towns. We assessed temporal and spatial patterns in water consumption from public standpipes of four PWSs in Ghana in order to assess clean water demand relative to other available water sources. Low water consumption was evident in all study towns, which manifested temporally and spatially. Temporal variability in water consumption that is negatively correlated with rainfall is an indicator of rainwater preference when it is available. Furthermore, our findings show that standpipes in close proximity to alternative water sources such as streams and hand-dug wells suffer further reductions in water consumption. Qualitative data suggest that consumer demand in the study towns appears to be driven more by water quantity, accessibility, and perceived aesthetic water quality, as compared to microbiological water quality or price. In settings with chronic under-utilization of improved water sources, increasing water demand through household connections, improving water quality with respect to taste and appropriateness for laundry, and educating residents about health benefits of using piped water should be prioritized. Continued consumer demand and sufficient revenue generation are important attributes of a water service that ensure its function over time. Our findings suggest that analyzing water consumption of existing metered PWSs in combination with qualitative approaches may enable more efficient planning of community-based water supplies and support sustainable development. Copyright © 2016 Elsevier B.V. All rights reserved.

  4. The influence of small-mammal burrowing activity on water storage at the Hanford Site

    International Nuclear Information System (INIS)

    Landeen, D.S.

    1994-01-01

    This paper summarizes the activities that were conducted in support of the long-term surface barrier development program by Westinghouse Hanford Company to determine the degree that small-mammal burrow systems affect the loss or retention of water in the soils at the Hanford Site in Washington state. An animal intrusion lysimeter facility was constructed, consisting of two outer boxes buried at grade, which served as receptacles for six animal intrusion lysimeters. Small burrowing animals common the Hanford Site were introduced over a 3- to 4-month period. Supplemental precipitation was added monthly to three of the lysimeters with a rainfall simulator (rainulator). Information collected from the five tests indicated that (1) during summer months, water was lost in all the lysimeters, including the supplemental precipitation added with the rainulator; and (2) during winter months, all lysimeters gained water. The data indicate little difference in the amount of water stored between control and animal lysimeters. The overall water loss was attributed to surface evaporation, a process that occurred equally in control and treatment lysimeters. Other causes of water loss are a result of (1) constant soil turnover and subsequent drying, and (2) burrow ventilation effects. This suggests that burrow systems will not contribute to any significant water storage at depth and, in fact, may enhance the removal of water from the soil

  5. Cluster-size entropy in the Axelrod model of social influence: Small-world networks and mass media

    Science.gov (United States)

    Gandica, Y.; Charmell, A.; Villegas-Febres, J.; Bonalde, I.

    2011-10-01

    We study the Axelrod's cultural adaptation model using the concept of cluster-size entropy Sc, which gives information on the variability of the cultural cluster size present in the system. Using networks of different topologies, from regular to random, we find that the critical point of the well-known nonequilibrium monocultural-multicultural (order-disorder) transition of the Axelrod model is given by the maximum of the Sc(q) distributions. The width of the cluster entropy distributions can be used to qualitatively determine whether the transition is first or second order. By scaling the cluster entropy distributions we were able to obtain a relationship between the critical cultural trait qc and the number F of cultural features in two-dimensional regular networks. We also analyze the effect of the mass media (external field) on social systems within the Axelrod model in a square network. We find a partially ordered phase whose largest cultural cluster is not aligned with the external field, in contrast with a recent suggestion that this type of phase cannot be formed in regular networks. We draw a q-B phase diagram for the Axelrod model in regular networks.

  6. Communication: electron transfer mediated decay enabled by spin-orbit interaction in small krypton/xenon clusters.

    Science.gov (United States)

    Zobel, J Patrick; Kryzhevoi, Nikolai V; Pernpointner, Markus

    2014-04-28

    In this work we study the influence of relativistic effects, in particular spin-orbit coupling, on electronic decay processes in KrXe2 clusters of various geometries. For the first time it is shown that inclusion of spin-orbit coupling has decisive influence on the accessibility of a specific decay pathway in these clusters. The radiationless relaxation process is initiated by a Kr 4s ionization followed by an electron transfer from xenon to krypton and a final second ionization of the system. We demonstrate the existence of competing electronic decay pathways depending in a subtle way on the geometry and level of theory. For our calculations a fully relativistic framework was employed where omission of spin-orbit coupling leads to closing of two decay pathways. These findings stress the relevance of an adequate relativistic description for clusters with heavy elements and their fragmentation dynamics.

  7. Burnout data for flow of boiling water in vertical round ducts, annuli and rod clusters

    International Nuclear Information System (INIS)

    Becker, Kurt M.; Hernborg, Gunnar; Bode, Manfred; Eriksson, O.

    1965-01-01

    The present report contains the tables of the burnout data obtained for flow in vertical channels at the Heat Engineering Laboratory of AB Atomenergi in Sweden. The data covers measurements in round ducts, annuli, 3-rod and 7-rod clusters

  8. Burnout data for flow of boiling water in vertical round ducts, annuli and rod clusters

    Energy Technology Data Exchange (ETDEWEB)

    Becker, Kurt M; Hernborg, Gunnar; Bode, Manfred; Eriksson, O

    1965-07-01

    The present report contains the tables of the burnout data obtained for flow in vertical channels at the Heat Engineering Laboratory of AB Atomenergi in Sweden. The data covers measurements in round ducts, annuli, 3-rod and 7-rod clusters.

  9. Analysis of environmental issues related to small-scale hydroelectric development. III. Water level fluctuation

    Energy Technology Data Exchange (ETDEWEB)

    Hildebrand, S.G. (ed.)

    1980-10-01

    Potential environmental impacts in reservoirs and downstream river reaches below dams that may be caused by the water level fluctuation resulting from development and operation of small scale (under 25MW) hydroelectric projects are identified. The impacts discussed will be of potential concern at only those small-scale hydroelectric projects that are operated in a store and release (peaking) mode. Potential impacts on physical and chemical characteristics in reservoirs resulting from water level fluctuation include resuspension and redistribution of bank and bed sediment; leaching of soluble organic matter from sediment in the littoral zone; and changes in water quality resulting from changes in sediment and nutrient trap efficiency. Potential impacts on reservoir biota as a result of water level fluctuation include habitat destruction and the resulting partial or total loss of aquatic species; changes in habitat quality, which result in reduced standing crop and production of aquatic biota; and possible shifts in species diversity. The potential physical effects of water level fluctuation on downstream systems below dams are streambed and bank erosion and water quality problems related to resuspension and redistribution of these materials. Potential biological impacts of water level fluctuation on downstream systems below dams result from changes in current velocity, habitat reduction, and alteration in food supply. These alterations, either singly or in combination, can adversely affect aquatic populations below dams. The nature and potential significance of adverse impacts resulting from water level fluctuation are discussed. Recommendations for site-specific evaluation of water level fluctuation at small-scale hydroelectric projects are presented.

  10. Structure and stability of small Li2 +(X2Σ+ g )-Xen (n = 1-6) clusters

    Science.gov (United States)

    Saidi, Sameh; Ghanmi, Chedli; Berriche, Hamid

    2014-04-01

    We have studied the structure and stability of the Li2 +(X2Σ+ g )Xe n ( n = 1-6) clusters for special symmetry groups. The potential energy surfaces of these clusters, are described using an accurate ab initio approach based on non-empirical pseudopotential, parameterized l-dependent polarization potential and analytic potential forms for the Li+Xe and Xe-Xe interactions. The pseudopotential technique has reduced the number of active electrons of Li2 +(X2Σ+ g )-Xe n ( n = 1-6) clusters to only one electron, the Li valence electron. The core-core interactions for Li+Xe are included using accurate CCSD(T) potential fitted using the analytical form of Tang and Toennies. For the Xe-Xe potential interactions we have used the analytical form of Lennard Jones (LJ6 - 12). The potential energy surfaces of the Li2 +(X2Σ+ g )Xe n ( n = 1-6) clusters are performed for a fixed distance of the Li2 +(X2Σ+ g ) alkali dimer, its equilibrium distance. They are used to extract information on the stability of the Li2 +(X2Σ+ g Xe n ( n = 1-6) clusters. For each n, the stability of the different isomers is examined by comparing their potential energy surfaces. Moreover, we have determined the quantum energies ( D 0), the zero-point-energies (ZPE) and the ZPE%. To our best knowledge, there are neither experimental nor theoretical works realized for the Li2 +(X2Σ+ g Xe n ( n = 1-6) clusters, our results are presented for the first time.

  11. Radiation clusters formation and evolution in FCC metals at low-temperature neutron irradiation up to small damage fluences

    International Nuclear Information System (INIS)

    Kozlov, A.V.; Shcherbakov, E.N.; Asiptsov, O.I.; Skryabin, L.A.; Portnykh, I.A.

    2006-01-01

    Methods of transmission electron microscopy and precision size measurements are used to study the formation of radiation-induced clusters in FCC metals (Ni, Pt, austenitic steels EhI-844, ChS-68) irradiated with fast neutron (E>0.1 MeV) fluences from 7 x 10 21 up to 3.5 x 10 22 m -2 at a temperature of 310 K. Using statistical thermodynamic methods the process of radiation clusters formation and evolution is described quantitatively. The change in the concentration of point defects under irradiation as well as size variations of irradiated specimens on annealing are calculated [ru

  12. Role of small-scale independent providers in water and sanitation

    NARCIS (Netherlands)

    M.P. van Dijk (Meine Pieter)

    2008-01-01

    textabstractSmall-scale independent providers (SSIPs) and households are good for 10–69% of the household water supply and sometimes up to 95% of the sanitation solutions in cities in developing countries. Different types of SSIP can be distinguished. They could be allowed to make a more important

  13. Influence of soil and water conservation techniques on yield of small ...

    African Journals Online (AJOL)

    The study determined the application of soil and water conservation techniques in relation to yield of small-holder swamp rice farmers in Imo State, Nigeria in 2009. Specifically, the socio-economic characteristics of the farmer were described, their influence on the application of the techniques examined and relationship of ...

  14. The Costs of Small Drinking Water Systems Removing Arsenic from Groundwater

    Science.gov (United States)

    Between 2003 and 2011, EPA conducted an Arsenic Demonstration Program whereby the Agency purchased, installed and evaluated the performance and cost of 50 small water treatment systems scattered across the USA. A major goal of the program was to collect high-quality cost data (c...

  15. Design characteristics for pressurized water small modular nuclear power reactors with focus on safety

    Energy Technology Data Exchange (ETDEWEB)

    Kani, Iraj Mahmoudzadeh [Tehran Univ. (Iran, Islamic Republic of). Civil Faculty; Zandieh, Mehdi [Tehran Univ. (Iran, Islamic Republic of). Civil Faculty; International Univ. of Imam Khomeini (Iran, Islamic Republic of). Architecture Faculty; Abadi, Saeed Kheirollahi Hossein [International Univ. of Imam Khomeini (Iran, Islamic Republic of). Architecture Faculty

    2016-05-15

    Small Modular Reactors (SMRs) are a technology, attracting attention. Light water SMR possess an upgraded design case and emphasize the significance of integral models. Beside of these advantages, SMRs has faced numerous challenges, e.g. licensing, cost/investment, safety and security observation, social and environmental issues in building new plants.

  16. 4 The Impact of Small scale Mining on Irrigation Water.cdr

    African Journals Online (AJOL)

    user

    has over the years created numerous employment, especially, in rural areas where there are limited formal sector jobs ... Small scale mining is a major threat to water resources and agricultural ..... upstream with a mean value of 49.8mg/l.

  17. Designing Decentralized Water and Electricity Supply System for Small Recreational Facilities in the South of Russia

    Science.gov (United States)

    Kasharin, D. V.

    2017-11-01

    The article tackles the issues of designing seasonal water and power supply systems for small recreational facilities in the south of Russia based on intelligent decision support systems. The paper proposes modular prefabricated shell water and power supply works (MPSW&PW) along with energy-efficient standalone water-treatment plants as the principal facilities compliant with the environmental and infrastructural requirements applied to specially protected areas and ensuring the least possible damage to the environment due to a maximum possible use of local construction materials characterized by impressive safety margins in highly seismic environments. The task of designing water and power supply systems requires the consideration of issues pertaining to the development of an intelligent GIS-based system for the selection of water intake sites that facilitate automation of data-processing systems using a priori scanning methods with a variable step and random directions. The paper duly addresses such issues and develops parameterized optimization algorithms for MPSW&PW shell facilities. It equally provides the substantiation of water-treatment plants intelligent design based on energy recovery reverse osmosis and nanofiltration plants that enhance the energy efficiency of such plants serving as the optimum solution for the decentralized water supply of small recreational facilities from renewable energy sources.

  18. Appropriate technology for rural India - solar decontamination of water for emergency settings and small communities.

    Science.gov (United States)

    Kang, Gagandeep; Roy, Sheela; Balraj, Vinohar

    2006-09-01

    A commercial solar water heating system was evaluated for its effectiveness in decontaminating drinking water with a view to use in emergency situations. A total of 18 seeding experiments carried out over 6 months with 10(5) to 10(7)Escherichia coli/ml showed that the solar heater produced 125 l of bacteriologically safe water in 4 h when the ambient temperature was above 30 degrees C, with a holding time of at least 2 h. The solar water heating system is inexpensive, easy to transport and set up and could provide safer drinking water for 50 people a day. It would be effective in the decrease and prevention of waterborne disease in emergency situations, and is appropriate for use in small communities.

  19. Environmental impacts of small dams on agriculture and ground water development: a case study of Khan pur Dam, Pakistan

    International Nuclear Information System (INIS)

    Ejaz, N.; Shahmim, M.A.; Elahi, A.; Khan, N.M.

    2012-01-01

    The water scarcity issues are increasing through out the world. Pakistan is also facing water crises and its water demands are increasing every day. During this research it is investigated that small dams are playing an important role for the sustainability of groundwater and agriculture. The main objective of this study was to assess the environmental impacts of small dam on agricultural and ground water. Proper planning and management of small dams may improve the sustainable agriculture in Pakistan. It is also concluded that small dams are significantly contributing towards economy, environment, local climate, recreational activities and crop production. Small dams can also be utilized for the production of electricity at local level. On the other hand, water management issues can be resolved by the involvement of local farmer's associations. Water losses through seepage, unlined channels and old irrigation methods are most critical in developing world. Considering the overall positive environmental impacts, construction of small dams must be promoted. (author)

  20. Stomatal clustering in Begonia associates with the kinetics of leaf gaseous exchange and influences water use efficiency.

    Science.gov (United States)

    Papanatsiou, Maria; Amtmann, Anna; Blatt, Michael R

    2017-04-01

    Stomata are microscopic pores formed by specialized cells in the leaf epidermis and permit gaseous exchange between the interior of the leaf and the atmosphere. Stomata in most plants are separated by at least one epidermal pavement cell and, individually, overlay a single substomatal cavity within the leaf. This spacing is thought to enhance stomatal function. Yet, there are several genera naturally exhibiting stomata in clusters and therefore deviating from the one-cell spacing rule with multiple stomata overlaying a single substomatal cavity. We made use of two Begonia species to investigate whether clustering of stomata alters guard cell dynamics and gas exchange under different light and dark treatments. Begonia plebeja, which forms stomatal clusters, exhibited enhanced kinetics of stomatal conductance and CO2 assimilation upon light stimuli that in turn were translated into greater water use efficiency. Our findings emphasize the importance of spacing in stomatal clusters for gaseous exchange and plant performance under environmentally limited conditions. © The Author 2017. Published by Oxford University Press on behalf of the Society for Experimental Biology.

  1. [Ecological Effects of Algae Blooms Cluster: The Impact on Chlorophyll and Photosynthesis of the Water Hyacinth].

    Science.gov (United States)

    Liu, Guo-feng; He, Jun; Yang, Yi-zhong; Han, Shi-qun

    2015-08-01

    The response of chlorophyll and photosynthesis of water hyacinth leaves in different concentrations of clustered algae cells was studied in the simulation experiment, and the aim was to reveal the mechanism of the death of aquatic plants during algae blooms occurred through studying the physiological changes of the macrophytes, so as to play the full function of the ecological restoration of the plants. And results showed the dissolved oxygen quickly consumed in root zone of aquatic plants after algae blooms gathered and showed the lack of oxygen (DO algae cell died and concentration of DTN in treatment 1 and 2 were 44.49 mg x L(-1) and 111.32 mg x L(-1), and the content of DTP were 2.57 mg x L(-1) and 9.10 mg x L(-1), respectively. The NH4+ -N concentrations were as high as 32.99 mg x L(-1) and 51.22 mg x L(-1), and the root zone with the anoxia, strong reducing, higher nutrients environment had a serious stress effects to the aquatic plants. The macrophytes photosynthesis reduced quickly and the plant body damaged with the intimidation of higher NH4+ -N concentration (average content was 45.6 mg x L(-1)) and hypoxia after algae cell decomposed. The average net photosynthesis rate, leaf transpiration rate of the treatment 2 reduced to 3.95 micromol (M2 x S)(-1), 0.088 micromol x (m2 x s)(-1), and only were 0.18 times, 0.11 times of the control group, respectively, at the end of the experiment, the control group were 22 micromol x (m2 x s)(-1), 0.78 micromol x (M2 x s)(-1). Results indicated the algae bloom together had the irreversible damage to the aquatic plants. Also it was found large amounts of new roots and the old roots were dead in the treatment 1, but roots were all died in the treatment 2, and leaves were yellow and withered. Experiment results manifested that the serious environment caused by the algae blooms together was the main reason of the death of aquatic plants during the summer. So in the practice of ecological restoration, it should avoid the

  2. Multivariate multiscale complex network analysis of vertical upward oil-water two-phase flow in a small diameter pipe.

    Science.gov (United States)

    Gao, Zhong-Ke; Yang, Yu-Xuan; Zhai, Lu-Sheng; Dang, Wei-Dong; Yu, Jia-Liang; Jin, Ning-De

    2016-02-02

    High water cut and low velocity vertical upward oil-water two-phase flow is a typical complex system with the features of multiscale, unstable and non-homogenous. We first measure local flow information by using distributed conductance sensor and then develop a multivariate multiscale complex network (MMCN) to reveal the dispersed oil-in-water local flow behavior. Specifically, we infer complex networks at different scales from multi-channel measurements for three typical vertical oil-in-water flow patterns. Then we characterize the generated multiscale complex networks in terms of network clustering measure. The results suggest that the clustering coefficient entropy from the MMCN not only allows indicating the oil-in-water flow pattern transition but also enables to probe the dynamical flow behavior governing the transitions of vertical oil-water two-phase flow.

  3. Using self-consistent Gibbs free energy surfaces to calculate size distributions of neutral and charged clusters for the sulfuric acid-water binary system

    Science.gov (United States)

    Smith, J. A.; Froyd, K. D.; Toon, O. B.

    2012-12-01

    We construct tables of reaction enthalpies and entropies for the association reactions involving sulfuric acid vapor, water vapor, and the bisulfate ion. These tables are created from experimental measurements and quantum chemical calculations for molecular clusters and a classical thermodynamic model for larger clusters. These initial tables are not thermodynamically consistent. For example, the Gibbs free energy of associating a cluster consisting of one acid molecule and two water molecules depends on the order in which the cluster was assembled: add two waters and then the acid or add an acid and a water and then the second water. We adjust the values within the tables using the method of Lagrange multipliers to minimize the adjustments and produce self-consistent Gibbs free energy surfaces for the neutral clusters and the charged clusters. With the self-consistent Gibbs free energy surfaces, we calculate size distributions of neutral and charged clusters for a variety of atmospheric conditions. Depending on the conditions, nucleation can be dominated by growth along the neutral channel or growth along the ion channel followed by ion-ion recombination.

  4. Analysis of change of retention capacity of a small water reservoir

    Science.gov (United States)

    Výleta, R.; Danáčová, M.; Valent, P.

    2017-10-01

    This study is focused on the analysis of the changes of retention capacity of a small water reservoir induced by intensive erosion and sedimentation processes. The water reservoir is situated near the village of Vrbovce in the Western part of Slovakia, and the analysis is carried out for a period 2008-2017. The data used to build a digital elevation model (DEM) of the reservoir’s bed came from a terrain measurement, utilizing an acoustic Doppler current profiler (ADCP) to measure the water depth in the reservoir. The DEM was used to quantify the soil loss from agricultural land situated within the basin of the reservoir. The ability of the water reservoir to transform a design flood with a return period of 100 years is evaluated for both design (2008) and current conditions (2017). The results show that the small water reservoir is a subject to siltation, with sediments comprised of fine soil particles transported from nearby agricultural land. The ability of the water reservoir to transform a 100-year flood has not changed significantly. The reduction of the reservoir’s retention capacity should be systematically and regularly monitored in order to adjust its operational manual and improve its efficiency.

  5. Stability and mobility of self-interstitials and small interstitial clusters in α-iron: ab initio and empirical potential calculations

    International Nuclear Information System (INIS)

    Willaime, F.; Fu, C.C.; Marinica, M.C.; Dalla Torre, J.

    2005-01-01

    The stability and mobility of self-interstitials and small interstitial clusters, I n , in α-Fe is investigated by means of calculations performed in the framework of the density functional theory using the SIESTA code. The mono-, di- and tri-interstitials are shown to be made of (parallel) dumbbells and to migrate by nearest-neighbor translation-rotation jumps, according to Johnson's mechanism. The orientation of the dumbbells becomes energetically more favourable for I 5 and larger clusters. The performance of a semi-empirical potential recently developed for Fe, including ab initio self-interstitial data in the fitted properties, is evaluated over the present results. The superiority over previous semi-empirical potentials is confirmed. Finally the impact of the present results on the formation mechanism of loops, observed experimentally in α-Fe is discussed

  6. Size selected metal clusters

    Indian Academy of Sciences (India)

    First page Back Continue Last page Overview Graphics. The Optical Absorption Spectra of Small Silver Clusters (5-11) ... Soft Landing and Fragmentation of Small Clusters Deposited in Noble-Gas Films. Harbich, W.; Fedrigo, S.; Buttet, J. Phys. Rev. B 1998, 58, 7428. CO combustion on supported gold clusters. Arenz M ...

  7. Probing the structure and dynamics of cage-like clusters: from water to Met-Cars

    International Nuclear Information System (INIS)

    Castleman, A.W. Jr.

    1995-01-01

    Our recent work on metal compounds led to the discovery of a new class of metal-carbon clusters which are of finite size and have specific geometry, but exhibit varying electronic character because of the different metals of which they can be comprised. We term these metallo-carbohedrenes or Met-Cars for short. This paper reviews the progress made in elucidating the structures if these two classes of clusters which seem to be quite different, but have some interesting common features involving structural considerations. (orig.)

  8. Hydrogen storage in N- and B-doped graphene decorated by small platinum clusters: A computational study

    Science.gov (United States)

    Chen, I.-Nan; Wu, Shiuan-Yau; Chen, Hsin-Tsung

    2018-05-01

    In this work, we perform density functional theory (DFT) calculations to investigate the hydrogen adsorption on Pt4 cluster supported on pristine, B-, and N-doped graphene sheets. It is found that the doping B or N atom in the graphene could enhance the interaction between the Pt4 cluster and the supporting substrate. The first H2 molecule is found to be dissociative chemisorption on the three substrates. Further, dissociative and molecular adsorption of multiple H2 molecules are co-adsorbed on the three substrates. In addition, the interaction between Pt4(H2)x and the substrate is illustrated for the stability of Pt4(H2)x on the substrate. AIMD simulation is also performed to verify the stability and hydrogen storage. Accordingly, the B-graphene is predicted to be the most potential materials for hydrogen storage among these three materials.

  9. Metal balance shift induced in small fresh water fish by several environmental stresses

    International Nuclear Information System (INIS)

    Yukawa, Masae; Iso, Hiroyuki; Kodama, Kumiko; Imaseki, Hitoshi; Aoki, Kazuko; Ishikawa, Yuji

    2005-01-01

    Balance of essential elements in organisms might be changed by environmental stresses. Small fresh water fish, Medaka, was burdened with X-ray irradiation (total dose: 17 Gy), keeping in salty water (70% NaCl of sea water) and keeping in metal containing water (10 ppm of Cr and Co). These stresses are not lethal doses. Essential elements in liver, gall bladder, kidney, spleen, heart and brain in the stress-loaded fish were measured by PIXE method and compared with a control fish to determine the effect of the stresses. Various changes of the elemental contents were observed. Effect of X-ray irradiation was the smallest among the stresses. Relatively high content elements such as P, S, Cl and K were hardly affected with the stresses examined in this work. The effect of Cr on the metal balance seems to be larger than the other stresses. As PIXE method can analyze many elements in a small sample simultaneously, change of elemental distribution in small organisms induced by environmental stresses can be determined readily. (author)

  10. Effect of water purification process in radioactive content: analysis on small scale purification plants

    International Nuclear Information System (INIS)

    Lopez del Rio, H.; Quiroga S, J. C.; Davila R, J. I.; Mireles G, F.

    2009-10-01

    Water from small scale purification plants is a low cost alternative for consumers in comparison to the bottled commercial presentations. Because of its low cost per liter, the consumption of this product has increased in recent years, stimulating in turn the installation of purification systems for these small businesses. The purpose of this study was to estimate the efficiency of small scale purification systems located in the cities of Zacatecas and Guadalupe, Zacatecas, to reduce the radioactive content of water. It was measured the total alpha and beta activity in water samples of entry and exit to process, through the liquid scintillation technique. In general it was observed that the process is more efficient in removing alpha that beta activity. The fraction of total alpha activity removed varied between 27 and 100%, while between 0 and 77% of the total beta activity was removed by the analyzed plants. In all cases, the total radioactivity level was lower than the maximum permissible value settled by the official mexican standard for drinking water. (Author)

  11. Collision induced fragmentation dynamics of small metallic clusters; Dynamique de fragmentation induite par collision de petits agregats metalliques

    Energy Technology Data Exchange (ETDEWEB)

    Picard, Y

    1999-04-15

    The goal of this work is the complete analysis of the fragmentation of alkali clusters (Na{sub n}{sup +} (n < 10), NaK{sup +} and K{sub 2}{sup +}) induced by collision with light atomic (He) or molecular (H{sub 2}) targets. The main point is to study how the energy is transmitted to the cluster during the collision and how this energy is shared among the various degrees of freedom of the system and leads to its fragmentation. Two types of interactions govern the collision induced dissociation processes: on one hand, the electronic mechanisms where the target perturbs the electronic cloud and brings the molecule into a dissociative state, and on the other hand, the impulsive mechanisms where the momentum transferred to the atomic cores leads to the rotational-vibrational dissociation of the molecule. The experimental procedure is based on the measurement of the velocity vectors of the outgoing fragments detected in coincidence. This allows to reconstruct the full kinematics of the fragmentation and to separate and characterize for the first time the two types of interactions. The two basic mechanisms of collision induced dissociation are then clearly resolved for the diatomic molecule Na{sub 2}{sup +}. For the heteronuclear molecular ion NaK{sup +}, it is shown that the dissociation process is due to a combination of electronic and impulsive mechanisms in some of the dissociation pathways. The extension to the study of metallic clusters Na{sub n}{sup +} (n < 10) fragmentation shows the role and the relative importance of the electronic and impulsive mechanisms and their evolution with the cluster size. The complete analysis of Na{sub 3}{sup +} multi-fragmentation is also presented. (author)

  12. Morphology and magnetism of Fe monolayers and small Fen clusters (n 2-19) supported on the Ni(111) surface

    International Nuclear Information System (INIS)

    Longo, R C; MartInez, E; Dieguez, O; Vega, A; Gallego, L J

    2007-01-01

    Using the modified embedded atom model in conjunction with a self-consistent tight-binding method, we investigated the lowest-energy structures of Fe monolayers and isolated Fe n clusters (n = 2-19) supported on the Ni(111) surface. In keeping with experimental findings, our calculations predict that the atoms of the monolayer occupy face-centred cubic (fcc) rather than hexagonal close-packed (hcp) sites. Likewise in agreement with experiment we found that Fe layers stack with a pseudomorphic fcc structure up to two monolayers, beyond which they stack as bcc(110). The structures of supported Fe clusters are predicted to be two-dimensional islands maximizing the number of nearest-neighbour bonds among the adsorbed Fe atoms, and their average magnetic moments per atom decrease towards that of the supported Fe monolayer almost monotonically as n increases. Finally, a pair of Fe 3 clusters on Ni(111) were found to exhibit virtually no interaction with each other even when separated by only one atomic row, i.e. so long as they do not coalesce they retain their individual magnetic properties

  13. Photo fragmentation dynamics of small argon clusters and biological molecular: new tools by trapping and vectorial correlation

    International Nuclear Information System (INIS)

    Lepere, V.

    2006-09-01

    The present work concerns the building up of a complex set-up whose aim being the investigation of the photo fragmentation of ionised clusters and biological molecules. This new tool is based on the association of several techniques. Two ion sources are available: clusters produced in a supersonic beam are ionised by 70 eV electrons while ions of biological interest are produced in an 'electro-spray'. Ro-vibrational cooling is achieved in a 'Zajfman' electrostatic ion trap. The lifetime of ions can also be measured using the trap. Two types of lasers are used to excite the ionised species: the femtosecond laser available at the ELYSE facilities and a nanosecond laser. Both lasers have a repetition rate of 1 kHz. The neutral and ionised fragments are detected in coincidence using a sophisticated detection system allowing time and localisation of the various fragments to be determined. With such a tool, I was able to investigate in details the fragmentation dynamics of ionised clusters and bio-molecules. The first experiments deal with the measurement of the lifetime of the Ar 2+ dimer II(1/2)u metastable state. The relative population of this state was also determined. The Ar 2+ and Ar 3+ photo-fragmentation was then studied and electronic transitions responsible for their dissociation identified. The detailed analysis of our data allowed to distinguish the various fragmentation mechanisms. Finally, a preliminary investigation of the protonated tryptamine fragmentation is presented. (author)

  14. Measurement of evaporative water loss in small animals by dew-point hygrometry.

    Science.gov (United States)

    Bernstein, M H; Hudson, D M; Stearns, J M; Hoyt, R W

    1977-08-01

    This paper presents the procedures and equations to be utilized for measurement of evaporative water loss (mw), by use of the dew-point hygrometer, in small animals exposed to air containing water vapor in an open-flow system. The system accounted accurately for the water evaporated from a bubble flask. In addition, hygrometric measurements of pulmocutaneous mw in pigeons (Columba livia, mean mass 0.31 kg) agreed closely with simultaneous gravimetric measurements, utilizing a desiccant in the sample stream, in a manner independently of air temperature (Ta, 20 or 40 degrees C), ambient water vapor pressure (PW, 4-16 10(2) Pa), or mw (5-66 mg-min-1). Evaporation in pigeons was independent of PW at 20 degrees C, but increased with decreasing PW at 40 degrees C, suggesting differences in ventilatory adjustments to changes in PW at the two temperatures.

  15. Heat transfer with water in forced convection without boiling in small diameter tubes

    International Nuclear Information System (INIS)

    Ricque, Roger; Siboul, Roger

    1969-01-01

    This note presents the measurements performed for the establishment of an empirical heat transfer law for water in forced convection without boiling in small diameter tubes (2 and 4 mm), with high flow velocity and strong heat flux, and for relatively low fluid temperatures. A correlation of experimental points is obtained with a very small maximum dispersion: Nu fl = 0,0092 Re fl 0,88 Pr 0,5 (μ fl /μ p ) 0,14 . A correlation for the fiction coefficient is also presented [fr

  16. Theoretical simulation of small scale psychometric solar water desalination system in semi-arid region

    International Nuclear Information System (INIS)

    Shatat, Mahmoud; Omer, Siddig; Gillott, Mark; Riffat, Saffa

    2013-01-01

    Many countries around the world suffer from water scarcity. This is especially true in remote and semi-arid regions in the Middle East and North Africa (MENA) where per capita water supplies decline as populations increase. This paper presents the results of a theoretical simulation of an affordable small scale solar water desalination plant using the psychometric humidification and dehumidification process coupled with an evacuated tube solar collector with an area of about 2 m 2 . A mathematical model was developed to describe the system's operation. Then a computer program using Simulink Matlab software was developed to provide the governing equations for the theoretical calculations of the humidification and dehumidification processes. The experimental and theoretical values for the total daily distillate output were found to be closely correlated. After the experimental calibration of the mathematical model, a model simulating solar radiation under the climatic conditions in the Middle East region proved that the performance of the system could be improved to produce a considerably higher amount of fresh water, namely up to 17.5 kg/m 2 day. This work suggests that utilizing the concept of humidification and dehumidification, a compact water desalination unit coupled with solar collectors would significantly increase the potable water supply in remote area. It could be a unique solution of water shortages in such areas. -- Highlights: • An affordable small scale desalination system is proposed. • A mathematical model of the desalination system is developed and programmed using Matlab Simulink. • The model describes the psychometric process based on humidification and dehumidification. • The model is used in optimal selection of elements and operating conditions for solar desalination system. • The use of solar water desalination contributes significantly to reducing global warming

  17. Analysis of mixed nitric oxide - Water clusters by complementary ionization methods

    Czech Academy of Sciences Publication Activity Database

    Šmídová, Daniela; Lengyel, Jozef; Kočišek, Jaroslav; Pysanenko, Andriy; Fárník, Michal

    2017-01-01

    Roč. 421, OCT 2017 (2017), s. 144-149 ISSN 1387-3806 R&D Projects: GA ČR(CZ) GA17-04068S Institutional support: RVO:61388955 Keywords : Cluster mass spectrometry * Atmospheric aerosols * Electron attachment Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 1.702, year: 2016

  18. The influence of small mammal burrowing activity on water storage at the Hanford Site

    International Nuclear Information System (INIS)

    Landeen, D.S.

    1994-09-01

    The amount and rate at which water may penetrate a protective barrier and come into contact with buried radioactive waste is a major concern. Because burrowing animals eventually will reside on the surface of any protective barrier, the effect these burrow systems may have on the loss or retention of water needs to be determined. The first section of this document summarizes the known literature relative to small mammals and the effects that burrowing activities have on water distribution, infiltration, and the overall impact of burrows on the ecosystem. Topics that are summarized include burrow air pressures, airflow, burrow humidity, microtopography, mounding, infiltration, climate, soil evaporation, and discussions of large pores relative to water distribution. The second section of this document provides the results of the study that was conducted at the Hanford Site to determine what effect small mammal burrows have on water storage. This Biointrusion task is identified in the Permanent Isolation Surface Barrier Development Plan in support of protective barriers. This particular animal intrusion task is one part of the overall animal intrusion task identified in Animal Intrusion Test Plan

  19. Linking seasonal surface water dynamics with methane emissions and export from small, forested wetlands

    Science.gov (United States)

    Hondula, K. L.; Palmer, M.

    2017-12-01

    One of the biggest uncertainties about global methane sources and sinks is attributed to uncertainties regarding wetland area and its dynamics. This is exacerbated by confusion over the role of small, shallow water bodies like Delmarva bay wetlands that could be categorized as both wetlands and ponds. These small inland water bodies are often poorly quantified due to their size, closed forest canopies, and inter- and intra-annual variability in surface water extent. We are studying wetland-rich areas on the Delmarva Peninsula in the U.S. mid-Atlantic to address this uncertainty at the scale of individual wetland ecosystems ( 1m depth). We estimated the size and temporal variability of the methane emissions source area by combining these measurements with daily estimates of the extent of surface water inundation derived from water level monitoring and a high-resolution digital elevation model. This knowledge is critical for informing land use decisions (e.g. restoring wetlands specifically for climate mitigation), the jurisdiction of environmental policies in the US, and for resolving major outstanding discrepancies in our understanding of the global methane budget.

  20. Developing Support Systems for Supporting Entrepreneurs and Small Business in Agrotechnology in Kluang, Johor : A Proposal Using the Cluster Based Approach

    OpenAIRE

    Chieng, Ngee Yew Clifford

    2013-01-01

    The aim of this report is to conduct a study on a proposal to develop support systems for entrepreneurs and small businesses in agrotechnology (“Proposal”). The study of the Proposal will include the use of a cluster-based approach to evaluate and guide the planned development of three pieces of land (“Proposed Land”) with a total combined area of approximately 60 acres in the district of Kluang, Johor, Malaysia. This report will begin with an overview and an analysis of the agriculture secto...

  1. The effects of charge, polymerization, and cluster size on the diffusivity of dissolved Si species in pore water

    Science.gov (United States)

    Yokoyama, Tadashi; Sakuma, Hiroshi

    2018-03-01

    Silicon (Si) is the most abundant cation in crustal rocks. The charge and degree of polymerization of dissolved Si significantly change depending on solution pH and Si concentration. We used molecular dynamics (MD) simulations to predict the self-diffusion coefficients of dissolved Si, DSi, for 15 monomeric and polymeric species at ambient temperature. The results showed that DSi decreased with increasing negative charge and increasing degree of polymerization. The relationship between DSi and charge (Z) can be expressed by DSi/10-6 = 2.0 + 9.8e0.47Z, and that between DSi and number of polymerization (NSi) by DSi/10-6 = 9.7/NSi0.56. The results also revealed that multiple Si molecules assembled into a cluster and D decreased as the cluster size increased. Experiments to evaluate the diffusivity of Si in pore water revealed that the diffusion coefficient decreased with increasing Si concentration, a result consistent with the MD simulations. Simulation results can now be used to quantitatively assess water-rock interactions and water-concrete reactions over a wide range of environmentally relevant conditions.

  2. Quality Improvement of a Small Water Supply. A Practical Application of a Full System of Nanofiltration

    Directory of Open Access Journals (Sweden)

    R. Marin Galvin

    2013-04-01

    Full Text Available The THM level in the Spanish drinking water is limited to less than 0.100 mg/L, due to its potential toxicological effect on humans. This paper investigates the comparison of the results obtained in a small supply of water that historically presented THM contents out of the Spanish normative, versus the results there obtained when the treatment was modified with the inclusion of a nanofiltration system. So, the conventional treatment first applied was that of pre-oxidation with chlorine and/or KMnO4, followed by coagulation with aluminum salts directly on closed sand filter, and disinfection final by chlorination: with this system, THM levels lower than 0.100 mg/L were not always secured. Thus, to improve the water quality, a full system of nanofiltration was implemented, after the above treatment, consisting in: pre-filtration through cartridges, filtration over activated carbon, post-filtration for retaining impurities, and finally, nanofiltration and chlorination of water after nanofiltration. In this order, the new treatment scheme has usually produced water with maximum THM levels of 0.058 mg/L, and average values of 0.013 mg/L, 0.30 mg/L for organic matter concentrations, and water always microbiologically pure. Also, the contents of Fe, Mn and Al in the treated water were significantly reduced with respect to the previous situation without nanofiltration.

  3. In silico studies of the properties of water hydrating a small protein

    Energy Technology Data Exchange (ETDEWEB)

    Sinha, Sudipta Kumar; Chakraborty, Kausik; Bandyopadhyay, Sanjoy, E-mail: sanjoy@chem.iitkgp.ernet.in [Molecular Modeling Laboratory, Department of Chemistry, Indian Institute of Technology, Kharagpur - 721302 (India); Jana, Madhurima [Molecular Simulation Laboratory, Department of Chemistry, National Institute of Technology, Rourkela - 769008 (India)

    2014-12-14

    Atomistic molecular dynamics simulation of an aqueous solution of the small protein HP-36 has been carried out with explicit solvent at room temperature. Efforts have been made to explore the influence of the protein on the relative packing and ordering of water molecules around its secondary structures, namely, three α-helices. The calculations reveal that the inhomogeneous water ordering and density distributions around the helices are correlated with their relative hydrophobicity. Importantly, we have identified the existence of a narrow relatively dehydrated region containing randomly organized “quasi-free” water molecules beyond the first layer of “bound” waters at the protein surface. These water molecules with relatively weaker binding energies form the transition state separating the “bound” and “free” water molecules at the interface. Further, increased contribution of solid-like caging motions of water molecules around the protein is found to be responsible for reduced fluidity of the hydration layer. Interestingly, we notice that the hydration layer of helix-3 is more fluidic with relatively higher entropy as compared to the hydration layers of the other two helical segments. Such characteristics of helix-3 hydration layer correlate well with the activity of HP-36, as helix-3 contains the active site of the protein.

  4. In silico studies of the properties of water hydrating a small protein

    International Nuclear Information System (INIS)

    Sinha, Sudipta Kumar; Chakraborty, Kausik; Bandyopadhyay, Sanjoy; Jana, Madhurima

    2014-01-01

    Atomistic molecular dynamics simulation of an aqueous solution of the small protein HP-36 has been carried out with explicit solvent at room temperature. Efforts have been made to explore the influence of the protein on the relative packing and ordering of water molecules around its secondary structures, namely, three α-helices. The calculations reveal that the inhomogeneous water ordering and density distributions around the helices are correlated with their relative hydrophobicity. Importantly, we have identified the existence of a narrow relatively dehydrated region containing randomly organized “quasi-free” water molecules beyond the first layer of “bound” waters at the protein surface. These water molecules with relatively weaker binding energies form the transition state separating the “bound” and “free” water molecules at the interface. Further, increased contribution of solid-like caging motions of water molecules around the protein is found to be responsible for reduced fluidity of the hydration layer. Interestingly, we notice that the hydration layer of helix-3 is more fluidic with relatively higher entropy as compared to the hydration layers of the other two helical segments. Such characteristics of helix-3 hydration layer correlate well with the activity of HP-36, as helix-3 contains the active site of the protein

  5. Small Microbial Three-Electrode Cell Based Biosensor for Online Detection of Acute Water Toxicity.

    Science.gov (United States)

    Yu, Dengbin; Zhai, Junfeng; Liu, Changyu; Zhang, Xueping; Bai, Lu; Wang, Yizhe; Dong, Shaojun

    2017-11-22

    The monitoring of toxicity of water is very important to estimate the safety of drinking water and the level of water pollution. Herein, a small microbial three-electrode cell (M3C) biosensor filled with polystyrene particles was proposed for online monitoring of the acute water toxicity. The peak current of the biosensor related with the performance of the bioanode was regarded as the toxicity indicator, and thus the acute water toxicity could be determined in terms of inhibition ratio by comparing the peak current obtained with water sample to that obtained with nontoxic standard water. The incorporation of polystyrene particles in the electrochemical cell not only reduced the volume of the samples used, but also improved the sensitivity of the biosensor. Experimental conditions including washing time with PBS and the concentration of sodium acetate solution were optimized. The stability of the M3C biosensor under optimal conditions was also investigated. The M3C biosensor was further examined by formaldehyde at the concentration of 0.01%, 0.03%, and 0.05% (v/v), and the corresponding inhibition ratios were 14.6%, 21.6%, and 36.4%, respectively. This work provides a new insight into the development of an online toxicity detector based on M3C biosensor.

  6. Resonant ion-dip infrared spectroscopy of benzene-(water)n-(methanol)m clusters with n+m=4, 5

    International Nuclear Information System (INIS)

    Hagemeister, F.C.; Gruenloh, C.J.; Zwier, T.S.

    1998-01-01

    Resonant two-photon ionization and resonant ion-dip infrared (RIDIR) spectra of benzene-(water) n -(methanol) m clusters (hereafter shortened to BW n M m ) have been recorded for a total of seven clusters with n+m=4 and 5. The infrared spectra in the OH and CH stretch regions show absorptions characteristic of H-bonded W n M m clusters which are bound to benzene by a π H-bond involving a dangling OH on the W n M m sub-unit. Density functional theory (DFT) calculations identify a number of conformational isomers in the n+m=4 series which meet the general criteria imposed by the experimental spectra. The structures, binding energies, harmonic vibrational frequencies, and infrared intensities for these isomers have been calculated for comparison with experiment. Based on the calculations, tentative assignments of several of the observed species are given. The calculations uncover the fact that complexation of benzene to the cyclic water tetramer imposes much the same perturbations on the cycle as substitution of methanol for water. In particular, the single-donor OH stretch spectra of W n M m and BW n+1 M m-1 are calculated to be virtually identical to one another. The comparison of experiment and theory for this series of cyclic structures is used to assess the strengths and limitations of the calculations at the DFT Becke3LYP/6-31+G * level of theory. (Copyright (c) 1998 Elsevier Science B.V., Amsterdam. All rights reserved.)

  7. Review of boiling water reactor small break loss of coolant accidents

    International Nuclear Information System (INIS)

    Gururaj, P.M.; Dua, S.S.; Rao, A.S.

    1981-01-01

    This paper presents a review of the analytical and the experimental work performed by the General Electric Company to determine the performance of boiling water reactors (BWR) following postulated small break accidents (SBA). This review paper addresses the following issues: (1) the response of the BWR following small loss of inventory events; (2) methods of analysis and their justification; (3) necessity, if any, of operator action and the length of time available in which such action can be performed; and (4) operator interface following the SBA event. The results from these SBA studies for different BWR product lines show that even with the multiple system failures assumed, the BWR can successfully withstand an SBA. For a typical BWR/6, it takes the failure of 13 water delivery pumps to cause any significant core heatup. The only operator actions determined to be necessary are simple ones and ample time is available to the operator to perform these actions, if needed

  8. Calculation of wastage by small water leaks in sodium heated steam generators

    International Nuclear Information System (INIS)

    Tregonning, K.

    1976-01-01

    On the basis of mechanistic arguments it is suggested that the temperature of the wasting surface would provide a single physically meaningful parameter with which to correlate wastage data. A lumped parameter model is developed which predicts reaction temperature as a function of the major variables in the small water leak situation (Leak rate, tube spacing, sodium temperature). The calculated temperatures explain much of the observed behaviour of wastage rate with these variables and compare well with the limited temperature data available. Wastage rates are correlated with predicted temperature on a total activation energy basis. The results are encouraging and a first conservative method for the calculation of wastage by small water leaks in sodium-heated steam generators is produced

  9. PHOSPHORUS CONTAMINATION AS A BARRIER TO WATER QUALITY OF SMALL RETENTION RESERVOIRS IN PODLASIE REGION

    Directory of Open Access Journals (Sweden)

    Joanna Ewa Szczykowska

    2016-06-01

    Full Text Available Dam retention reservoirs created on the rivers play a special role as an environmentally friendly forms of stopping and slowing of water runoff. The aim of this study was to evaluate the quality of water flowing into small retention reservoirs in terms of the concentration of total phosphorus and phosphates. The study involved three small retention reservoirs located in the municipalities of: Bransk, Dubicze Cerkiewne and Kleszczele in Podlasie region. Selection of the research facilities was made due to the similarity in the soil management type within catchment of the flowing watercourse, retained water utilization ways, and a small surface of reservoirs. Watercourse reaching the reservoir provides biogens along with water, which directly affect the water quality resulting in high concentrations in water, either indirectly by initiating or accelerating the process of degradation of the reservoir and the loss of its usability. Given the concentration of total phosphorus, it can be said that only in the case of 20.8% of water samples from Nurzec river feeding the Otapy-Kiersnówek reservoir, about 25% of water samples of Orlanka river feeding Bachmaty reservoir, and 17% of samples taken from the watercourse supplying Repczyce reservoir, corresponded to values specified for the second class in the current Regulation of the Minister of the Environment [Regulation 2014]. It can be assumed that this situation is caused by a long-term fertilization using manure, which in consequence led to the oversaturation of soils and phosphorus compounds penetration into the river waters in areas used for agricultural purposes. Especially in the early spring periods, rising temperature together with rainfall caused soil thawing resulting in increasing concentrations of contaminants carried along with the washed soil particles during the surface and subsurface runoff. Values of TSI(TP calculated for Otapy-Kiersnówek reservoir amounted to 112.4 in hydrological

  10. Simulations of the dissociation of small helium clusters with ab initio molecular dynamics in electronically excited states

    International Nuclear Information System (INIS)

    Closser, Kristina D.; Head-Gordon, Martin; Gessner, Oliver

    2014-01-01

    The dynamics resulting from electronic excitations of helium clusters were explored using ab initio molecular dynamics. The simulations were performed with configuration interaction singles and adiabatic classical dynamics coupled to a state-following algorithm. 100 different configurations of He 7 were excited into the 2s and 2p manifold for a total of 2800 trajectories. While the most common outcome (90%) was complete fragmentation to 6 ground state atoms and 1 excited state atom, 3% of trajectories yielded bound, He 2 * , and <0.5% yielded an excited helium trimer. The nature of the dynamics, kinetic energy release, and connections to experiments are discussed

  11. Small-scale, hydrogen-oxidizing-denitrifying bioreactor for treatment of nitrate-contaminated drinking water.

    Science.gov (United States)

    Smith, Richard L; Buckwalter, Seanne P; Repert, Deborah A; Miller, Daniel N

    2005-05-01

    Nitrate removal by hydrogen-coupled denitrification was examined using flow-through, packed-bed bioreactors to develop a small-scale, cost effective system for treating nitrate-contaminated drinking-water supplies. Nitrate removal was accomplished using a Rhodocyclus sp., strain HOD 5, isolated from a sole-source drinking-water aquifer. The autotrophic capacity of the purple non-sulfur photosynthetic bacterium made it particularly adept for this purpose. Initial tests used a commercial bioreactor filled with glass beads and countercurrent, non-sterile flow of an autotrophic, air-saturated, growth medium and hydrogen gas. Complete removal of 2 mM nitrate was achieved for more than 300 days of operation at a 2-h retention time. A low-cost hydrogen generator/bioreactor system was then constructed from readily available materials as a water treatment approach using the Rhodocyclus strain. After initial tests with the growth medium, the constructed system was tested using nitrate-amended drinking water obtained from fractured granite and sandstone aquifers, with moderate and low TDS loads, respectively. Incomplete nitrate removal was evident in both water types, with high-nitrite concentrations in the bioreactor output, due to a pH increase, which inhibited nitrite reduction. This was rectified by including carbon dioxide in the hydrogen stream. Additionally, complete nitrate removal was accomplished with wastewater-impacted surface water, with a concurrent decrease in dissolved organic carbon. The results of this study using three chemically distinct water supplies demonstrate that hydrogen-coupled denitrification can serve as the basis for small-scale remediation and that pilot-scale testing might be the next logical step.

  12. The existence of a plastic phase and a solid-liquid dynamical bistability region in small fullerene cluster (C60)7: molecular dynamics simulation

    International Nuclear Information System (INIS)

    Piatek, A; Dawid, A; Gburski, Z

    2006-01-01

    We have simulated (by the molecular dymanics (MD) method) the dynamics of fullerenes (C 60 ) in an extremely small cluster composed of only as many as seven C 60 molecules. The interaction is taken to be the full 60-site pairwise additive Lennard-Jones (LJ) potential which generates both translational and anisotropic rotational motions of each molecule. Our atomically detailed MD simulations discover the plastic phase (no translations but active reorientations of fullerenes) at low energies (temperatures) of the (C 60 ) 7 cluster. We provide the in-depth evidence of the dynamical solid-liquid bistability region in the investigated cluster. Moreover, we confirm the existence of the liquid phase in (C 60 ) 7 , the finding of Gallego et al (1999 Phys. Rev. Lett. 83 5258) obtained earlier on the basis of Girifalco's model, which assumes single-site only and spherically symmetrical interaction between C 60 molecules. We have calculated the translational and angular velocity autocorrelation functions and estimated the diffusion coefficient of fullerene in the liquid phase

  13. Lateral manipulation of small clusters on the Cu and Ag(1 1 1) surfaces with the single-atom and trimer-apex tips: Reliability study

    International Nuclear Information System (INIS)

    Xie Yiqun; Liu Fen; Huang Lei

    2010-01-01

    We study the reliability of the lateral manipulation of small Cu clusters (dimer and trimer) on the flat Cu(1 1 1) surface with both the single-atom and trimer-apex tips and that for the Ag/Ag(1 1 1) system, and compare the results between the two systems as well as with the single-atom manipulation on these surfaces. Manipulations are simulated using molecular statics method with semi-empirical potentials. The dependence of the manipulation reliability on the tip height and tip orientation are investigated. Overall, the manipulation reliability increases with decreasing tip height although it depends obviously on the tip orientation. For the Cu/Cu(1 1 1) system, the manipulation of the dimmer and trimer can be successful with both tips. The manipulation reliability can be improved by the trimer-apex tip, and the tip-height range for the successful manipulation is also broader, as compared to the single-atom apex tip. Differently from the single-atom manipulation, the tip orientation has a noticeable influence on the manipulation reliability even for the single-atom tip due to the stronger tip-cluster and surface-adatom interactions in cluster manipulation. For the Ag/Ag(1 1 1) system, successful manipulations only be achieved with the trimer-apex tip, and the manipulation reliability is worse than that of the Cu/Cu(1 1 1) system, indicating the difference in mechanic properties between the two surfaces at the atomic level.

  14. Using conjoint and cluster analysis in developing new product for micro, small and medium enterprises (SMEs) based on customer preferences (Case study: Lampung province's banana chips)

    Science.gov (United States)

    Kosasih, Wilson; Salomon, Lithrone Laricha; Hutomo, Reynaldo

    2017-08-01

    This paper discusses the development of new products of Micro, Small and Medium Entreprises (SMEs) to identify what attributes are considered by consumers, as well as combinations of attributes that need to be analyzed into the main preferences of consumers. The purpose of this research is to increase the added value and competitiveness of SMEs through product innovation. The object of this study is banana chips produced by SMEs from the province of Lampung which it considered to be unique souvenirs of the province. The research data were collected by distributing questionnaires in Jakarta which has heterogeneous population, in order to develop banana chip's marketing and increase its market share in Indonesia. Data processing was performed using conjoint analysis and cluster analysis. Segmentation was performed using conjoint analysis based on the importance level of attributes and part-worth of level attributes of each cluster. Finally, characteristics and consumer preferences of each cluster will be a consideration in determining the product development and marketing strategies.

  15. Small-angle light scattering studies of dense AOT-water-decane microemulsions

    International Nuclear Information System (INIS)

    Micali, N.; Trusso, S.; Mallamace, F.; Chen, S.H.

    1996-01-01

    It is performed extensive studies of a three-component microemulsion system composed of AOT-water-decane using small-angle light scattering (SALS). The small-angle scattering intensities are measured in the angular interval 0.001-0.1 radians, corresponding to a Bragg wave number range of 0.14 μm -1 -1 . The measurements were made by changing temperature and volume fraction φ of the dispersed phase in the range 0.65< φ < 0.75. All samples have a fixed water-to-AOT molar ratio, w [water[/[AOT[ = 40.8, in order to keep the same average droplet size in the stable one-phase region. With the SALS technique it is observed all the phase boundaries of a very complex phase diagram with a percolation line and many structural organizations within it. It is observed at the percolation transition threshold, a scaling behavior of the intensity data. In addition it is described in detail a structural transition from a droplet microemulsion to a bi continuous one a suggested by a recent small-angle neutron scattering experiment. From the data analysis it is show that both the percolation phenomenon and this novel structural transition are described from a large-scale aggregation between microemulsion droplets

  16. Small reservoir effects on headwater water quality in the rural-urban fringe, Georgia Piedmont, USA

    Directory of Open Access Journals (Sweden)

    Dr.. Amber R. Ignatius, Geographer

    2016-12-01

    Full Text Available Small reservoirs are prevalent landscape features that affect the physical, chemical, and biological characteristics of headwater streams. Tens of thousands of small reservoirs, often less than a hectare in size, were constructed over the past century within the United States. While remote-sensing and geographic-mapping technologies assist in identifying and quantifying these features, their localized influence on water quality is uncertain. We report a year-long physicochemical study of nine small reservoirs (0.15–2.17 ha within the Oconee and Broad River Watersheds in the Georgia Piedmont. Study sites were selected along an urban-rural gradient with differing amounts of agricultural, forested, and developed land covers. Sites were sampled monthly for discharge and inflow/outflow water quality parameters (temperature, specific conductance, pH, dissolved oxygen, turbidity, alkalinity, total phosphorus, total nitrogen, nitrate, ammonium. While the proportion of developed land cover within watersheds had positive correlations with reservoir specific conductivity values, agricultural and forested land covers showed correlations (positive and negative, respectively with reservoir alkalinity, total nitrogen, nitrate, and specific conductivity. The majority of outflow temperatures were warmer than inflows for all land uses throughout the year, especially in the summer. Outflows had lower nitrate concentrations, but higher ammonium. The type of outflow structure was also influential; top-release dams showed higher dissolved oxygen and pH than bottom-release dams. Water quality effects were still evident 250 m below the dam, albeit reduced.

  17. Measurements of Burnout Conditions for Flow of Boiling Water in Vertical 3-Rod and 7-Rod Clusters

    Energy Technology Data Exchange (ETDEWEB)

    Becker, Kurt M; Hernborg, G; Flinta, J E

    1964-08-15

    The present report deals with measurements of burnout conditions for flow of boiling water in vertical 3-rod and 7-rod clusters. Data were obtained,in respect of heating the rods only, as well as for simultaneous uniform and non-uniform heating of the rods and the shroud. Totally, 520 runs were performed. In the case of equal heat fluxes on all surfaces of the channels, burnout always occurred on the rods, and the data were low by a factor of about 1.3 compared with round duct data. When only the rods were heated, the data showed very low burnout values in comparison with the results for total uniform heating and round ducts. This disagreement was explained by considering the climbing film flow model and the fact that only a fraction of the channel perimeter was heated. For simultaneous and non-uniform heating of the rods and the shroud it was found that the shroud could be overloaded up to 50 per cent without reducing the margin of safety in respect of burnout for the rod cluster. Finally, a correlation for predicting burnout conditions in round ducts, annuli and rod clusters has been presented. This correlation predicts the burnout heat fluxes for the present measurements and previously obtained annuli measurements within {+-} 5 per cent.

  18. Measurements of Burnout Conditions for Flow of Boiling Water in Vertical 3-Rod and 7-Rod Clusters

    International Nuclear Information System (INIS)

    Becker, Kurt M.; Hernborg, G.; Flinta, J.E.

    1964-08-01

    The present report deals with measurements of burnout conditions for flow of boiling water in vertical 3-rod and 7-rod clusters. Data were obtained,in respect of heating the rods only, as well as for simultaneous uniform and non-uniform heating of the rods and the shroud. Totally, 520 runs were performed. In the case of equal heat fluxes on all surfaces of the channels, burnout always occurred on the rods, and the data were low by a factor of about 1.3 compared with round duct data. When only the rods were heated, the data showed very low burnout values in comparison with the results for total uniform heating and round ducts. This disagreement was explained by considering the climbing film flow model and the fact that only a fraction of the channel perimeter was heated. For simultaneous and non-uniform heating of the rods and the shroud it was found that the shroud could be overloaded up to 50 per cent without reducing the margin of safety in respect of burnout for the rod cluster. Finally, a correlation for predicting burnout conditions in round ducts, annuli and rod clusters has been presented. This correlation predicts the burnout heat fluxes for the present measurements and previously obtained annuli measurements within ± 5 per cent

  19. ACQUISION OF GEOMETRICAL DATA OF SMALL RIVERS WITH AN UNMANNED WATER VEHICLE

    Directory of Open Access Journals (Sweden)

    H. Sardemann

    2018-05-01

    Full Text Available Rivers with small- and medium-scaled catchments have been increasingly affected by extreme events, i.e. flash floods, in the last years. New methods to describe and predict these events are developed in the interdisciplinary research project EXTRUSO. Flash flood events happen on small temporal and spatial scales, stressing the necessity of high-resolution input data for hydrological and hydrodynamic modelling. Among others, the benefit of high-resolution digital terrain models (DTMs will be evaluated in the project. This article introduces a boat-based approach for the acquisition of geometrical and morphological data of small rivers and their banks. An unmanned water vehicle (UWV is used as a multi-sensor platform to collect 3D-point clouds of the riverbanks, as well as bathymetric measurements of water depth and river morphology. The UWV is equipped with a mobile Lidar, a panorama camera, an echo sounder and a positioning unit. Whole (sub- catchments of small rivers can be digitalized and provided for hydrological modelling when UWV-based and UAV (unmanned aerial vehicle based point clouds are fused.

  20. The water equivalence of solid materials used for dosimetry with small proton beams

    International Nuclear Information System (INIS)

    Schneider, Uwe; Pemler, Peter; Besserer, Juergen; Dellert, Matthias; Moosburger, Martin; Boer, Jorrit de; Pedroni, Eros; Boehringer, Terence

    2002-01-01

    Various solid materials are used instead of water for absolute dosimetry with small proton beams. This may result in a dose measurement different to that in water, even when the range of protons in the phantom material is considered correctly. This dose difference is caused by the diverse cross sections for inelastic nuclear scattering in water and in the phantom materials respectively. To estimate the magnitude of this effect, flux and dose measurements with a 177 MeV proton pencil beam having a width of 0.6 cm (FWHM) were performed. The proton flux and the deposited dose in the beam path were determined behind water, lucite, polyethylene, teflon, and aluminum of diverse thicknesses. The number of out-scattered protons due to inelastic nuclear scattering was determined for water and the different materials. The ratios of the number of scattered protons in the materials relative to that in water were found to be 1.20 for lucite, 1.16 for polyethylene, 1.22 for teflon, and 1.03 for aluminum. The difference between the deposited dose in water and in the phantom materials taken in the center of the proton pencil beam, was estimated from the flux measurements, always taking the different ranges of protons in the materials into account. The estimated dose difference relative to water in 15 cm water equivalent thickness was -2.3% for lucite, -1.7% for polyethylene, -2.5% for teflon, and -0.4% for aluminum. The dose deviation was verified by a measurement using an ionization chamber. It should be noted that the dose error is larger when the effective point of measurement in the material is deeper or when the energy is higher

  1. Laboratory QA/QC improvements for small drinking water systems at Savannah River Site

    Energy Technology Data Exchange (ETDEWEB)

    Turner, R.D.

    1995-12-01

    The Savannah River Site (SRS), a 310 square mile facility located near Aiken, S.C., is operated by Westinghouse Savannah River Company for the US Department of Energy. SRS has 28 separate drinking water systems with average daily demands ranging from 0.0002 to 0.5 MGD. All systems utilize treated groundwater. Until recently, the water laboratories for each system operated independently. As a result, equipment, reagents, chemicals, procedures, personnel, and quality control practices differed from location to location. Due to this inconsistency, and a lack of extensive laboratory OA/QC practices at some locations, SRS auditors were not confident in the accuracy of daily water quality analyses results. The Site`s Water Services Department addressed these concerns by developing and implementing a practical laboratory QA/QC program. Basic changes were made which can be readily adopted by most small drinking water systems. Key features of the program include: Standardized and upgraded laboratory instrumentation and equipment; standardized analytical procedures based on vendor manuals and site requirements; periodic accuracy checks for all instrumentation; creation of a centralized laboratory to perform metals digestions and chlorine colorimeter accuracy checks; off-site and on-site operator training; proper storage, inventory and shelf life monitoring for reagents and chemicals. This program has enhanced the credibility and accuracy of SRS drinking water system analyses results.

  2. The Politics of Pipes: The Persistence of Small Water Networks in Post-Privatization Manila

    Science.gov (United States)

    Cheng, Deborah

    This project examines the politics of water provision in low-income areas of large, developing cities. In the last two decades, water privatization has become a global paradigm, emerging as a potential means for addressing the urban water crisis. In Manila, the site of the world's largest water privatization project, service to low-income areas has improved significantly in the post-privatization era. But whereas expansion of a water utility typically involves the replacement of informal providers, the experience in Manila demonstrates that the rapid connection of low-income areas actually hinges, in part, on the selective inclusion and exclusion of these smaller actors. Based on an ethnography of the private utilities and community-based providers, I use the persistence of small water networks as a lens for exploring the limits of water privatization in Manila. I focus on what I call micro-networks---community-built infrastructure that extends the formal, private utilities into low-income neighborhoods that the utilities do not wish to serve directly. In such a setup, the utility provides water only as far as the community boundary; beyond that, the micro-network operator constructs internal infrastructure, monitors for leakage and theft, and collects bills. But while these communities may gain access to safer water, they are also subject to higher costs and heightened disciplinary measures. By tracing the ways in which the utilities selectively use micro-networks to manage sub-populations, I show how the utilities make low-income spaces more governable. Delegating localized water management to micro-network operators depoliticizes the utilities' roles, shifting the sociopolitical difficulties of water provision to community organizations, while allowing the utilities to claim that these areas are served. This research leads to three related arguments. First, the persistence of small water networks highlights lingering inequities in access to water, for micro

  3. Application of HEC-RAS water quality model to estimate contaminant spreading in small stream

    Energy Technology Data Exchange (ETDEWEB)

    Halaj, Peter; Bárek, Viliam; Halajová, Anna Báreková; Halajová, Denisa [Slovak University of Agriculture in Nitra, Nitra (Slovakia)

    2013-07-01

    The paper presents study of some aspects of HEC-RAS water quality model connected to simulation of contaminant transport in small stream. Authors mainly focused on one of the key tasks in process of pollutant transport modelling in streams - determination of the dispersion characteristics represented by longitudinal dispersion coefficient D. Different theoretical and empirical formulas have been proposed for D value determination and they have revealed that the coefficient is variable parameter that depends on hydraulic and morphometric characteristics of the stream reaches. Authors compare the results of several methods of coefficient D assessment, assuming experimental data obtained by tracer studies and compare them with results optimized by HEC-RAS water quality model. The analyses of tracer study and computation outputs allow us to outline the important aspects of longitudinal dispersion coefficient set up in process of the HEC-RAS model use. Key words: longitudinal dispersion coefficient, HEC-RAS, water quality modeling.

  4. Water balance of a small catchment with permeable soils in Ile-Ife area, southwester Nigeria

    International Nuclear Information System (INIS)

    Ogunkoya, O. O.

    2000-01-01

    Three - year and annual catchment water balances were drawn for a small l catchment (44 ha.) in southwestern Nigeria. The equation: P - Q - E T - Δs = O was not resolved. Rather, the terms on the left did not sum to zero. The residual, which are between 4% and 5% of total rainfall, were consistently negative. A probable source of error is the use of Thornthwaite's potential evaporation in estimating catchment evapotranspiration. Potential evapotranspiration is higher than actual evapotranspiration in the study area due to the limited evaporation opportunity during the approximately five - mouth dry season. Given that the study catchment had runoff patterns that are simi liar to those of larger rivers in the region the computed catchment water balance indicated that 37% of annual rainfall may be taken as the runoff coefficient for the region. This suggests that the engineer's coefficient (0.35 - 0.45) used in assessment of surface water resources in southwestern Nigeria, is reasonable

  5. Residual stress improved by water jet peening using cavitation for small-diameter pipe inner surfaces

    International Nuclear Information System (INIS)

    Yasuo, Nakamura; Toshizo, Ohya; Koji, Okimura

    2001-01-01

    As one of degradation conditions on components used in water, the overlapping effect of environment, material and stress might cause stress corrosion cracking (SCC). Especially, for the tensile residual stress produced by welding, it is particularly effective to reduce the tensile residual stress on the material surface to prevent SCC. In this paper, the residual stress improvement method using cavitation impact generated by a water jet, called Water Jet Peening (WJP), has been developed as the maintenance technology for the inner surfaces of small-diameter Ni-Cr-Fe alloy (Alloy 600) pipes. As the results, by WJP for the inner surface of Alloy 600 pipe (inner diameter; approximately 10-15 mm), we confirmed that the compressive stress generated within the range from the surface to the inner part about 0.5 mm deep and took a maximum value about 350 MPa on the surface. (author)

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

    Science.gov (United States)

    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.

  7. Interaction parameters of poly(vinyl methyl ether) in 2-propanol-water mixture as determined by small-angle neutron scattering

    International Nuclear Information System (INIS)

    Takada, Masako; Kurita, Kimio; Okano, Koji; Furusaka, Michihiro.

    1994-01-01

    The small-angle neutron scattering from semidilute solutions of poly(vinyl methyl ether)(PVME) in a 2-propanol-water mixture has been measured, the volume concentration of 2-propanol in the aqueous solvent being 10%, in the temperature range just below the lower critical solution temperature(LCST). The binary and ternary cluster integrals of polymer segments were determined from the concentration dependence of the correlation length at each temperature. We have calculated the contribution of segment-segment interaction to the entropy, S int and enthalpy, U int from the measured temperature dependences of these interaction parameters and found that both values are positive in accordance with the previously measured PVME-water system and PVME-(water+methanol) system. However, the value of S int for PVME-(water+2-propanol) system is larger than that for PVME-(water+methanol) system having the same alcohol concentration, and it is even larger than that for PVME-water system. This anomalous behavior is explained as due to the preferential solvation of 2-propanol molecules to the segments of PVME. (author)

  8. Planning and Corrupting Water Resources Development: The Case of Small Reservoirs in Ghana

    Directory of Open Access Journals (Sweden)

    Jean-Philippe Venot

    2011-10-01

    Full Text Available Agricultural (water development is once again at the fore of the development agenda of sub-Saharan Africa. Yet, corruption is seen as a major obstacle to the sustainability of future investments in the sector but there is still little empirical evidence on the ways corruption pervades development projects. This paper documents the planning and implementation processes of two specific small reservoir programmes in the north of Ghana. We specifically delve into the dynamics of corruption and interrogate the ways they add to the inherent unpredictability of development planning. We argue that operational limitations of small reservoirs such as poor infrastructure, lack of managerial and organisational capacity at the community level and weak market integration and public support are the symptoms – rather than inherent problems – of wider lapses in the planning processes that govern the development of small reservoirs in Ghana and plausibly worldwide. A suite of petty misconduct and corrupt practices during the planning, tendering, supervision, and administration of contracts for the rehabilitation and construction of small reservoirs results in delays in implementation, poor construction, escalating costs, and ultimately failures of small reservoirs vis-à-vis their intended goals and a widely shared frustration among donor agencies, civil servants, contractors, and communities. Such practices hang on and can only be addressed through a better understanding of the complex web of formal decisions and informal rules that shape the understanding and actions of the state.

  9. Extracting urban water usage habits from smart meter data: a functional clustering approach

    OpenAIRE

    CHEIFETZ, Nicolas; SAME, Allou; NOUMIR, Zineb; SANDRAZ, Anne Claire; FELIERS, Cédric; HEIM, Véronique

    2017-01-01

    Through automated meter reading systems, recent development of smart grids offers the opportunity for an efficient and responsible management of water resources. The present paper describes a novel methodology for identifying relevant usage profiles from hourly water consumption series collected by smart meters located on a water distribution network. The proposed approach operates in two stages. First, an additive time series decomposition model is used in order to extract seasonal patterns ...

  10. Uranium concentration in drinking water from small-scale water supplies in Schleswig-Holstein, Germany; Urankonzentration im Trinkwasser aus Hausbrunnen in Schleswig-Holstein

    Energy Technology Data Exchange (ETDEWEB)

    Ostendorp, G. [Landesamt fuer soziale Dienste, Kiel (Germany). Dezernat Umweltbezogener Gesundheitsschutz

    2015-07-01

    In this study the drinking water of 212 small-scale water supplies, mainly situated in areas with intensive agriculture or fruit-growing, was analysed for uranium. The median uranium concentration amounted to 0.04 μg/lL, the 95th percentile was 2.5 μg/L. The maximum level was 14 μg/L. This sample exceeded the guideline value for uranium in drinking water. The uranium concentration in small-scale water supplies was found to be slightly higher than that in central water works in Schleswig-Holstein. Water containing more than 10 mg/L nitrate showed significantly higher uranium contents. The results indicate that the uranium burden in drinking water from small wells is mainly determined by geological factors. An additional anthropogenic effect of soil management cannot be excluded. Overall uranium concentrations were low and not causing health concerns. However, in specific cases higher concentrations may occur.

  11. Impact of water-level changes to aquatic vegetation in small oligotrophic lakes

    Directory of Open Access Journals (Sweden)

    Egert VANDEL

    2016-06-01

    Full Text Available This study demonstrates the effect of drastic water-level changes to the aquatic vegetation in three small oligotrophic lakes situated in Kurtna Kame Field in north-eastern Estonia. The area holds around 40 lakes in 30 km2 of which 18 lakes are under protection as Natura Habitat lakes (Natura 2000 network. The area is under a strong human impact as it is surrounded by oil shale mines, sand quarry, peat harvesting field etc. The most severe impact comes from the groundwater intake established in 1972 in the vicinity of three studied lakes. The exploitation of groundwater led to drastic water-level drops. In 1980s the water-level drops were measured to be up to 3 to 4 meters compared to the levels of 1946. Lake Martiska and Lake Kuradijärv were severely affected and only 29% and 45% of lake area respectively and 21% of initial volume remained. Both lakes were described as oligotrophic lakes before severe human impact and held characteristic macrophytes such as Isoëtes lacustris L., Sparganium angustifolium Michx and Lobelia dortmanna L. As the water level declined the lakes lost their rare characteristic species and can now be described more as a meso- or even eutrophic lakes. When the volume of groundwater abstraction decreased in the 1990s the water levels started to recover but did not reach the natural levels of pre-industrialized era. Also the vegetation did not show any signs of recovery. In 2012 the pumping rates increased again causing a new rapid decline in water levels which almost exceed the previous minimum levels. The water-level monitoring alongside with the macrophyte monitoring data gives us a good case study on how the long term abrupt water-level changes can affect the aquatic vegetation

  12. How and Why Does Stream Water Temperature Vary at Small Spatial Scales in a Headwater Stream?

    Science.gov (United States)

    Morgan, J. C.; Gannon, J. P.; Kelleher, C.

    2017-12-01

    The temperature of stream water is controlled by climatic variables, runoff/baseflow generation, and hyporheic exchange. Hydrologic conditions such as gaining/losing reaches and sources of inflow can vary dramatically along a stream on a small spatial scale. In this work, we attempt to discern the extent that the factors of air temperature, groundwater inflow, and precipitation influence stream temperature at small spatial scales along the length of a stream. To address this question, we measured stream temperature along the perennial stream network in a 43 ha catchment with a complex land use history in Cullowhee, NC. Two water temperature sensors were placed along the stream network on opposite sides of the stream at 100-meter intervals and at several locations of interest (i.e. stream junctions). The forty total sensors recorded the temperature every 10 minutes for one month in the spring and one month in the summer. A subset of sampling locations where stream temperature was consistent or varied from one side of the stream to the other were explored with a thermal imaging camera to obtain a more detailed representation of the spatial variation in temperature at those sites. These thermal surveys were compared with descriptions of the contributing area at the sample sites in an effort to discern specific causes of differing flow paths. Preliminary results suggest that on some branches of the stream stormflow has less influence than regular hyporheic exchange, while other tributaries can change dramatically with stormflow conditions. We anticipate this work will lead to a better understanding of temperature patterns in stream water networks. A better understanding of the importance of small-scale differences in flow paths to water temperature may be able to inform watershed management decisions in the future.

  13. CAWR: Two institutions join forces in a cluster by addressing the grand challenges of water research

    Science.gov (United States)

    Jaeckel, Greta; Braeckevelt, Mareike

    2017-04-01

    The Center for Advanced Water Research (CAWR) brings together the water competences of two German research institutions: Helmholtz Centre for Environmental Research - UFZ and the Technische Universität Dresden (TUD). Highly qualified scientists are jointly tackling some of the key challenges in the water sector in an outstanding breadth of research topics and at the same time with a profound disciplinary expertise. Our mission is: "Save water for humans and environment", because water in a good quality and adequate quantity is a fundamental basis of life for humankind and the environment. In many global challenges, such as food or energy security, human health and ecosystems, flood defence and droughts or the provision of drinking water and sanitation systems, water is becoming a very critical element for a sustainable society in Germany, in Europe and worldwide. The CAWR focusses its work on the fields of research, education & training as well as transfer. The CAWR was established in 2013. Over 3 years the activities within the three pillars and the six thematic priority research fields ( 1) Understanding processes: water cycle and water quality, 2): Water quantity and scarcity in the regional context, 3): Urban Water Systems, 4): Methods of data collection and information processing, 5): Societal and climate change, 6): Water governance) were presented within: • the scientific community (newsletters, publication highlights, workshops with different new formats, conferences) • to national and international stakeholders from policy, industry and society (workshops, opinion papers) • public media (TV, radio stations, Newspapers, brochures, videoclips via youtube…) This PICO presentation by Greta Jäckel (scientific management of CAWR) should show which tools for the presentation of research results are useful and which influence they have on different target groups. A bunch of examples for effective and also less successful instruments to present important

  14. Development of a small-sized generator of ozonated water using an electro-conductive diamond electrode.

    Science.gov (United States)

    Sekido, Kota; Kitaori, Noriyuki

    2008-12-01

    A small-sized generator of ozonated water was developed using an electro-conductive diamond. We studied the optimum conditions for producing ozonated water. As a result, we developed a small-sized generator of ozonated water driven by a dry-cell for use in the average household. This generator was easily able to produce ozonated water with an ozone concentration (over 4 mg/L) sufficient for disinfection. In addition, we verified the high disinfecting performance of the water produced in an actual hospital.

  15. Clustering of near clusters versus cluster compactness

    International Nuclear Information System (INIS)

    Yu Gao; Yipeng Jing

    1989-01-01

    The clustering properties of near Zwicky clusters are studied by using the two-point angular correlation function. The angular correlation functions for compact and medium compact clusters, for open clusters, and for all near Zwicky clusters are estimated. The results show much stronger clustering for compact and medium compact clusters than for open clusters, and that open clusters have nearly the same clustering strength as galaxies. A detailed study of the compactness-dependence of correlation function strength is worth investigating. (author)

  16. Parametric study of a reactivity accident in a pressurized water reactor: control rod cluster ejection

    International Nuclear Information System (INIS)

    Chesnel, A.

    1985-01-01

    This research thesis concerns a class 4 accident in a PWR: the ejection of a control rod cluster from the reactor core. It aims at defining, for such an accident, the envelope values which relate the reactivity to the hot spot factor within the frame of a mode A control. The report describes the physical phenomena and their modelling during the considered transient. It presents a simple mathematical solution of the accident which shows that the main neutron parameters are the released reactivity, the delayed neutron fraction, the Doppler coefficient, and the hot spot factor. It reports a temperature sensitivity study, and discusses three-dimensional calculations of irradiation distributions

  17. 40 CFR 141.81 - Applicability of corrosion control treatment steps to small, medium-size and large water systems.

    Science.gov (United States)

    2010-07-01

    ... treatment steps to small, medium-size and large water systems. 141.81 Section 141.81 Protection of... WATER REGULATIONS Control of Lead and Copper § 141.81 Applicability of corrosion control treatment steps...). (ii) A report explaining the test methods used by the water system to evaluate the corrosion control...

  18. The contribution of free water transport and small pore transport to the total fluid removal in peritoneal dialysis

    NARCIS (Netherlands)

    Parikova, Alena; Smit, Watske; Struijk, Dirk G.; Zweers, Machteld M.; Krediet, Raymond T.

    2005-01-01

    BACKGROUND: Water transport in peritoneal dialysis (PD) patients is across the small pores and water channels, the latter allowing free water transport. The objective of the study was to investigate the contribution of each transport route on transcapillary ultrafiltration (TCUF). METHODS: Standard

  19. Discrete simulations of spatio-temporal dynamics of small water bodies under varied stream flow discharges

    Science.gov (United States)

    Daya Sagar, B. S.

    2005-01-01

    Spatio-temporal patterns of small water bodies (SWBs) under the influence of temporally varied stream flow discharge are simulated in discrete space by employing geomorphologically realistic expansion and contraction transformations. Cascades of expansion-contraction are systematically performed by synchronizing them with stream flow discharge simulated via the logistic map. Templates with definite characteristic information are defined from stream flow discharge pattern as the basis to model the spatio-temporal organization of randomly situated surface water bodies of various sizes and shapes. These spatio-temporal patterns under varied parameters (λs) controlling stream flow discharge patterns are characterized by estimating their fractal dimensions. At various λs, nonlinear control parameters, we show the union of boundaries of water bodies that traverse the water body and non-water body spaces as geomorphic attractors. The computed fractal dimensions of these attractors are 1.58, 1.53, 1.78, 1.76, 1.84, and 1.90, respectively, at λs of 1, 2, 3, 3.46, 3.57, and 3.99. These values are in line with general visual observations.

  20. Small-scale experimental study of vaporization flux of liquid nitrogen released on water.

    Science.gov (United States)

    Gopalaswami, Nirupama; Olewski, Tomasz; Véchot, Luc N; Mannan, M Sam

    2015-10-30

    A small-scale experimental study was conducted using liquid nitrogen to investigate the convective heat transfer behavior of cryogenic liquids released on water. The experiment was performed by spilling five different amounts of liquid nitrogen at different release rates and initial water temperatures. The vaporization mass fluxes of liquid nitrogen were determined directly from the mass loss measured during the experiment. A variation of initial vaporization fluxes and a subsequent shift in heat transfer mechanism were observed with changes in initial water temperature. The initial vaporization fluxes were directly dependent on the liquid nitrogen spill rate. The heat flux from water to liquid nitrogen determined from experimental data was validated with two theoretical correlations for convective boiling. It was also observed from validation with correlations that liquid nitrogen was found to be predominantly in the film boiling regime. The substantial results provide a suitable procedure for predicting the heat flux from water to cryogenic liquids that is required for source term modeling. Copyright © 2015 Elsevier B.V. All rights reserved.

  1. Discrete simulations of spatio-temporal dynamics of small water bodies under varied stream flow discharges

    Directory of Open Access Journals (Sweden)

    B. S. Daya Sagar

    2005-01-01

    Full Text Available Spatio-temporal patterns of small water bodies (SWBs under the influence of temporally varied stream flow discharge are simulated in discrete space by employing geomorphologically realistic expansion and contraction transformations. Cascades of expansion-contraction are systematically performed by synchronizing them with stream flow discharge simulated via the logistic map. Templates with definite characteristic information are defined from stream flow discharge pattern as the basis to model the spatio-temporal organization of randomly situated surface water bodies of various sizes and shapes. These spatio-temporal patterns under varied parameters (λs controlling stream flow discharge patterns are characterized by estimating their fractal dimensions. At various λs, nonlinear control parameters, we show the union of boundaries of water bodies that traverse the water body and non-water body spaces as geomorphic attractors. The computed fractal dimensions of these attractors are 1.58, 1.53, 1.78, 1.76, 1.84, and 1.90, respectively, at λs of 1, 2, 3, 3.46, 3.57, and 3.99. These values are in line with general visual observations.

  2. Review of the desalinated water market in France for small units

    International Nuclear Information System (INIS)

    Dutheil, F.; Malissen, M.

    1969-01-01

    On the initiative of and in close collaboration with the Commissariat a l'Energie Atomique, the Societe pour la Conversion et le Developpement Industriel (SODIC) has carried out a very general study of the coastal regions of France in which the short, medium and long-term prospects of the demand for water, and the cost of the necessary supplies, could possibly make desalination units of 3 000 to 10 000 m3/day competitive. So far this general enquiry, which went into detail on some particular aspects, has not revealed any very clear possibilities in this respect, except in the case of the small islands, and of units of much lower capacity, as well as that of large units on the coast, which would benefit from the size effect. However the probable difference between the cost of desalinated water and the high selling price already applying in a small number of coastal regions is relatively small. It might therefore be worthwhile and relatively inexpensive to install an experimental desalination unit in the near future. (author) [fr

  3. Small-scale variability in peatland pore-water biogeochemistry, Hudson Bay Lowland, Canada.

    Science.gov (United States)

    Ulanowski, T A; Branfireun, B A

    2013-06-01

    The Hudson Bay Lowland (HBL) of northern Ontario, Manitoba and Quebec, Canada is the second largest contiguous peatland complex in the world, currently containing more than half of Canada's soil carbon. Recent concerns about the ecohydrological impacts to these large northern peatlands resulting from climate change and resource extraction have catalyzed a resurgence in scientific research into this ecologically important region. However, the sheer size, heterogeneity and elaborate landscape arrangements of this ecosystem raise important questions concerning representative sampling of environmental media for chemical or physical characterization. To begin to quantify such variability, this study assessed the small-scale spatial (1m) and short temporal (21 day) variability of surface pore-water biogeochemistry (pH, dissolved organic carbon, and major ions) in a Sphagnum spp.-dominated, ombrotrophic raised bog, and a Carex spp.-dominated intermediate fen in the HBL. In general, pore-water pH and concentrations of dissolved solutes were similar to previously reported literature values from this region. However, systematic sampling revealed consistent statistically significant differences in pore-water chemistries between the bog and fen peatland types, and large within-site spatiotemporal variability. We found that microtopography in the bog was associated with consistent differences in most biogeochemical variables. Temporal changes in dissolved solute chemistry, particularly base cations (Na(+), Ca(2+) and Mg(2+)), were statistically significant in the intermediate fen, likely a result of a dynamic connection between surficial waters and mineral-rich deep groundwater. In both the bog and fen, concentrations of SO4(2-) showed considerable spatial variability, and a significant decrease in concentrations over the study period. The observed variability in peatland pore-water biogeochemistry over such small spatial and temporal scales suggests that under-sampling in

  4. 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.

    Science.gov (United States)

    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.

  5. PCBs in Rain Water, Streams and a Reservoir in a Small Catchment of NW Spain

    Science.gov (United States)

    Delgado-Martín, Jordi; Cereijo-Arango, José Luis; García-Morrondo, David; Juncosa-Rivera, Ricardo; Cillero-Castro, Carmen; Muñoz-Ibáñez, Andrea

    2016-04-01

    Polychlorinated biphenyls (PCBs) constitute a significant environmental concern due to its persistence, tendency to bio-accumulate, acknowledged toxicity and ubiquity. In the present study, a small water catchment (~100 km2) inclusive of a two-tailed water supply reservoir (Abegondo-Cecebre) has been monitored between 2009 and 2014. Sampling stations include: a) one precipitation gauge used to collect monthly-integrated bulk precipitation (25 samples); b) seven streams (95 samples); c) five surface and one bottom points within the reservoir (104 samples); d) five points for sediment sampling in two surveys (spring and summer; 10 samples). All the water samples as well as the leachates of sediment washing have been analyzed for their concentration in 6 marker PCB (congeners 28, 52, 101, 138, 153 and 180) and 12 dioxin-like PCB (congeners 77, 81, 105, 114, 118, 123, 126, 156, 157, 167, 169 and 189) compounds. The average concentration of PCBtot in the bulk precipitation during the sampling period is ~406 pg/L although a very significant decrease has occurred since the end of 2011 (~800 pg/L) to the end of 2014 (~60 pg/L). Likewise, the mean concentration of PCBtot in the stream water samples is 174 pg/L and a similar reduction in the concentration of PCBtot is also acknowledged for the same period of time (~250 pg/L before the end of 2011 and ~30 pg/L after then). Reservoir surface water has a PCBtot concentration of ~234 pg/L which, according to its sampling time (2010-2011) is consistent with the measured stream waters. However, deep reservoir water reveals an average concentration which is higher than the corresponding top water (~330 pg/L) but significantly smaller than the water-leached sediments (~860 pg/L). The available data suggest that up to a 30% of PCBs associated with precipitation becomes sequestered by the soil/sediment system while no significant change takes place during the transfer of water from the stream to the reservoir system, at least in

  6. Design optimization of a vaneless ``fish-friendly'' swirl injector for small water turbines

    Science.gov (United States)

    Airody, Ajith; Peterson, Sean D.

    2015-11-01

    Small-scale hydro-electric plants are attractive options for powering remote sites, as they draw energy from local bodies of water. However, the environmental impact on the aquatic life drawn into the water turbine is a concern. To mitigate adverse consequences on the local fauna, small-scale water turbine design efforts have focused on developing ``fish-friendly'' facilities. The components of these turbines tend to have wider passages between the blades when compared to traditional turbines, and the rotors are designed to spin at much lower angular velocities, thus allowing fish to pass through safely. Galt Green Energy has proposed a vaneless casing that provides the swirl component to the flow approaching the rotor, eliminating the need for inlet guide vanes. We numerically model the flow through the casing using ANSYS CFX to assess the evolution of the axial and circumferential velocity symmetry and uniformity in various cross-sections within and downstream of the injector. The velocity distributions, as well as the pressure loss through the injector, are functions of the pitch angle and number of revolutions of the casing. Optimization of the casing design is discussed via an objective function consisting of the velocity and pressure performance measures.

  7. Cluster models of aqueous Na{sup +} and Cl{sup -} in sea water/ice

    Energy Technology Data Exchange (ETDEWEB)

    Michelsen, R.; Walker, R. [Randolph-Macon College, Department of Chemistry (United States); Shillady, D., E-mail: quantummechanicsllc@msn.com [Virginia Commonwealth University, Department of Chemistry (United States)

    2012-10-15

    In this article, we present finite cluster models of aqueous solutes [NaCl(H{sub 2}O){sub 10}, NaCl(H{sub 2}O){sub 5}, and (H{sub 2}O){sub 6}] in terms of molecular geometry and vibrational spectra for interpretation of experimental infrared spectra of NaCl brine solutions. The quantum chemistry program GAMESS is used to optimize the model clusters to a local minimum energy gradient of less than 5.0d-6 hartrees/bohr with B3LYP in a gaussian basis of 6-31G(d,p). Harmonic frequencies are computed for comparison with the infrared spectra measured by attenuated total reflection of a temperature-controlled Ge plate under a layer of cold brine solution. The motivation for this research is to understand the mechanism by which freezing seawater excludes halide ions (mainly Cl{sup -}) and why the O-H stretching region of the spectra changes with temperature. Frost flowers, sea ice, and snow in marine environments contain concentrated halides in liquid brine at their surfaces which lead to catalytic destruction of low-altitude ozone in the polar regions of the Earth.

  8. Assessment of the quality of water by hierarchical cluster and variance analyses of the Koudiat Medouar Watershed, East Algeria

    Science.gov (United States)

    Tiri, Ammar; Lahbari, Noureddine; Boudoukha, Abderrahmane

    2017-12-01

    The assessment of surface water in Koudiat Medouar watershed is very important especially when it comes to pollution of the dam waters by discharges of wastewater from neighboring towns in Oued Timgad, who poured into the basin of the dam, and agricultural lands located along the Oued Reboa. To this end, the multivariable method was used to evaluate the spatial and temporal variation of the water surface quality of the Koudiat Medouar dam, eastern Algeria. The stiff diagram has identified two main hydrochemical facies. The first facies Mg-HCO3 is reflected in the first sampling station (Oued Reboa) and in the second one (Oued Timgad), while the second facies Mg-SO4 is reflected in the third station (Basin Dam). The results obtained by the analysis of variance show that in the three stations all parameters are significant, except for Na, K and HCO3 in the first station (Oued Reboa) and the EC in the second station (Oued Timgad) and at the end NO3 and pH in the third station (Basin Dam). Q-mode hierarchical cluster analysis showed that two main groups in each sampling station. The chemistry of major ions (Mg, Ca, HCO3 and SO4) within the three stations results from anthropogenic impacts and water-rock interaction sources.

  9. Clay-Alcohol-Water Dispersions: Anomalous Viscosity Changes Due to Network Formation of Clay Nanosheets Induced by Alcohol Clustering.

    Science.gov (United States)

    Kimura, Yuji; Haraguchi, Kazutoshi

    2017-05-16

    Clay-alcohol-water ternary dispersions were compared with alcohol-water binary mixtures in terms of viscosity and optical absorbance. Aqueous clay dispersions to which lower alcohols (ethanol, 1-propanol, 2-propanol, and tert-butanol) were added exhibited significant viscosity anomalies (maxima) when the alcohol content was 30-55 wt %, as well as optical absorbance anomalies (maxima). The maximum viscosity (η max ) depended strongly on the clay content and varied between 300 and 8000 mPa·s, making it remarkably high compared with the viscosity anomalies (2 mPa·s) observed in alcohol-water binary mixtures. The alcohol content at η max decreased as the hydrophobicity of the alcohol increased. The ternary dispersions with viscosity anomalies exhibited thixotropic behaviors. The effects of other hydrophilic solvents (glycols) and other kinds of clays were also clarified. Based on these findings and the average particle size changes, the viscosity anomalies in the ternary dispersions were explained by alcohol-clustering-induced network formation of the clay nanosheets. It was estimated that 0.9, 1.7, and 2.5 H 2 O molecules per alcohol molecule were required to stabilize the ethanol, 2-propanol, and tert-butanol, respectively, in the clay-alcohol-water dispersions.

  10. Optimal water allocation in small hydropower plants between traditional and non-traditional water users: merging theory and existing practices.

    Science.gov (United States)

    Gorla, Lorenzo; Crouzy, Benoît; Perona, Paolo

    2014-05-01

    Water demand for hydropower production is increasing together with the consciousness of the importance of riparian ecosystems and biodiversity. Some Cantons in Switzerland and other alpine regions in Austria and in Süd Tiröl (Italy) started replacing the inadequate concept of Minimum Flow Requirement (MFR) with a dynamic one, by releasing a fix percentage of the total inflow (e.g. 25 %) to the environment. Starting from a model proposed by Perona et al. (2013) and the need of including the environment as an actual water user, we arrived to similar qualitative results, and better quantitative performances. In this paper we explore the space of non-proportional water repartition rules analysed by Gorla and Perona (2013), and we propose new ecological indicators which are directly derived from current ecologic evaluation practices (fish habitat modelling and hydrological alteration). We demonstrate that both MFR water redistribution policy and also proportional repartition rules can be improved using nothing but available information. Furthermore, all water redistribution policies can be described by the model proposed by Perona et al. (2013) in terms of the Principle of Equal Marginal Utility (PEMU) and a suitable class of nonlinear functions. This is particularly useful to highlights implicit assumptions and choosing best-compromise solutions, providing analytical reasons explaining why efficiency cannot be attained by classic repartition rules. Each water repartition policy underlies an ecosystem monetization and a political choice always has to be taken. We explicit the value of the ecosystem health underlying each policy by means of the PEMU under a few assumptions, and discuss how the theoretic efficient redistribution law obtained by our approach is feasible and doesn't imply high costs or advanced management tools. For small run-of-river power plants, this methodology answers the question "how much water should be left to the river?" and is therefore a

  11. Assessing Many-Body Effects of Water Self-Ions. I: OH-(H2O) n Clusters.

    Science.gov (United States)

    Egan, Colin K; Paesani, Francesco

    2018-04-10

    The importance of many-body effects in the hydration of the hydroxide ion (OH - ) is investigated through a systematic analysis of the many-body expansion of the interaction energy carried out at the CCSD(T) level of theory, extrapolated to the complete basis set limit, for the low-lying isomers of OH - (H 2 O) n clusters, with n = 1-5. This is accomplished by partitioning individual fragments extracted from the whole clusters into "groups" that are classified by both the number of OH - and water molecules and the hydrogen bonding connectivity within each fragment. With the aid of the absolutely localized molecular orbital energy decomposition analysis (ALMO-EDA) method, this structure-based partitioning is found to largely correlate with the character of different many-body interactions, such as cooperative and anticooperative hydrogen bonding, within each fragment. This analysis emphasizes the importance of a many-body representation of inductive electrostatics and charge transfer in modeling OH - hydration. Furthermore, the rapid convergence of the many-body expansion of the interaction energy also suggests a rigorous path for the development of analytical potential energy functions capable of describing individual OH - -water many-body terms, with chemical accuracy. Finally, a comparison between the reference CCSD(T) many-body interaction terms with the corresponding values obtained with various exchange-correlation functionals demonstrates that range-separated, dispersion-corrected, hybrid functionals exhibit the highest accuracy, while GGA functionals, with or without dispersion corrections, are inadequate to describe OH - -water interactions.

  12. Analysis of the Sodium Recirculation Theory of Solute Coupled Water Transport in Small Intestine

    DEFF Research Database (Denmark)

    Larsen, E. H.; Sørensen, Jens Nørkær; Sørensen, J. B.

    2002-01-01

    Our previous mathematical model of solute-coupled water transport through the intestinal epithelium is extended for dealing with electrolytes rather than electroneutral solutes. A 3Na+-2K+ pump in the lateral membranes provides the energy-requiring step for driving transjunctional and translateral......, computations predict that the concentration differences between lis and bathing solutions are small for all three ions. Nevertheless, the diffusion fluxes of the ions out of lis significantly exceed their mass transports. It is concluded that isotonic transport requires recirculation of all three ions....... The computed sodium recirculation flux that is required for isotonic transport corresponds to that estimated in experiments on toad small intestine. This result is shown to be robust and independent of whether the apical entrance mechanism for the sodium ion is a channel, a SGLT1 transporter driving inward...

  13. Hydration structure and dynamics of a hydroxide ion in water clusters of varying size and temperature: Quantum chemical and ab initio molecular dynamics studies

    International Nuclear Information System (INIS)

    Bankura, Arindam; Chandra, Amalendu

    2012-01-01

    Highlights: ► A theoretical study of hydroxide ion-water clusters is carried for varying cluster size and temperature. ► The structures of OH − (H 2 O) n are found out through quantum chemical calculations for n = 4, 8, 16 and 20. ► The finite temperature behavior of the clusters is studied through ab initio dynamical simulations. ► The spectral features of OH modes (deuterated) and their dependence on hydrogen bonding states of water are discussed. ► The mechanism and kinetics of proton transfer processes in these anionic clusters are also investigated. - Abstract: We have investigated the hydration structure and dynamics of OH − (H 2 O) n clusters (n = 4, 8, 16 and 20) by means of quantum chemical and ab initio molecular dynamics calculations. Quantum chemical calculations reveal that the solvation structure of the hydroxide ion transforms from three and four-coordinated surface states to five-coordinated interior state with increase in cluster size. Several other isomeric structures with energies not very different from the most stable isomer are also found. Ab initio simulations show that the most probable configurations at higher temperatures need not be the lowest energy isomeric structure. The rates of proton transfer in these clusters are found to be slower than that in bulk water. The vibrational spectral calculations reveal distinct features for free OH (deuterated) stretch modes of water in different hydrogen bonding states. Effects of temperature on the structural and dynamical properties are also investigated for the largest cluster considered here.

  14. Clustering and Support Vector Regression for Water Demand Forecasting and Anomaly Detection

    Directory of Open Access Journals (Sweden)

    Antonio Candelieri

    2017-03-01

    Full Text Available This paper presents a completely data-driven and machine-learning-based approach, in two stages, to first characterize and then forecast hourly water demand in the short term with applications of two different data sources: urban water demand (SCADA data and individual customer water consumption (AMR data. In the first case, reliable forecasting can be used to optimize operations, particularly the pumping schedule, in order to reduce energy-related costs, while in the second case, the comparison between forecast and actual values may support the online detection of anomalies, such as smart meter faults, fraud or possible cyber-physical attacks. Results are presented for a real case: the water distribution network in Milan.

  15. Diagnosis of small capacity reverse osmosis desalination unit for domestic water

    International Nuclear Information System (INIS)

    Hillali, Z.; Hamed, A.; Elfil, Hamza; Ferjani, E.

    2009-01-01

    Tunisian norm of drinking water tolerates a maximum TDS of 1.5 g/L, and the domestic water presents usually a salinity grater than 500 mg/L. In the last years, several small capacity reverse osmosis desalination prototypes have been marketed. They are used to desalinate brackish water with TDS lower than 1.5 g/L. This RO unit, tested with tap waters during four years, was diagnosed. The RO unit produces 10-15 L/Hour with a recovery rate between 25 and 40 pour cent and salt rejection in order of 90 pour cent. The salinity of the tested domestic water is located between 0.4 and 1.4 g/L. Water pretreatment is composed of three filtration operations (cartridge filter, granulate active carbon filter and 5 =m cartridge filter). Pretreated water is pumped through RO membrane with maximum pressure of 6 bars. At the 4th year, the RO unit performances were substantial decreased. Recovery rate and salt rejection fall down more than 50 and 100% respectively and the pressure drop increase from 1 to 2.1 bar The membrane regeneration allowed only the rate recovery restoration. The membrane selectivity was not improved. The membrane seems irreversibly damaged by the tap water chlorine none retained by the deficient pretreatment. An autopsy of the used RO membrane was done by different analysis techniques as SEM/EDX, AFM, XRD and FTIR spectroscopy. The analysis of membrane (proper and used) surfaces show a deposit film on the used membrane witch evaluated to environ 2 =m, it indicates a fooling phenomenon. The SEM photos show deterioration on the active layer material of the membrane witch seems attacked by the tap water chlorine. The X Rays Diffraction and FTIR show that the deposit collected on the used membrane contains organic and mineral (Gypsum, SiO 2 and clays) materials. Silicates and clays can exist in tap waters and reach the RO membrane when the pretreatment micro-filter became deficient. The Gypsum presence is due only to germination on the membrane.

  16. Worlding via water:Desalination, cluster development and the ‘stickiness’ of commodities

    OpenAIRE

    Usher, Mark

    2018-01-01

    Whilst it may no longer be particularly controversial to highlight water as a matter of politics, to describe water’s matter as political still challenges mainstream understandings of natural resource management. Indeed, water provides a sticky medium for the formation and consolidation of broader social, economic and discursive relations, which are enabled or constrained by the production history or ‘cultural biography’ of the commodity. This has been widely demonstrated in relation to capit...

  17. Modeling and Clustering Water Demand Patterns from Real-World Smart Meter Data

    OpenAIRE

    CHEIFETZ , Nicolas; Noumir , Zineb; Same , Allou; SANDRAZ , Anne-Claire; FELIERS , Cédric; HEIM , Véronique

    2017-01-01

    Nowadays, drinking water utilities need an acute comprehension of the water demand on their distribution network, in order to efficiently operate the optimization of resources, manage billing and propose new customer services. With the emergence of smart grids, based on automated meter reading (AMR), a better understanding of the consumption modes is now accessible for smart cities with more granularities. In this context, this paper evaluates a novel methodology for identif...

  18. Small photon beam measurements using radiochromic film and Monte Carlo simulations in a water phantom

    International Nuclear Information System (INIS)

    Garcia-Garduno, Olivia A.; Larraga-Gutierrez, Jose M.; Rodriguez-Villafuerte, Mercedes; Martinez-Davalos, Arnulfo; Celis, Miguel A.

    2010-01-01

    This work reports the use of both GafChromic EBT film immersed in a water phantom and Monte Carlo (MC) simulations for small photon beam stereotactic radiosurgery dosimetry. Circularly collimated photon beams with diameters in the 4-20 mm range of a dedicated 6 MV linear accelerator (Novalis (registered) , BrainLAB, Germany) were used to perform off-axis ratios, tissue maximum ratios and total scatter factors measurements, and MC simulations. GafChromic EBT film data show an excellent agreement with MC results (<2.7%) for all measured quantities.

  19. Analysis of a small break loss-of-coolant accident of pressurized water reactor by APROS

    Energy Technology Data Exchange (ETDEWEB)

    Al-Falahi, A. [Helsinki Univ. of Technology, Espoo (Finland); Haennine, M. [VTT Energy, Espoo (Finland); Porkholm, K. [IVO International, Ltd., Vantaa (Finland)

    1995-09-01

    The purpose of this paper is to study the capability of APROS (Advanced PROcess Simulator) code to simulate the real plant thermal-hydraulic transient of a Small Break Loss-Of-Coolant Accident (SBLOCA) of Loss-Of-Fluid Test (LOFT) facility. The LOFT is a scaled model of a Pressurized Water Reactor (PWR). This work is a part of a larger validation of the APROS thermal-hydraulic models. The results of SBLOCA transient calculated by APROS showed a reasonable agreement with the measured data.

  20. Water and oxygen induced degradation of small molecule organic solar cells

    DEFF Research Database (Denmark)

    Hermenau, Martin; Riede, Moritz; Leo, Karl

    2011-01-01

    Small molecule organic solar cells were studied with respect to water and oxygen induced degradation by mapping the spatial distribution of reaction products in order to elucidate the degradation patterns and failure mechanisms. The active layers consist of a 30 nm bulk heterojunction formed......,4′-diamine p-doped with C60F36 (MeO-TPD:C60F36), which acted as hole transporting layer. Indium-tin-oxide (ITO) and aluminum served as hole and electron collecting electrode, respectively. Time-of-flight secondary ion mass spectrometry (TOF-SIMS) and X-ray photoelectron spectroscopy (XPS) in conjunction...... of aluminum oxide at the BPhen/Al interface, and diffusion of water into the ZnPc:C60 layer where ZnPc becomes oxidized. Finally, diffusion from the electrodes was found to have no or a negligible effect on the device lifetime....

  1. Origin of nanodiamonds from Allende constrained by statistical analysis of C isotopes from small clusters of acid residue by NanoSIMS

    Science.gov (United States)

    Lewis, Josiah B.; Floss, Christine; Gyngard, Frank

    2018-01-01

    Meteoritic nanodiamonds carry noble gases with anomalies in their stable isotopes that have drawn attention to their potentially presolar origin. Measurements of 12C/13C isotope ratios of presolar nanodiamonds are essential to understanding their origins, but bulk studies do not show notable deviations from the solar system 12C/13C ratio. We implemented a technique using secondary ion mass spectrometry with maximized spatial resolution to measure carbon isotopes in the smallest clusters of nanodiamonds possible. We measured C and Si from clusters containing as few as 1000 nanodiamonds, the smallest clusters of nanodiamonds measured to date by traditional mass spectrometry. This allowed us to investigate many possible complex compositions of the nanodiamonds, both through direct methods and statistical analysis of the distributions of observed isotopic ratios. Analysis of the breadth of distributions of carbon isotopic ratios for a number of ∼1000-nanodiamond aggregates indicates that the 12C/13C ratio may be drawn from multiple Gaussian distributions about different isotopic ratios, which implies the presence of presolar material. The mean isotopic ratio is consistent with the solar system value, so presolar components are required to be either low in concentration, or to have a mean ratio close to that of the solar system. Supernovae are likely candidates for the source of such a presolar component, although asymptotic giant branch stars are not excluded. A few aggregates show deviations from the mean 12C/13C ratio large enough to be borderline detections of enrichments in 13C. These could be caused by the presence of a small population of nanodiamonds formed from sources that produce extremely 13C-rich material, such as J-stars, novae, born-again asymptotic giant branch stars, or supernovae. Of these possible sources, only supernovae would account for the anomalous noble gases carried in the nanodiamonds.

  2. Leak Detection in Water-Filled Small-Diameter Polyethylene Pipes by Means of Acoustic Emission Measurements

    OpenAIRE

    Alberto Martini; Marco Troncossi; Alessandro Rivola

    2016-01-01

    The implementation of effective strategies to manage leaks represents an essential goal for all utilities involved with drinking water supply in order to reduce water losses affecting urban distribution networks. This study concerns the early detection of leaks occurring in small-diameter customers’ connections to water supply networks. An experimental campaign was carried out in a test bed to investigate the sensitivity of Acoustic Emission (AE) monitoring to water leaks. Damages were artifi...

  3. Mapping diffuse interstellar bands in the local ISM on small scales via MUSE 3D spectroscopy. A pilot study based on globular cluster NGC 6397

    Science.gov (United States)

    Wendt, Martin; Husser, Tim-Oliver; Kamann, Sebastian; Monreal-Ibero, Ana; Richter, Philipp; Brinchmann, Jarle; Dreizler, Stefan; Weilbacher, Peter M.; Wisotzki, Lutz

    2017-11-01

    Context. We map the interstellar medium (ISM) including the diffuse interstellar bands (DIBs) in absorption toward the globular cluster NGC 6397 using VLT/MUSE. Assuming the absorbers are located at the rim of the Local Bubble we trace structures on the order of mpc (milliparsec, a few thousand AU). Aims: We aimed to demonstrate the feasibility to map variations of DIBs on small scales with MUSE. The sightlines defined by binned stellar spectra are separated by only a few arcseconds and we probe the absorption within a physically connected region. Methods: This analysis utilized the fitting residuals of individual stellar spectra of NGC 6397 member stars and analyzed lines from neutral species and several DIBs in Voronoi-binned composite spectra with high signal-to-noise ratio (S/N). Results: This pilot study demonstrates the power of MUSE for mapping the local ISM on very small scales which provides a new window for ISM observations. We detect small scale variations in Na I and K I as well as in several DIBs within few arcseconds, or mpc with regard to the Local Bubble. We verify the suitability of the MUSE 3D spectrograph for such measurements and gain new insights by probing a single physical absorber with multiple sight lines.

  4. Estimates of ground-water recharge rates for two small basins in central Nevada

    International Nuclear Information System (INIS)

    Lichty, R.W.; McKinley, P.W.

    1995-01-01

    Estimates of ground-water recharge rates developed from hydrologic modeling studies are presented for 3-Springs and East Stewart basins, two small basins (analog sites) located in central Nevada. The analog-site studies were conducted to aid in the estimation of recharge to the paleohydrologic regime associated with ground water in the vicinity of Yucca Mountain under wetter climatic conditions. The two analog sites are located to the north and at higher elevations than Yucca Mountain, and the prevailing (current) climatic conditions at these sites is thought to be representative of the possible range of paleoclimatic conditions in the general area of Yucca Mountain during the Quaternary. Two independent modeling approaches were conducted at each of the analog sites using observed hydrologic data on precipitation, temperature, solar radiation, stream discharge, and chloride-ion water chemistry for a 6-year study period (October 1986 through September 1992). Both models quantify the hydrologic water-balance equation and yield estimates of ground-water recharge, given appropriate input data. Results of the modeling approaches support the conclusion that reasonable estimates of average-annual recharge to ground water range from about 1 to 3 centimeters per year for 3-Springs basin (the drier site), and from about 30 to 32 centimeters per year for East Stewart basin (the wetter site). The most reliable results are those derived from a reduced form of the chloride-ion model because they reflect integrated, basinwide processes in terms of only three measured variables: precipitation amount, precipitation chemistry, and streamflow chemistry

  5. Improving the ecohydrological and economic efficiency of Small Hydropower Plants with water diversion

    Science.gov (United States)

    Razurel, Pierre; Gorla, Lorenzo; Tron, Stefania; Niayifar, Amin; Crouzy, Benoît; Perona, Paolo

    2018-03-01

    Water exploitation for energy production from Small Hydropower Plant (SHP) is increasing despite human pressure on freshwater already being very intense in several countries. Preserving natural rivers thus requires deeper understanding of the global (i.e., ecological and economic) efficiency of flow-diversion practice. In this work, we show that the global efficiency of SHP river intakes can be improved by non-proportional flow-redistribution policies. This innovative dynamic water allocation defines the fraction of water released to the river as a nonlinear function of river runoff. Three swiss SHP case studies are considered to systematically test the global performance of such policies, under both present and future hydroclimatic regimes. The environmental efficiency is plotted versus the economic efficiency showing that efficient solutions align along a (Pareto) frontier, which is entirely formed by non-proportional policies. On the contrary, other commonly used distribution policies generally lie below the Pareto frontier. This confirms the existence of better policies based on non-proportional redistribution, which should be considered in relation to implementation and operational costs. Our results recommend abandoning static (e.g., constant-minimal-flow) policies in favour of non-proportional dynamic ones towards a more sustainable use of the water resource, also considering changing hydroclimatic scenarios.

  6. Gas and water permeability of concrete for reactor buildings small specimens

    International Nuclear Information System (INIS)

    Mills, R.H.

    1986-03-01

    The effect on permeability of artifical aging by drying shrinkage and by freeze-thaw was determined by observing mass transfer of gas and water under a pressure gradient. It was found that damage due to freeze-thaw was negligible but that cracking around aggregate caused by drying shrinkage resulted in significantly increased permeability to both gas and water. The absence of freeze-thaw damage was attributed to self-dessication. Since the concrete was not exposed to an external source of water, the chemical reaction was sustained by consumption of mixing water. The resulting air voids were, apparently, sufficient to absorb expansive pressures due to ice formation. The response to lateral prestress was different for cracked and uncracked concrete. Although, in all cases, increased prestress resulted in reduced leakage, the effect was stronger in cracked concrete. Mean pore diameter as determined by gas diffusion was not, however, substantially affected because the leakage in cracked concrete remained very low. Reinforcing steel did not have a great influence on permeability of small specimens. Gas transmission through concrete was strongly influenced by moisture content. Free moisture constituted a barrier to gas flow, acting as a virtual solid. This is important since aging of concrete results in reduced free moisture. Ultrasonic pulse velocity appeared to vary with moisture content and porosity of concrete in the same way as gas permeability and gave promise of being effective for in-situ monitoring of concrete in reactor buildings

  7. Removal of inorganic As5+ from a small drinking water system

    Directory of Open Access Journals (Sweden)

    MARJANA SIMONIC

    2009-01-01

    Full Text Available The drinking water from a small drinking water system contained arsenic in a concentration of about 50 μg/L. Chemical analyses showed that the pentavalent form of arsenic was present. Since the MCL value is 10 μg/L, it was necessary to implement a technological treatment to make the water suitable for drinking. In order to do so, two technologies were suggested: activated alumina and a-FeOOH (TehnoArz, TA adsorption media. Experiments using both adsorption media were performed on a laboratory scale. It was possible to remove arsenic to below 1 μg/L. The maximal adsorption capacity was found to be 12.7 mg of As5+ per gram of a-FeOOH. Moreover, all the important physico–chemical parameters of the water remained practically unchanged after the treatment. Only a slight release of iron from the media was observed. The Fe–As bond was studied by means of chemical analysis and X-ray powder diffraction. Finally, in addition to showing the capability of arsenic removal by a-FeOOH, a comprehensive optimization of the technological parameters of the selected technology is provided.

  8. Small leak detection by measuring surface oscillation during sodium-water reaction in steam generator

    International Nuclear Information System (INIS)

    Nei, Hiromichi; Hori, Masao

    1977-01-01

    Small leak sodium-water reaction tests were conducted to develop various kinds of leak detectors for the sodium-heated steam generator in FBR. The super-heated steam was injected into sodium in a reaction vessel having a sodium free surface, simulating the steam generator. The level gauge in the reaction vessel generated the most reliable signal among detectors, as long as the leak rates were relatively high. The level gauge signal was estimated to be the sodium surface oscillation caused by hydrogen bubbles produced in sodium-water reaction. Experimental correlation was derived, predicting the amplitude as a function of leak rate, hydrogen dissolution ratio, bubble rise velocity and other parameters concerned, assuming that the surface oscillation is in proportion to the gas hold-up. The noise amplitude under normal operation without water leak was increased with sodium flow rate and found to be well correlated with Froud number. These two correlations predict that a water leak in a ''MONJU'' class (300 MWe) steam generator could possibly be detected by level gauges at a leak rate above 2 g/sec. (auth.)

  9. Proton transport facilitating water-oxidation: the role of second sphere ligands surrounding the catalytic metal cluster.

    Science.gov (United States)

    Bao, Han; Dilbeck, Preston L; Burnap, Robert L

    2013-10-01

    The ability of PSII to extract electrons from water, with molecular oxygen as a by-product, is a remarkable biochemical and evolutionary innovation. From an evolutionary perspective, the invention of PSII approximately 2.7 Ga led to the accelerated accumulation of biomass in the biosphere and the accumulation of oxygen in the atmosphere, a combination that allowed for the evolution of a much more complex and extensive biosphere than would otherwise have been possible. From the biochemical and enzymatic perspective, PSII is remarkable because of the thermodynamic and kinetic obstacles that needed to have been overcome to oxidize water as the ultimate photosynthetic electron donor. This article focuses on how proton release is an integral part of how these kinetic and thermodynamic obstacles have been overcome: the sequential removal of protons from the active site of H2O-oxidation facilitates the multistep oxidation of the substrate water at the Mn4CaOx, the catalytic heart of the H2O-oxidation reaction. As noted previously, the facilitated deprotonation of the Mn4CaOx cluster exerts a redox-leveling function preventing the accumulation of excess positive charge on the cluster, which might otherwise hinder the already energetically difficult oxidation of water. Using recent results, including the characteristics of site-directed mutants, the role of the second sphere of amino acid ligands and the associated network of water molecules surrounding the Mn4CaOx is discussed in relation to proton transport in other systems. In addition to the redox-leveling function, a trapping function is assigned to the proton release step occurring immediately prior to the dioxygen chemistry. This trapping appears to involve a yet-to-be clarified gating mechanism that facilitates to coordinated release of a proton from the neighborhood of the active site thereby insuring that the backward charge-recombination reaction does not out-compete the forward reaction of dioxygen chemistry

  10. Adsorption of single Li and the formation of small Li clusters on graphene for the anode of lithium-ion batteries.

    Science.gov (United States)

    Fan, Xiaofeng; Zheng, W T; Kuo, Jer-Lai; Singh, David J

    2013-08-28

    We analyzed the adsorption of Li on graphene in the context of anodes for lithium-ion batteries (LIBs) using first-principles methods including van der Waals interactions. We found that although Li can reside on the surface of defect-free graphene under favorable conditions, the binding is much weaker than to graphite and the concentration on a graphene surface is not higher than in graphite. At low concentration, Li ions spread out on graphene because of Coulomb repulsion. With increased Li content, we found that small Li clusters can be formed on graphene. Although this result suggests that graphene nanosheets can conceivably have a higher ultimate Li capacity than graphite, it should be noted that such nanoclusters can potentially nucleate Li dendrites, leading to failure. The implications for nanostructured carbon anodes in batteries are discussed.

  11. Improving service delivery of water, sanitation, and hygiene in primary schools: a cluster-randomized trial in western Kenya.

    Science.gov (United States)

    Alexander, Kelly T; Dreibelbis, Robert; Freeman, Matthew C; Ojeny, Betty; Rheingans, Richard

    2013-09-01

    Water, sanitation, and hygiene (WASH) programs in schools have been shown to improve health and reduce absence. In resource-poor settings, barriers such as inadequate budgets, lack of oversight, and competing priorities limit effective and sustained WASH service delivery in schools. We employed a cluster-randomized trial to examine if schools could improve WASH conditions within existing administrative structures. Seventy schools were divided into a control group and three intervention groups. All intervention schools received a budget for purchasing WASH-related items. One group received no further intervention. A second group received additional funding for hiring a WASH attendant and making repairs to WASH infrastructure, and a third group was given guides for student and community monitoring of conditions. Intervention schools made significant improvements in provision of soap and handwashing water, treated drinking water, and clean latrines compared with controls. Teachers reported benefits of monitoring, repairs, and a WASH attendant, but quantitative data of WASH conditions did not determine whether expanded interventions out-performed our budget-only intervention. Providing schools with budgets for WASH operational costs improved access to necessary supplies, but did not ensure consistent service delivery to students. Further work is needed to clarify how schools can provide WASH services daily.

  12. SMALL ROV MARINE BOAT FOR BATHYMETRY SURVEYS OF SHALLOW WATERS – POTENTIAL IMPLEMENTATION IN MALAYSIA

    Directory of Open Access Journals (Sweden)

    K. T. Suhari

    2017-10-01

    Full Text Available Current practices in bathymetry survey (available method are indeed having some limitations. New technologies for bathymetry survey such as using unmanned boat has becoming popular in developed countries - filled in and served those limitations of existing survey methods. Malaysia as one of tropical country has it own river/water body characteristics and suitable approaches in conducting bathymetry survey. Thus, a study on this emerging technology should be conducted using enhanced version of small ROV boat with Malaysian rivers and best approaches so that the surveyors get benefits from the innovative surveying product. Among the available ROV boat for bathymetry surveying in the market, an Indonesian product called SHUMOO is among the promising products – economically and practically proven using a few sample areas in Indonesia. The boat was equipped and integrated with systems of remote sensing technology, GNSS, echo sounder and navigational engine. It was designed for riverbed surveys on shallow area such as small /medium river, lakes, reservoirs, oxidation/detention pond and other water bodies. This paper tries to highlight the needs and enhancement offered to Malaysian’ bathymetry surveyors/practitioners on the new ROV boat which make their task easier, faster, safer, economically effective and better riverbed modelling results. The discussion continues with a sample of Indonesia river (data collection and modelling since it is mostly similar to Malaysia’s river characteristics and suggests some improvement for Malaysia best practice.

  13. Small Rov Marine Boat for Bathymetry Surveys of Shallow Waters - Potential Implementation in Malaysia

    Science.gov (United States)

    Suhari, K. T.; Karim, H.; Gunawan, P. H.; Purwanto, H.

    2017-10-01

    Current practices in bathymetry survey (available method) are indeed having some limitations. New technologies for bathymetry survey such as using unmanned boat has becoming popular in developed countries - filled in and served those limitations of existing survey methods. Malaysia as one of tropical country has it own river/water body characteristics and suitable approaches in conducting bathymetry survey. Thus, a study on this emerging technology should be conducted using enhanced version of small ROV boat with Malaysian rivers and best approaches so that the surveyors get benefits from the innovative surveying product. Among the available ROV boat for bathymetry surveying in the market, an Indonesian product called SHUMOO is among the promising products - economically and practically proven using a few sample areas in Indonesia. The boat was equipped and integrated with systems of remote sensing technology, GNSS, echo sounder and navigational engine. It was designed for riverbed surveys on shallow area such as small /medium river, lakes, reservoirs, oxidation/detention pond and other water bodies. This paper tries to highlight the needs and enhancement offered to Malaysian' bathymetry surveyors/practitioners on the new ROV boat which make their task easier, faster, safer, economically effective and better riverbed modelling results. The discussion continues with a sample of Indonesia river (data collection and modelling) since it is mostly similar to Malaysia's river characteristics and suggests some improvement for Malaysia best practice.

  14. Testing of the multi-application small light water reactor (MASLWR) passive safety systems

    International Nuclear Information System (INIS)

    Reyes, Jose N.; Groome, John; Woods, Brian G.; Young, Eric; Abel, Kent; Yao, You; Yoo, Yeon Jong

    2007-01-01

    Experimental thermal hydraulic research has been conducted at Oregon State University for the purpose of assessing the performance of a new reactor design concept, the multi-application small light water reactor (MASLWR). The MASLWR is a pressurized light water reactor design with a net output of 35 MWe that uses natural circulation in both normal and transient operation. Due to its small size, portability and modularity, the MASLWR design is well suited to help fill the potential need for grid appropriate reactor designs for smaller electricity grids as may be found in developing or remote regions. The purpose of the OSU MASLWR test facility is to assess the operation of the MASLWR under normal full operating pressure and full temperature conditions and to assess the passive safety systems under transient conditions. The data generated by the testing program will be used to assess computer code calculations and to provide a better understanding of the thermal-hydraulic phenomena in the design of the MASLWR NSSS. During this testing program, four tests were conducted at the OSU MASLWR test facility. These tests included one design basis accident and one beyond design basis accident. During the performance of these tests, plant operations to include start up, normal operation and shut down evolutions were demonstrated successfully

  15. Life Cycle Environmental Impacts of Disinfection Technologies Used in Small Drinking Water Systems.

    Science.gov (United States)

    Jones, Christopher H; Shilling, Elizabeth G; Linden, Karl G; Cook, Sherri M

    2018-03-06

    Small drinking water systems serve a fifth of the U.S. population and rely heavily on disinfection. While chlorine disinfection is common, there is interest in minimizing chemical addition, especially due to carcinogenic disinfection byproducts and chlorine-resistant pathogens, by using ultraviolet technologies; however, the relative, broader environmental impacts of these technologies are not well established, especially in the context of small (environmental trade-offs between chlorine and ultraviolet disinfection via comparative life cycle assessment. The functional unit was the production of 1 m 3 of drinking water to U.S. Treatment included cartridge filtration followed by either chlorine disinfection or ultraviolet disinfection with chlorine residual addition. Environmental performance was evaluated for various chlorine contact zone materials (plastic, concrete, steel), ultraviolet validation factors (1.2 to 4.4), and electricity sources (renewable; U.S. average, high, and low impact grids). Performance was also evaluated when filtration and chlorine residual were not required. From a life cycle assessment perspective, replacing chlorine with UV was preferred only in a limited number of cases (i.e., high pumping pressure but filtration is not required). In all others, chlorine was environmentally preferred, although some contact zone materials and energy sources had an impact on the comparison. Utilities can use these data to inform their disinfection technology selection and operation to minimize environmental and human health impacts.

  16. Natural products phytotoxicity A bioassay suitable for small quantities of slightly water-soluble compounds.

    Science.gov (United States)

    Dornbos, D L; Spencer, G F

    1990-02-01

    A large variety of secondary metabolites that can inhibit germination and/or seedling growth are produced by plants in low quantities. The objective of this study was to develop a bioassay capable of reliably assessing reductions in germination percentage and seedling length of small-seeded plant species caused by exposure to minute quantities of these compounds. The germination and growth of alfalfa (Medicago saliva), annual ryegrass (Lolium multiflorum), and velvetleaf (Abutilon theophrasti) were evaluated against six known phytotoxins from five chemical classes; cinmethylin (a herbicidal cineole derivative) was selected as a comparison standard. Each phytotoxin, dissolved in a suitable organic solvent, was placed on water-agar in small tissue culture wells. After the solvent evaporated, imbibed seeds were placed on the agar; after three days, germination percentages and seedling lengths were measured. Compared to a commonly used filter paper procedure, this modified agar bioassay required smaller quantities of compound per seed for comparable bioassay results. This bioassay also readily permitted the measurement of seedling length, a more sensitive indicator of phytotoxicity than germination. Seedling length decreased sigmoidally as the toxin concentration increased logarithmically. Phytotoxicity was a function of both compound and plant species. Cinmethylin, a grass herbicide, reduced the length of annual ryegrass seedlings by 90-100%, whereas that of alfalfa and velvetleaf was inhibited slightly. The agar bioassay facilitated the rapid and reliable testing of slightly water-soluble compounds, requiring only minute quantities of each compound to give reproducible results.

  17. Dynamics of Neutral Cluster Growth and Cluster Ion Fragmentation for Toluene/Water, Aniline/Argon, and 4-Fluorostyrene/Argon Clusters: Covariance Mapping of the Mass Spectral Data

    National Research Council Canada - National Science Library

    Foltin, M

    1998-01-01

    .... To explore sensitivity of the parent ion/fragment ion correlation coefficient to cluster fragmentation, correlation coefficients are measured as a function of ionization photon energy as thresholds...

  18. Integrated energy and waste water solutions to solve small town municipal service delivery problems in South Africa

    CSIR Research Space (South Africa)

    Du Plessis, C

    2010-02-01

    Full Text Available Providing municipal services such as electricity and waste water treatment is a major challenge for small towns that often lack the institutional capacity to manage and maintain the necessary infrastructure. High levels of poverty in these towns...

  19. Estimates of ground-water recharge rates for two small basins in central Nevada

    Science.gov (United States)

    Lichty, R.W.; McKinley, P.W.

    1995-01-01

    Estimates of ground-water recharge rates developed from hydrologic modeling studies are presented for 3-Springs and East Stewart basins. two small basins (analog sites) located in central Nevada. The analog-site studies were conducted to aid in the estimation of recharge to the paleohydrologic regime associated with ground water in the vicinity of Yucca Mountain under wetter climatic conditions. The two analog sites are located to the north and at higher elevations than Yucca Mountain, and the prevailing (current) climatic conditions at these sites is thought to be representative of the possible range of paleoclimatic conditions in the general area of Yucca Mountain during the Quaternary. Two independent modeling approaches were conducted at each of the analog sites using observed hydrologic data on precipitation, temperature, solar radiation stream discharge, and chloride-ion water chemistry for a 6-year study period (October 1986 through September 1992). Both models quantify the hydrologic water-balance equation and yield estimates of ground-water recharge, given appropriate input data. The first model uses a traditional approach to quantify watershed hydrology through a precipitation-runoff modeling system that accounts for the spatial variability of hydrologic inputs, processes, and responses (outputs) using a dailycomputational time step. The second model is based on the conservative nature of the dissolved chloride ion in selected hydrologic environments, and its use as a natural tracer allows the computation of acoupled, water and chloride-ion, mass-balance system of equations to estimate available water (sum ofsurface runoff and groundwater recharge). Results of the modeling approaches support the conclusion that reasonable estimates of average-annual recharge to ground water range from about 1 to 3 centimeters per year for 3-Springs basin (the drier site), and from about 30 to 32 centimeters per year for East Stewart basin (the wetter site). The most

  20. Water quality and small-scale land use mapping in the South-Chinese megacity Guangzhou

    Science.gov (United States)

    Strohschoen, R.; Azzam, R.; Baier, K.

    2011-12-01

    Since China adopted its "open-door" policy in 1978/ 79, the Pearl River Delta became one of the most rapid and dynamic urbanizing areas in East Asia due to migration, industrialization and globalization processes. The study area Guangzhou grew from a small town to a megacity with some 15 million inhabitants within less than 30 years. The rapid population growth and the urban and industrial expansion led to a remarkably increasing demand for freshwater, a high water consume and a rising sewage production. While economy and house constructions developed very fast, the expansion of water infrastructures could not keep pace with the urban growth. The consequences arising out of these situations are a serious deterioration of the surface and groundwater resources but also a degradation of living conditions and a threat to human health, particularly of the urban poor. In contrast to other studies that often consider the surface water quality outside Guangzhou, our focus was put on the urban Pearl River and its tributaries as well as urban groundwater and tap water. The study wa