WorldWideScience

Sample records for water cluster ions

  1. 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.

  2. 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.

  3. 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.)

  4. Cluster ion beam facilities

    International Nuclear Information System (INIS)

    Popok, V.N.; Prasalovich, S.V.; Odzhaev, V.B.; Campbell, E.E.B.

    2001-01-01

    A brief state-of-the-art review in the field of cluster-surface interactions is presented. Ionised cluster beams could become a powerful and versatile tool for the modification and processing of surfaces as an alternative to ion implantation and ion assisted deposition. The main effects of cluster-surface collisions and possible applications of cluster ion beams are discussed. The outlooks of the Cluster Implantation and Deposition Apparatus (CIDA) being developed in Guteborg University are shown

  5. 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)

  6. 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.

  7. Cluster Ions and Atmospheric Processes

    Science.gov (United States)

    D'Auria, R.; Turco, R. P.

    We investigate the properties and possible roles of naturally occurring ions under at- mospheric conditions. Among other things, the formation of stable charged molecular clusters represents the initial stages of aerosol nucleation [e.g., Keesee and Castle- man, 1982], while the conversion of vapor to aggregates is the first step in certain atmospheric phase transitions [e.g. Hamill and Turco, 2000]. We analyze the stability and size distributions of common ionic clusters by solving the differential equations describing their growth and loss. The necessary reaction rate coefficients are deter- mined using kinetic and thermodynamic data. The latter are derived from direct labo- ratory measurements of equilibrium constants, from the classical charged liquid drop model applied to large aggregates (i.e., the Thomson model [Thomson, 1906]), and from quantum mechanical calculations of the thermodynamic potentials associated with the cluster structures. This approach allows us to characterize molecular clusters across the entire size range from true molecular species to larger aggregates exhibiting macroscopic behavior [D'Auria, 2001]. Cluster systems discussed in this talk include the proton hydrates (PHs) and nitrate-water and nitrate-nitric acid series [D'Auria and Turco, 2001]. These ions have frequently been detected in the stratosphere and tropo- sphere [e.g., Arnold et al., 1977; Viggiano and Arnold, 1981]. We show how the pro- posed hybrid cluster model can be extended to a wide range of ion systems, including non-proton hydrates (NPHs), mixed-ligand clusters such as nitrate-water-nitric acid and sulfate-sulfuric acid-water, as well as more exotic species containing ammonia, pyridine and other organic compounds found on ions [e.g., Eisele, 1988; Tanner and Eisele, 1991]. References: Arnold, F., D. Krankowsky and K. H. Marien, First mass spectrometric measurements of posi- tive ions in the stratosphere, Nature, 267, 30-32, 1977. D'Auria, R., A study of ionic

  8. 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.

  9. 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...

  10. Binding energies of cluster ions

    International Nuclear Information System (INIS)

    Parajuli, R.; Matt, S.; Scheier, P.; Echt, O.; Stamatovic, A.; Maerk, T.D.

    2002-01-01

    The binding energy of charged clusters may be measured by analyzing the kinetic energy released in the metastable decay of mass selected parent ions. Using finite heat bath theory to determine the binding energies of argon, neon, krypton, oxygen and nitrogen from their respective average kinetic energy released were carried out. A high-resolution double focussing two-sector mass spectrometer of reversed Nier-Johnson type geometry was used. MIKE ( mass-analysed ion kinetic energy) were measured to investigate decay reactions of mass-selected ions. For the inert gases neon (Ne n + ), argon (Ar n + ) and krypton (Kr n + ), it is found that the binding energies initially decrease with increasing size n and then level off at a value above the enthalpy of vaporization of the condensed phase. Oxygen cluster ions shown a characteristic dependence on cluster size (U-shape) indicating a change in the metastable fragmentation mechanism when going from the dimer to the decamer ion. (nevyjel)

  11. 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.)

  12. 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.

  13. Recombination of cluster ions

    Science.gov (United States)

    Johnsen, Rainer

    1993-01-01

    Some of our recent work on molecular band emissions from recombination of molecular dimer ions (N4(+) and CO(+) CO) is discussed. Much of the experimental work was done by Y. S. Cao; the results on N4(+) recombination have been published. A brief progress report is given on our ongoing measurements of neutral products of recombination using the flowing-afterglow Langmuir-probe technique in conjunction with laser-induced fluorescence.

  14. 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.

  15. Observations of different core water cluster ions Y-(H2O)n (Y = O2, HOx, NOx, COx) and magic number in atmospheric pressure negative corona discharge mass spectrometry.

    Science.gov (United States)

    Sekimoto, Kanako; Takayama, Mitsuo

    2011-01-01

    Reliable mass spectrometry data from large water clusters Y(-)(H(2)O)(n) with various negative core ions Y(-) such as O(2)(-), HO(-), HO(2)(-), NO(2)(-), NO(3)(-), NO(3)(-)(HNO(3))(2), CO(3)(-) and HCO(4)(-) have been obtained using atmospheric pressure negative corona discharge mass spectrometry. All the core Y(-) ions observed were ionic species that play a central role in tropospheric ion chemistry. These mass spectra exhibited discontinuities in ion peak intensity at certain size clusters Y(-)(H(2)O)(m) indicating specific thermochemical stability. Thus, Y(-)(H(2)O)(m) may correspond to the magic number or first hydrated shell in the cluster series Y(-)(H(2)O)(n). The high intensity discontinuity at HO(-)(H(2)O)(3) observed was the first mass spectrometric evidence for the specific stability of HO(-)(H(2)O)(3) as the first hydrated shell which Eigen postulated in 1964. The negative ion water clusters Y(-)(H(2)O)(n) observed in the mass spectra are most likely to be formed via core ion formation in the ambient discharge area (760 torr) and the growth of water clusters by adiabatic expansion in the vacuum region of the mass spectrometers (≈1 torr). The detailed mechanism of the formation of the different core water cluster ions Y(-)(H(2)O)(n) is described. Copyright © 2010 John Wiley & Sons, Ltd.

  16. Experimental investigations of hydrogen cluster ions

    International Nuclear Information System (INIS)

    Lumig, H.A. van.

    1978-01-01

    Experiments to obtain information about the structure and stability of small hydrogen cluster ions have been performed. Attenuation and fragmentation measurements are presented of hydrogen cluster ions colliding with nitrogen, argon, hydrogen and helium over fixed energy ranges. The total collision and differential fragmentation cross sections are tabulated. (C.F.)

  17. Some properties of ion and cluster plasma

    International Nuclear Information System (INIS)

    Gudzenko, L.I.; Derzhiev, V.I.; Yakovlenko, S.I.

    1982-01-01

    The aggregate of problems connected with the physics of ion and cluster plasma is qualitatively considered. Such a plasma can exist when a dense gas is ionized by a hard ionizer. The conditions for the formation of an ion plasma and the difference between its characteristics and those of an ordinary electron plasma are discussed; a solvated-ion model and the distribution of the clusters with respect to the number of solvated molecules are considered. The recombination rate of the positively and negatively charged clusters is roughly estimated. The parameters of a ball-lightning plasma are estimated on the basis of the cluster model

  18. Crater formation by single ions, cluster ions and ion "showers"

    CERN Document Server

    Djurabekova, Flyura; Timko, Helga; Nordlund, Kai; Calatroni, Sergio; Taborelli, Mauro; Wuensch, Walter

    2011-01-01

    The various craters formed by giant objects, macroscopic collisions and nanoscale impacts exhibit an intriguing resemblance in shapes. At the same time, the arc plasma built up in the presence of sufficiently high electric fields at close look causes very similar damage on the surfaces. Although the plasma–wall interaction is far from a single heavy ion impact over dense metal surfaces or the one of a cluster ion, the craters seen on metal surfaces after a plasma discharge make it possible to link this event to the known mechanisms of the crater formations. During the plasma discharge in a high electric field the surface is subject to high fluxes (~1025 cm-2s-1) of ions with roughly equal energies typically of the order of a few keV. To simulate such a process it is possible to use a cloud of ions of the same energy. In the present work we follow the effect of such a flux of ions impinging the surface in the ‘‘shower’’ manner, to find the transition between the different mechanisms of crater formati...

  19. 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.

  20. CO2 laser photolysis of clustered ions, (1)

    International Nuclear Information System (INIS)

    Ikezoe, Yasumasa; Soga, Takeshi; Suzuki, Kazuya; Ohno, Shin-ichi.

    1990-09-01

    Vibrational excitation and the following decomposition of cluster ions by CO 2 laser photons are studied. Characteristics of the cluster ion and the CO 2 laser photon are summarized in their relation to the photolysis of cluster ions. An apparatus was installed, which is composed of (1) corona discharge-jet expansion section (formation of cluster ions), (2) CO 2 laser section (photolysis of cluster ions), and (3) mass spectrometer section. Experimental results of ammonia cluster ions were described. Effects of repeller voltage, shape of repellers, and adiabatic cooling are examined on the formation of ammonia cluster ions by corona discharge-jet expansion method. Collisional dissociation of cluster ions was observed at high repeller voltages. Size distribution of the ammonia cluster ion is discussed in connection with the temperature of cluster ions. Intensity of CO 2 laser was related to decomposition yield of cluster ions. (author)

  1. 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

  2. Cluster Ion Implantation in Graphite and Diamond

    DEFF Research Database (Denmark)

    Popok, Vladimir

    2014-01-01

    Cluster ion beam technique is a versatile tool which can be used for controllable formation of nanosize objects as well as modification and processing of surfaces and shallow layers on an atomic scale. The current paper present an overview and analysis of data obtained on a few sets of graphite...... and diamond samples implanted by keV-energy size-selected cobalt and argon clusters. One of the emphases is put on pinning of metal clusters on graphite with a possibility of following selective etching of graphene layers. The other topic of concern is related to the development of scaling law for cluster...... implantation. Implantation of cobalt and argon clusters into two different allotropic forms of carbon, namely, graphite and diamond is analysed and compared in order to approach universal theory of cluster stopping in matter....

  3. Fullerene nanostructure design with cluster ion impacts

    Czech Academy of Sciences Publication Activity Database

    Lavrentiev, Vasyl; Vacík, Jiří; Naramoto, H.; Narumi, K.

    2009-01-01

    Roč. 483, - (2009), s. 479-483 ISSN 0925-8388 R&D Projects: GA AV ČR IAA200480702; GA AV ČR IAA400100701; GA AV ČR(CZ) KAN400480701 Institutional research plan: CEZ:AV0Z10480505 Keywords : fullerene films, clusters C60+ * cluster ion implantation * patterning Subject RIV: BG - Nuclear, Atomic and Molecular Physics, Colliders Impact factor: 2.135, year: 2009

  4. Cluster ions and van der Waals molecules

    CERN Document Server

    Smirnov, Boris M

    1992-01-01

    This review discusses current ideas in the physics and chemistry of cluster ions and Van der Waals molecules as well as presenting numerical data on their parameters and the processes involving them. It is also a detailed reference on basic data relating to many species.

  5. Heavy-ion dominance near Cluster perigees

    Science.gov (United States)

    Ferradas, C. P.; Zhang, J.-C.; Kistler, L. M.; Spence, H. E.

    2015-12-01

    Time periods in which heavy ions dominate over H+ in the energy range of 1-40 keV were observed by the Cluster Ion Spectrometry (CIS)/COmposition DIstribution Function (CODIF) instrument onboard Cluster Spacecraft 4 at L values less than 4. The characteristic feature is a narrow flux peak at around 10 keV that extends into low L values, with He+ and/or O+ dominating. In the present work we perform a statistical study of these events and examine their temporal occurrence and spatial distribution. The observed features, both the narrow energy range and the heavy-ion dominance, can be interpreted using a model of ion drift from the plasma sheet, subject to charge exchange losses. The narrow energy range corresponds to the only energy range that has direct drift access from the plasma sheet during quiet times. The drift time to these locations from the plasma sheet is > 30 h, so that charge exchange has a significant impact on the population. We show that a simple drift/loss model can explain the dependence on L shell and MLT of these heavy-ion-dominant time periods.

  6. From simple rings to one-dimensional channels with calix[8]arenes, water clusters, and alkali metal ions

    OpenAIRE

    Bergougnant, Rémi D.; Robin, Adeline Y.; Fromm, Katharina M.

    2007-01-01

    The macrocycle 4-tert-butylcalix[8]arene (L) was reacted with alkali metal carbonates (Li₂CO₃, Na₂CO₃, K₂CO₃, Rb₂CO₃, and Cs₂CO₃) at the interface of a biphasic THF/water system. Needle-like crystals with a general formula [Ax(4-tert-butylcalix[8]arene-xH)(THF)y(H₂O)z] (with A=Li, Na, K, Rb, Cs, x=1, 2, y=4, 5, 8, and z=6, 7) were thereby obtained. The solid state structures were investigated by X-ray diffraction of single crystals and by TGA measurements. They do not appear to be maintained ...

  7. Comparison of Se and Te clusters produced by ion bombardment

    Directory of Open Access Journals (Sweden)

    Trzyna Małgorzata

    2017-01-01

    Full Text Available Nanostructures based on tellurium and selenium are materials used as components for the manufacturing topological insulators. Therefore it is crucial to precisely characterize these materials. In this work the emission of selenium and tellurium cluster ions, sputtered by Bi+ primary ion guns, was investigated by using Time-of-Flight Secondary Ion Mass Spectrometry (TOF SIMS. It has been found that BixTex and BixSex clusters appear in addition to Sex and Tex clusters in the mass range up to ~ 1300 m/z. Local maxima or minima (magic numbers are observed in the ion intensity versus a number of atoms per cluster for both positive and negative ions spectra for all types of clusters and primary ions used. These extrema can be attributed to different yield and stability of certain clusters but also to fragmentation of high-mass clusters.

  8. Comparison of Se and Te clusters produced by ion bombardment

    Science.gov (United States)

    Trzyna, Małgorzata

    2017-01-01

    Nanostructures based on tellurium and selenium are materials used as components for the manufacturing topological insulators. Therefore it is crucial to precisely characterize these materials. In this work the emission of selenium and tellurium cluster ions, sputtered by Bi+ primary ion guns, was investigated by using Time-of-Flight Secondary Ion Mass Spectrometry (TOF SIMS). It has been found that BixTex and BixSex clusters appear in addition to Sex and Tex clusters in the mass range up to 1300 m/z. Local maxima or minima (magic numbers) are observed in the ion intensity versus a number of atoms per cluster for both positive and negative ions spectra for all types of clusters and primary ions used. These extrema can be attributed to different yield and stability of certain clusters but also to fragmentation of high-mass clusters.

  9. Low-energy irradiation effects of gas cluster ion beams

    International Nuclear Information System (INIS)

    Houzumi, Shingo; Takeshima, Keigo; Mochiji, Kozo; Toyoda, Noriaki; Yamada, Isao

    2007-01-01

    A cluster-ion irradiation system with cluster-size selection has been developed to study the effects of the cluster size for surface processes using cluster ions. A permanent magnet with a magnetic field of 1.2 T is installed for size separation of large cluster ions. Trace formations at HOPG surface by the irradiation with size-selected Ar-cluster ions under acceleration energy of 30 keV were investigated by a scanning tunneling microscopy. Generation behavior of the crater-like traces is strongly affected by the number of constituent atoms (cluster size) of the irradiating cluster ion. When the incident cluster ion is composed of 100-3000 atoms, crater-like traces are observed on the irradiated surfaces. In contrast, such traces are not observed at all with the irradiation of the cluster-ions composed of over 5000 atoms. Such the behavior is discussed on the basis of the kinetic energy per constituent atom of the cluster ion. To study GCIB irradiation effects against macromolecule, GCIB was irradiated on DNA molecules absorbed on graphite surface. By the GCIB irradiation, much more DNA molecules was sputtered away as compared with the monomer-ion irradiation. (author)

  10. 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

  11. Proton-bound cluster ions in ion mobility spectrometry

    Science.gov (United States)

    Ewing, R. G.; Eiceman, G. A.; Stone, J. A.

    1999-01-01

    Gaseous oxygen and nitrogen bases, both singly and as binary mixtures, have been introduced into ion mobility spectrometers to study the appearance of protonated molecules, and proton-bound dimers and trimers. At ambient temperature it was possible to simultaneously observe, following the introduction of molecule A, comparable intensities of peaks ascribable to the reactant ion (H2O)nH+, the protonated molecule AH+ and AH+ H2O, and the symmetrical proton bound dimer A2H+. Mass spectral identification confirmed the identifications and also showed that the majority of the protonated molecules were hydrated and that the proton-bound dimers were hydrated to a much lesser extent. No significant peaks ascribable to proton-bound trimers were obtained no matter how high the sample concentration. Binary mixtures containing molecules A and B, in some cases gave not only the peaks unique to the individual compounds but also peaks due to asymmetrical proton bound dimers AHB+. Such ions were always present in the spectra of mixtures of oxygen bases but were not observed for several mixtures of oxygen and nitrogen bases. The dimers, which were not observable, notable for their low hydrogen bond strengths, must have decomposed in their passage from the ion source to the detector, i.e. in a time less than approximately 5 ms. When the temperature was lowered to -20 degrees C, trimers, both homogeneous and mixed, were observed with mixtures of alcohols. The importance of hydrogen bond energy, and hence operating temperature, in determining the degree of solvation of the ions that will be observed in an ion mobility spectrometer is stressed. The possibility is discussed that a displacement reaction involving ambient water plays a role in the dissociation.

  12. Ion beam induced nanosized Ag metal clusters in glass

    International Nuclear Information System (INIS)

    Mahnke, H.-E.; Schattat, B.; Schubert-Bischoff, P.; Novakovic, N.

    2006-01-01

    Silver metal clusters have been formed in soda lime glass by high-energy heavy-ion irradiation at ISL. The metal cluster formation was detected with X-ray absorption spectroscopy (EXAFS) in fluorescence mode, and the shape of the clusters was imaged with transmission electron microscopy. While annealing in reducing atmosphere alone, leads to the formation of metal clusters in Ag-containing glasses, where the Ag was introduced by ion-exchange, such clusters are not very uniform in size and are randomly distributed over the Ag-containing glass volume. Irradiation with 600-MeV Au ions followed by annealing, however, results in clusters more uniform in size and arranged in chains parallel to the direction of the ion beam

  13. Indium tin oxide surface smoothing by gas cluster ion beam

    CERN Document Server

    Song, J H; Choi, W K

    2002-01-01

    CO sub 2 cluster ions are irradiated at the acceleration voltage of 25 kV to remove hillocks on indium tin oxide (ITO) surfaces and thus to attain highly smooth surfaces. CO sub 2 monomer ions are also bombarded on the ITO surfaces at the same acceleration voltage to compare sputtering phenomena. From the atomic force microscope results, the irradiation of monomer ions makes the hillocks sharper and the surfaces rougher from 1.31 to 1.6 nm in roughness. On the other hand, the irradiation of CO sub 2 cluster ions reduces the height of hillocks and planarize the ITO surfaces as smooth as 0.92 nm in roughness. This discrepancy could be explained by large lateral sputtering yield of the cluster ions and re-deposition of sputtered particles by the impact of the cluster ions on surfaces.

  14. Control of cluster ion sizes for efficient injection heating

    International Nuclear Information System (INIS)

    Enjoji, Hiroshi; Be, S.H.; Yano, Katsuki; Okamoto, Kosuke

    1976-01-01

    For heating of plasmas by injection of hydrogen cluster ions, the specific size (N/Z) approximately 10 2 molecules/charge is believed to be most desirable. A fundamental research to develop a practical method for tailoring large cluster ions into small suitable sizes has been carried out by using nitrogen cluster ions of the initial mean specific size (N/Z) 0 approximately 10 5 . The beam of neutral large clusters of total intensity 20 mAsub(eq) was led to an ionizer and then the large cluster ions are accelerated to 8.9 keV before entering the divider which disintegrates them into small fragments by multiple ionization. The mean specific size of disintegrated cluster ions (N/Z)' becomes smaller with increase in ionizing electron current of the divider. (N/Z)' becomes 10 3 approximately 10 4 at an electron current of 140 mA and an accelerating voltage of 680 V of the divider with its efficiency of 20 approximately 60%. Thus, the original large cluster ions are divided into small fragments of which the mean specific size is 1/20 approximately 1/100 of the initial value without much decrease in total intensity of the cluster ion beam

  15. A quadrupole ion trap as low-energy cluster ion beam source

    CERN Document Server

    Uchida, N; Kanayama, T

    2003-01-01

    Kinetic energy distribution of ion beams was measured by a retarding field energy analyzer for a mass-selective cluster ion beam deposition system that uses a quadrupole ion trap as a cluster ion beam source. The results indicated that the system delivers a cluster-ion beam with energy distribution of approx 2 eV, which corresponded well to the calculation results of the trapping potentials in the ion trap. Using this deposition system, mass-selected hydrogenated Si cluster ions Si sub n H sub x sup + were actually deposited on Si(111)-(7x7) surfaces at impact kinetic energy E sub d of 3-30 eV. Observation by using a scanning tunneling microscope (STM) demonstrated that Si sub 6 H sub x sup + cluster ions landed on the surface without decomposition at E sub d =3 eV, while the deposition was destructive at E sub d>=18 eV. (author)

  16. Clustered DNA damage induced by proton and heavy ion irradiation

    International Nuclear Information System (INIS)

    Davidkova, M.; Pachnerova Brabcova, K; Stepan, V.; Vysin, L.; Sihver, L.; Incerti, S.

    2014-01-01

    Ionizing radiation induces in DNA strand breaks, damaged bases and modified sugars, which accumulate with increasing density of ionizations in charged particle tracks. Compared to isolated DNA damage sites, the biological toxicity of damage clusters can be for living cells more severe. We investigated the clustered DNA damage induced by protons (30 MeV) and high LET radiation (C 290 MeV/u and Fe 500 MeV/u) in pBR322 plasmid DNA. To distinguish between direct and indirect pathways of radiation damage, the plasmid was irradiated in pure water or in aqueous solution of one of the three scavengers (coumarin-3-carboxylic acid, dimethylsulfoxide, and glycylglycine). The goal of the contribution is the analysis of determined types of DNA damage in dependence on radiation quality and related contribution of direct and indirect radiation effects. The yield of double strand breaks (DSB) induced in the DNA plasmid-scavenger system by heavy ion radiation was found to decrease with increasing scavenging capacity due to reaction with hydroxyl radical, linearly with high correlation coefficients. The yield of non-DSB clusters was found to occur twice as much as the DSB. Their decrease with increasing scavenging capacity had lower linear correlation coefficients. This indicates that the yield of non-DSB clusters depends on more factors, which are likely connected to the chemical properties of individual scavengers. (authors)

  17. 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...

  18. 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

  19. Irradiation effects of Ar cluster ion beams on Si substrates

    International Nuclear Information System (INIS)

    Ishii, Masahiro; Sugahara, Gaku; Takaoka, G.H.; Yamada, Isao

    1993-01-01

    Gas-cluster ion beams can be applied to new surface modification techniques such as surface cleaning, low damage sputtering and shallow junction formation. The effects of energetic Ar cluster impacts on solid surface were studied for cluster energies of 10-30keV. Irradiation effects were studied by RBS. For Si(111) substrates, irradiated with Ar ≥500 clusters to a dose of 1x10 15 ion/cm 2 at acceleration voltage 15kV, 2x10 14 atoms/cm 2 implanted Ar atoms were detected. In this case, the energy per cluster atom was smaller than 30eV; at this energy, no significant implantation occurs in the case of monomer ions. Ar cluster implantation into Si substrates occurred due to the high energy density irradiation. (author)

  20. Properties of an ionised-cluster beam from a vaporised-cluster ion source

    International Nuclear Information System (INIS)

    Takagi, T.; Yamada, I.; Sasaki, A.

    1978-01-01

    A new type of ion source vaporised-metal cluster ion source, has been developed for deposition and epitaxy. A cluster consisting of 10 2 to 10 3 atoms coupled loosely together is formed by adiabatic expansion ejecting the vapour of materials into a high-vacuum region through the nozzle of a heated crucible. The clusters are ionised by electron bombardment and accelerated with neutral clusters toward a substrate. In this paper, mechanisms of cluster formation experimental results of the cluster size (atoms/cluster) and its distribution, and characteristics of the cluster ion beams are reported. The size is calculated from the kinetic equation E = (1/2)mNVsub(ej) 2 , where E is the cluster beam energy, Vsub(ej) is the ejection velocity, m is the mass of atom and N is the cluster size. The energy and the velocity of the cluster are measured by an electrostatic 127 0 energy analyser and a rotating disc system, respectively. The cluster size obtained for Ag is about 5 x 10 2 to 2 x 10 3 atoms. The retarding potential method is used to confirm the results for Ag. The same dependence on cluster size for metals such as Ag, Cu and Pb has been obtained in previous experiments. In the cluster state the cluster ion beam is easily produced by electron bombardment. About 50% of ionised clusters are obtained under typical operation conditions, because of the large ionisation cross sections of the clusters. To obtain a uniform spatial distribution, the ionising electrode system is also discussed. The new techniques are termed ionised-cluster beam deposition (ICBD) and epitaxy (ICBE). (author)

  1. METI/NEDO Projects on Cluster Ion Beam Process Technology

    International Nuclear Information System (INIS)

    Yamada, Isao; Matsuo, Jiro; Toyoda, Noriaki

    2003-01-01

    Since the initial study of gas cluster ion beams (GCIB) was started in the Ion Beam Engineering Experimental Laboratory of Kyoto University, more than 15 years have passed. Some of the results of that study have already been applied for industrial use. Unique characteristics of gas cluster ion bombardment have been found to offer potential for various other industrial applications. The impact of an accelerated cluster ion upon a target surface imparts very high energy densities into the impact area and produces non-linear effects that are not associated with the impacts of atomic ions. Among prospective applications for these effects are included shallow ion implantation, high rate sputtering, surface cleaning and smoothing, and low temperature thin film formation

  2. Fragmentation of cluster ions produced by electron impact ionization

    International Nuclear Information System (INIS)

    Parajuli, R.

    2001-12-01

    By studying fragmentation of dimer and cluster ions produced by electron impact ionization of a neutral cluster beam, it is possible to elucidate structure, stability and energetics of these species and the dynamics of the corresponding decay reactions. Fragmentation of carbon cluster ions formed from C 6 0 fullerenes, rare gas cluster ions and dimer ions and simple molecular cluster ions (oxygen and nitrogen) and dimer ions have been studied in this thesis using a high resolution two sector field mass spectrometer of reversed geometry and a NIER type electron impact ion source. Spontaneous decay reactions of triply and quadruply charged C 4 0 z + and C 4 1 z + cluster ions which are formed from C 6 0 fullerenes by electron impact ionization have been analyzed. A new but very weak decay reaction for the even-sized carbon clusters ions is observed, namely loss of C 3 . The odd-sized clusters ions preferentially decay by loss of carbon atoms and, to a lesser degree, trimers. A weak signal due to C 2 loss is observed for C 4 1 3 + ion. These decay channels are discussed in terms of the geometric structure of these metastable, relatively cold cluster ions. Measurements on metastable fragmentation of mass selected rare gas cluster ions (Ne, Ar, Kr) which are produced by electron impact ionization of a neutral rare gas cluster beam have been carried out. From the shape of the fragment ion peaks (MIKE scan technique) information about the distribution of kinetic energy that is released in the decay reaction can be deduced. In this study, the peak shape observed for cluster ions with sizes larger than five is Gaussian and thus from the peak width the mean kinetic energy release of the corresponding decay reactions can be calculated. Using finite heat bath theory, the binding energies of the decaying cluster ions are calculated from these data and have been compared to data in the literature where available. In addition to the decay reactions of cluster ions the metastable

  3. Ion clusters, REB, and current sheath characteristics in focused discharges

    International Nuclear Information System (INIS)

    Bortolotti, A.; Brzosko, J.; DeChiara, P.; Kilic, H.; Mezzetti, F.; Nardi, V.; Powell, C.; Zeng, D.

    1990-01-01

    Small fluctuations in the current sheath characteristics (peak current density, FWHM of leading sheath, control parameters of sheath internal structure) are linked to wide fluctuations of ion and ion cluster emission from the pinch. Magnetic probe data are used for correlating variations of current sheath parameters with particle emission intensity, Z/M composition, particle energy spectrum. The emission of ion and ion clusters at 90 degrees from the axis of a plasma focus discharge is monitored simultaneously with the 0 degrees emission. The particle energy spectrum is analyzed with a Thomson (parabola) spectrometer (time resolution ∼ 1 nanosec). The cross-sectional structure of the REB at 180 degrees along the discharge axis is monitored via the deposition of collective-field accelerated ions on a target in the REB direction. Etched tracks of ion and ion clusters are in all cases recorded on CR-39 plates. Sharp peaks of the D + -ion spectrum at 90 degrees are found for E > 200 keV/unit charge in all focused discharges. These peaks are due to ion crossing of the azimuthal magnetic field of the pinch region, in a predominant ion cluster structure

  4. 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.

  5. Gas cluster ion beam equipments for industrial applications

    International Nuclear Information System (INIS)

    Matsuo, J.; Takaoka, G.H.; Yamada, I.

    1995-01-01

    30 keV and 200 keV gas cluster ion beam equipments have been developed for industrial applications. A gas cluster source with a non-cooled nozzle was used for both the equipments. Sufficient monomer ion suppression was achieved by using an ExB filter and chromatic lenses mass filter with low extraction voltage. These equipments are suitable to be used for low-damage surface treatment of metals, insulators and semiconductors without heavy metal contamination. (orig.)

  6. A dual cryogenic ion trap spectrometer for the formation and characterization of solvated ionic clusters

    Energy Technology Data Exchange (ETDEWEB)

    Marsh, Brett M.; Voss, Jonathan M.; Garand, Etienne, E-mail: egarand@chem.wisc.edu [Department of Chemistry, University of Wisconsin-Madison, 1101 University Avenue, Madison, Wisconsin 53706 (United States)

    2015-11-28

    A new experimental approach is presented in which two separate cryogenic ion traps are used to reproducibly form weakly bound solvent clusters around electrosprayed ions and messenger-tag them for single-photon infrared photodissociation spectroscopy. This approach thus enables the vibrational characterization of ionic clusters comprised of a solvent network around large and non-volatile ions. We demonstrate the capabilities of the instrument by clustering water, methanol, and acetone around a protonated glycylglycine peptide. For water, cluster sizes with greater than twenty solvent molecules around a single ion are readily formed. We further demonstrate that similar water clusters can be formed around ions having a shielded charge center or those that do not readily form hydrogen bonds. Finally, infrared photodissociation spectra of D{sub 2}-tagged GlyGlyH{sup +} ⋅ (H{sub 2}O){sub 1−4} are presented. They display well-resolved spectral features and comparisons with calculations reveal detailed information on the solvation structures of this prototypical peptide.

  7. The smoke ion source: A device for the generation of cluster ions via inert gas condensation

    International Nuclear Information System (INIS)

    McHugh, K.M.; Sarkas, H.W.; Eaton, J.G.; Bowen, K.H.; Westgate, C.R.

    1989-01-01

    We report the development of an ion source for generating intense, continuous beams of both positive and negative cluster ions. This device is the result of the marriage of the inert gas condensation method with techniques for injecting electrons directly into expanding jets. In the preliminary studies described here, we have observed cluster ion size distributions ranging from n=1-400 for Pb n + and Pb n - and from n=12-5700 for Li n - . (orig.)

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

    International Nuclear Information System (INIS)

    Shukla, Anil; Bogdanov, Bogdan

    2015-01-01

    Small cationic and anionic clusters of lithium formate were generated by electrospray ionization and their fragmentations were studied by tandem mass spectrometry (collision-induced dissociation with N 2 ). Singly as well as multiply charged clusters were formed in both positive and negative ion modes with the general formulae, (HCOOLi) n Li + , (HCOOLi) n Li m m+ , (HCOOLi) n HCOO − , and (HCOOLi) n (HCOO) m m− . Several magic number cluster (MNC) ions were observed in both the positive and negative ion modes although more predominant in the positive ion mode with (HCOOLi) 3 Li + being the most abundant and stable cluster ion. Fragmentations of singly charged positive clusters proceed first by the loss of a dimer unit ((HCOOLi) 2 ) followed by the loss of monomer units (HCOOLi) although the former remains the dominant dissociation process. In the case of positive cluster ions, all fragmentations lead to the magic cluster (HCOOLi) 3 Li + as the most abundant fragment ion at higher collision energies which then fragments further to dimer and monomer ions at lower abundances. In the negative ion mode, however, singly charged clusters dissociated via sequential loss of monomer units. Multiply charged clusters in both positive and negative ion modes dissociated mainly via Coulomb repulsion. Quantum chemical calculations performed for smaller cluster ions showed that the trimer ion has a closed ring structure similar to the phenalenylium structure with three closed rings connected to the central lithium ion. Further additions of monomer units result in similar symmetric structures for hexamer and nonamer cluster ions. Thermochemical calculations show that trimer cluster ion is relatively more stable than neighboring cluster ions, supporting the experimental observation of a magic number cluster with enhanced stability

  9. 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.

  10. Comparison of secondary ion emission yields for poly-tyrosine between cluster and heavy ion impacts

    International Nuclear Information System (INIS)

    Hirata, K.; Saitoh, Y.; Chiba, A.; Yamada, K.; Takahashi, Y.; Narumi, K.

    2010-01-01

    Emission yields of secondary ions necessary for the identification of poly-tyrosine were compared for incident ion impacts of energetic cluster ions (0.8 MeV C 8 + , 2.4 MeV C 8 + , and 4.0 MeV C 8 + ) and swift heavy monoatomic molybdenum ions (4.0 MeV Mo + and 14 MeV Mo 4+ ) with similar mass to that of the cluster by time-of-flight secondary ion mass analysis combined with secondary ion electric current measurements. The comparison revealed that (1) secondary ion emission yields per C 8 + impact increase with increasing incident energy within the energy range examined, (2) the 4.0 MeV C 8 + impact provides higher emission yields than the impact of the monoatomic Mo ion with the same incident energy (4.0 MeV Mo + ), and (3) the 2.4 MeV C 8 + impact exhibits comparable emission yields to that for the Mo ion impact with higher incident energy (14 MeV Mo 4+ ). Energetic cluster ion impacts effectively produce the characteristic secondary ions for poly-tyrosine, which is advantageous for highly sensitive amino acid detection in proteins using time-of-flight secondary ion mass analysis.

  11. Investigations on carbon cluster formation in heavy ion irradiated polymers

    International Nuclear Information System (INIS)

    Tripathy, S.P.; Mishra, R.; Mawar, A.K.; Dwivedi, K.K.; Khathing, D.T.; Srivastava, A.; Avasthi, D.K.; Ghosh, S.; Fink, D.

    2000-01-01

    In polymers, the carbonaceous clusters are supposed to be responsible for the electrical conductivity. So, the irradiation of organic polymers namely polypropylene (8μ) and polyimide (50μ) by energetic heavy ions 28 Si and 58 Ni produce significant changes in the size of these clusters leading to the corresponding change in the band gap and other electrical properties as revealed by the UV-VIS spectroscopic examinations. (author)

  12. The mobilies of chiral molecular cluster ions in He gas

    International Nuclear Information System (INIS)

    Saito, Kazuyuki; Matoba, Shiro; Koizumi, Tetsuo; Kojima, Takao M; Tanuma, Hajime; Shiromaru, Haruo

    2012-01-01

    We measured the mobilities of Li + -(2-butanol) and Li + -(limonene) ions in He gas at room temperature using a drift tube mass spectrometer. The zero field mobilities of Li + -(2-Butanol) and Li + -(Limonene) were much lower than the polarization limit, indicating that the geometric collision cross-sections between the cluster ions and He atom were larger than the cross-sections predicted by the presence of a polarization force alone.

  13. Energetics and Dynamics of Decaying Cluster Ions

    Czech Academy of Sciences Publication Activity Database

    Gluch, K.; Fedor, J.; Matt-Leubner, S.; Parajuli, R.; Mair, C.; Stamatovic, A.; Echt, O.; Lifshitz, C.; Harvey, J.; Hagelberg, F.; Herman, Zdeněk; Probst, M.; Scheier, P.; Märk, T. D.

    2003-01-01

    Roč. 24, 1/3 (2003), s. 131-136 ISSN 1434-6060 R&D Projects: GA ČR GA203/00/0632 Grant - others:European Commission(XE) Euroatom Institutional research plan: CEZ:AV0Z4040901 Keywords : surface-induced reactions * kinetics-energy release * polyatomic ions Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.612, year: 2003

  14. Detection of gold cluster ions by ion-to-ion conversion using a CsI-converter

    International Nuclear Information System (INIS)

    Nguyen, V.-T.; Novilkov, A.C.; Obnorskii, V.V.

    1997-01-01

    Gold cluster ions in the m/z range of 10 4 -2 x 10 6 u were produced by bombarding a thin film of gold with 252 Cf-fission fragments. The gold covering a C-Al substrate formed islets having a mean diameter of 44 A. Their size- and mass-distribution was determined by means of electron microscopy. The main task was to measure the m/z distribution of the cluster ions ejected from the sample surface. For this purpose we built a time-of-flight (TOF) mass spectrometer, which could be used as a linear TOF instrument or, alternatively, as a tandem-TOF instrument being equipped with an ion-to-ion converter. Combining the results obtained in both modes, it turned out that the linear TOF instrument equipped with micro-channel plates had a mean detection efficiency for 20 keV cluster ions of about 40%. In the tandem mode, the cluster ions hit a CsI converter with energies of 40z keV (z = charge state), from where secondary ions - mainly Cs + and (CsI) n Cs + cluster ions - were ejected. These ions were used to measure the TOF spectrum of the gold cluster ions. The detection efficiency of the cluster ions was found to vary in the available mass range from 99.7% to 96.5%. The complete mass distribution between 4 x 10 4 and 4 x 10 6 u was determined and compared with the corresponding mass distribution of the gold islets covering the substrate. (orig.)

  15. Ionisation and dissociation of water induced by swift multicharged ions

    International Nuclear Information System (INIS)

    Legendre, S.

    2006-02-01

    Ionization and dissociation of water molecules and water clusters induced by 11.7 MeV/A Ni 25+ ions were carried out by imaging techniques. Branching ratios, ionisation cross sections and Kinetic Energy Released distributions have been measured together with fragmentation dynamics studies. Multiple ionization represents approximately 30% of the ionizing events. Double ionization produces in significant way atomic oxygen, considered as a possible precursor of the large production of HO 2 radical in liquid water radiolysis by ions of high Linear Energy Transfer. We evidence a strong selectivity of bond breakage in the case of ion-induced HOD fragmentation. Once the molecule doubly ionized, the breakage of the O-H bond is found 6.5 times more probable than that of the O-D bond. A semi-classical calculation simulating the fragmentation dynamics on the potential energy surface of the ground-state of di-cation H 2 O 2+ makes possible to as well reproduce the preferential nature of the breakage of the O-H bond as the position and the shift of the kinetic energy distributions. First results concerning interaction with water clusters are also reported. Measurements in coincidence are carried out giving access to correlation, with the distributions in energy and angle of the emitted fragments. Mass spectrum points fast intra-cluster proton transfer, leading to the emission of protonated clusters. (author)

  16. Interaction of ion clusters with fusion plasmas: Scaling laws

    International Nuclear Information System (INIS)

    Arista, N.R.; Bringa, E.M.

    1997-01-01

    The interaction between large ion clusters or very intense ion beams with fusion plasma is studied using the dielectric function formalism with appropriate quantum corrections. The contributions from individual and collective modes to the energy loss are calculated. The general properties of the interference effects are characterized in terms of the relevant parameters, and simple scaling laws are obtained. In particular, the conditions for a maximum enhancement in the energy deposition are derived. The study provides a unified view and a general formulation of collective effects in the energy loss for low and high velocities of the beam particles. copyright 1997 The American Physical Society

  17. Ion implantation induced conducting nano-cluster formation in PPO

    International Nuclear Information System (INIS)

    Das, A.; Patnaik, A.; Ghosh, G.; Dhara, S.

    1997-01-01

    Conversion of polymers and non-polymeric organic molecules from insulating to semiconducting materials as an effect of energetic ion implantation is an established fact. Formation of nano-clusters enriched with carbonaceous materials are made responsible for the insulator-semiconductor transition. Conduction in these implanted materials is observed to follow variable range hopping (VRH) mechanism. Poly(2,6-dimethyl phenylene oxide) [PPO] compatible in various proportion with polystyrene is used as a high thermal resistant insulating polymer. PPO has been used for the first time in the ion implantation study

  18. Ion clustering in aqueous salt solutions near the liquid/vapor interface

    Directory of Open Access Journals (Sweden)

    J.D. Smith

    2016-03-01

    Full Text Available Molecular dynamics simulations of aqueous NaCl, KCl, NaI, and KI solutions are used to study the effects of salts on the properties of the liquid/vapor interface. The simulations use the models which include both charge transfer and polarization effects. Pairing and the formation of larger ion clusters occurs both in the bulk and surface region, with a decreased tendency to form larger clusters near the interface. An analysis of the roughness of the surface reveals that the chloride salts, which have less tendency to be near the surface, have a roughness that is less than pure water, while the iodide salts, which have a greater surface affinity, have a larger roughness. This suggests that ions away from the surface and ions near the surface affect the interface in opposite ways.

  19. Upgrading the Lyon cluster ion accelerator by a radiofrequency quadrupole

    International Nuclear Information System (INIS)

    Moser, H.O.; Schempp, A.

    1987-02-01

    The design is presented of an RFQ with variable final energy suitable to post-accelerate cluster ions from the Lyon electrostatic cluster-ion accelerator in the mass ranges from 1 to 25 μ and 1 to 50 μ to kinetic energies of 1.32-2.5 MeV and 2.64-5.0 MeV for cw and pulsed operation, respectively. Furthermore, a beam line is described which matches the electrostatically preaccelerated beam to the RFQ by use of electrostatic quadrupole triplets. When used without RFQ this beam line serves to improve beam parameters on the target, such as the particle flux density or beam divergence. The estimated costs of this project are about DM 345 000.- or FF 1 200 000.- without VAT. (orig.) [de

  20. Influence of residual Ar+ in Ar cluster ion beam for DLC film formation

    International Nuclear Information System (INIS)

    Kitagawa, Teruyuki; Miyauchi, Kazuya; Toyoda, Noriaki; Kanda, Kazuhiro; Ikeda, Tokumi; Tsubakino, Harushige; Matsuo, Jiro; Matsui, Shinji; Yamada, Isao

    2003-01-01

    In order to study the influences of residual Ar monomer ion (Ar + ) on sp 2 content and hardness of diamond like carbon (DLC) films formed by Ar cluster ion beam assisted deposition, Ar cluster ion, Ar + and their mixed ions (Ar cluster ion and Ar + ) bombardments were performed during evaporation of C 60 . From near edge X-ray absorption fine structure (NEXAFS) and Raman spectroscopy measurements, lower sp 2 content in the carbon films was obtained with Ar cluster ion bombardment than that with Ar + and mixed ion. Furthermore higher hardness and smooth surface were shown with Ar cluster ion bombardments. Therefore it was important to reduce Ar + in Ar cluster ion beams to obtain hard DLC films with flat surface

  1. 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...

  2. Cluster observations of trapped ions interacting with magnetosheath mirror modes

    Directory of Open Access Journals (Sweden)

    J. Soucek

    2011-06-01

    Full Text Available Mirror modes are among the most intense low frequency plasma wave phenomena observed in the magnetosheaths of magnetized planets. They appear as large amplitude non-propagating fluctuations in the magnetic field magnitude and plasma density. These structures are widely accepted to represent a non-linear stage of the mirror instability, dominant in plasmas with large ion beta and a significant ion temperature anisotropy T⊥/T∥>1. It has long been recognized that the mirror instability both in the linear and non-linear stage is a kinetic process and that the behavior of resonant particles at small parallel velocities is crucial for its development and saturation. While the dynamics of the instability and the effect of trapped particles have been studied extensively in theoretical models and numerical simulations, only spurious observations of the trapped ions were published to date. In this work we used data from the Cluster spacecraft to perform the first detailed experimental study of ion velocity distribution associated with mirror mode oscillations. We show a conclusive evidence for the predicted cooling of resonant ions at small parallel velocities and heating of trapped ions at intermediate pitch angles.

  3. Visualization of DNA clustered damage induced by heavy ion exposure

    International Nuclear Information System (INIS)

    Tomita, M.; Yatagai, F.

    2003-01-01

    Full text: DNA double-strand breaks (DSBs) are the most lethal damage induced by ionizing radiations. Accelerated heavy-ions have been shown to induce DNA clustered damage, which is two or more DNA lesions induced within a few helical turns. Higher biological effectiveness of heavy-ions could be provided predominantly by induction of complex DNA clustered damage, which leads to non-repairable DSBs. DNA-dependent protein kinase (DNA-PK) is composed of catalytic subunit (DNA-PKcs) and DNA-binding heterodimer (Ku70 and Ku86). DNA-PK acts as a sensor of DSB during non-homologous end-joining (NHEJ), since DNA-PK is activated to bind to the ends of double-stranded DNA. On the other hand, NBS1 and histone H2AX are essential for DSB repair by homologous recombination (HR) in higher vertebrate cells. Here we report that phosphorylated H2AX at Ser139 (named γ-H2AX) and NBS1 form large undissolvable foci after exposure to accelerated Fe ions, while DNA-PKcs does not recognize DNA clustered damage. NBS1 and γ-H2AX colocalized with forming discrete foci after exposure to X-rays. At 0.5 h after Fe ion irradiation, NBS1 and γ-H2AX also formed discrete foci. However, at 3-8 h after Fe ion irradiation, highly localized large foci turned up, while small discrete foci disappeared. Large NBS1 and γ-H2AX foci were remained even 16 h after irradiation. DNA-PKcs recognized Ku-binding DSB and formed foci shortly after exposure to X-rays. DNA-PKcs foci were observed 0.5 h after 5 Gy of Fe ion irradiation and were almost completely disappeared up to 8 h. These results suggest that NBS1 and γ-H2AX can be utilized as molecular marker of DNA clustered damage, while DNA-PK selectively recognizes repairable DSBs by NHEJ

  4. Using polyatomic primary ions to probe an amino acid and a nucleic base in water ice

    Energy Technology Data Exchange (ETDEWEB)

    Conlan, X.A. [Surface Analysis Research Centre, School of Chemical Engineering and Analytical Science, University of Manchester, P.O. Box 88, Manchester M60 1QD (United Kingdom)]. E-mail: x.conlan@postgrad.manchester.ac.uk; Biddulph, G.X. [Surface Analysis Research Centre, School of Chemical Engineering and Analytical Science, University of Manchester, P.O. Box 88, Manchester M60 1QD (United Kingdom)]. E-mail: G.Biddulph@postgrad.manchester.ac.uk; Lockyer, N.P. [Surface Analysis Research Centre, School of Chemical Engineering and Analytical Science, University of Manchester, P.O. Box 88, Manchester M60 1QD (United Kingdom); Vickerman, J.C. [Surface Analysis Research Centre, School of Chemical Engineering and Analytical Science, University of Manchester, P.O. Box 88, Manchester M60 1QD (United Kingdom)]. E-mail: John.Vickerman@manchester.ac.uk

    2006-07-30

    In this study on pure water ice, we show that protonated water species [H{sub 2}O] {sub n}H{sup +} are more prevalent than (H{sub 2}O) {sub n} {sup +} ions after bombardment by Au{sup +} monoatomic and Au{sub 3} {sup +} and C{sub 60} {sup +} polyatomic projectiles. This data also reveals significant differences in water cluster yields under bombardment by these three projectiles. The amino acid alanine and the nucleic base adenine in solution have been studied and have been shown to have an effect on the water cluster ion yields observed using an Au{sub 3} {sup +} ion beam.

  5. Electrolytic silver ion cell sterilizes water supply

    Science.gov (United States)

    Albright, C. F.; Gillerman, J. B.

    1968-01-01

    Electrolytic water sterilizer controls microbial contamination in manned spacecraft. Individual sterilizer cells are self-contained and require no external power or control. The sterilizer generates silver ions which do not impart an unpleasant taste to water.

  6. 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.

  7. Electrospray Ionization Mass Spectrometry: From Cluster Ions to Toxic metal Ions in Biology

    Energy Technology Data Exchange (ETDEWEB)

    Lentz, Nicholas B. [Iowa State Univ., Ames, IA (United States)

    2007-01-01

    This dissertation focused on using electrospray ionization mass spectrometry to study cluster ions and toxic metal ions in biology. In Chapter 2, it was shown that primary, secondary and quarternary amines exhibit different clustering characteristics under identical instrument conditions. Carbon chain length also played a role in cluster ion formation. In Chapters 3 and 4, the effects of solvent types/ratios and various instrumental parameters on cluster ion formation were examined. It was found that instrument interface design also plays a critical role in the cluster ion distribution seen in the mass spectrum. In Chapter 5, ESI-MS was used to investigate toxic metal binding to the [Gln11]-amyloid β-protein fragment (1-16). Pb and Cd bound stronger than Zn, even in the presence of excess Zn. Hg bound weaker than Zn. There are endless options for future work on cluster ions. Any molecule that is poorly ionized in positive ion mode can potentially show an increase in ionization efficiency if an appropriate anion is used to produce a net negative charge. It is possible that drug protein or drug/DNA complexes can also be stabilized by adding counter-ions. This would preserve the solution characteristics of the complex in the gas phase. Once in the gas phase, CID could determine the drug binding location on the biomolecule. There are many research projects regarding toxic metals in biology that have yet to be investigated or even discovered. This is an area of research with an almost endless future because of the changing dynamics of biological systems. What is deemed safe today may show toxic effects in the future. Evolutionary changes in protein structures may render them more susceptible to toxic metal binding. As the understanding of toxicity evolves, so does the demand for new toxic metal research. New instrumentation designs and software make it possible to perform research that could not be done in the past. What was undetectable yesterday will

  8. Cluster ion-surface interactions: from meV to MeV energies

    Energy Technology Data Exchange (ETDEWEB)

    Nordlund, Kai; Meinander, Kristoffer; Jaervi, Tommi T.; Peltola, Jarkko; Samela, Juha [Accelerator Laboratory, University of Helsinki (Finland)

    2008-07-01

    The nature of cluster ion-surface interactions changes dramatically with the kinetic energy of the incoming cluster species. In this talk I review some of our recent work on the nature of cluster-surface interactions spanning an energy range from a few MeV/cluster to about 1 MeV/cluster and cluster sizes in the range of 10 - 1000 atoms/cluster. In the energy range of a few MeV/cluster ion, the kinetic energy of the incoming ion is insignificant compared to the energy gained when the surface potential energy at the cluster-surface interface is released and partly translated into kinetic energy. Even in this energy regime I show that surprisingly drastic effects can occur. When the energy of the incoming cluster is raised to a few eV/atom, the kinetic energy of the incoming cluster starts to affect the deposition. It will cause the cluster to entirely reform on impact. When the energy is raised to the range of keV's/cluster, the clusters start to penetrate the sample, fairly similar to conventional ion implantation. However, in dense targets the cluster ions may stick close to each other long enough to cause a significant enhancement of the heat spike in the material. Finally, I show that at kinetic energies around 1 MeV/cluster the cluster enhancement of the heat spike may lead to dramatic surface effects.

  9. Group IIB-VIA semiconductor oxide cluster ions

    Science.gov (United States)

    Jayasekharan, Thankan

    2018-05-01

    Metal oxide cluster ions, MnOm± (M = Zn, Cd) and HgnOm- of various stoichiometry have been generated from solid IIB-VIA semiconductor oxides targets, (ZnO(s), CdO(s), and HgO(s)) by using pulse laser desorption ionization time of flight mass spectrometry with a laser of λ = 355 nm. Analysis of mass spectral data indicates the formation of stoichiometric cluster ions viz., (ZnO)n=1-30+ and (CdO)n=1-40+ along with -O bound anions, (ZnO)n=1-30O-, (CdO)n=1-40O- and (HgO)n=1-36O- from their respective solids. Further, metal oxoanions such as ZnOn=2,3-, CdOn=2,3,6-, and HgOn=2,3,6,7- have also been noted signifying the higher coordination ability of both Cd and Hg with O/O2/O3 species.

  10. Production of strange clusters in relativistic heavy ion collisions

    International Nuclear Information System (INIS)

    Dover, C.B.; Baltz, A.J.; Pang, Yang; Schlagel, T.J.; Kahana, S.H.

    1993-02-01

    We address a number of issues related to the production of strangeness in high energy heavy ion collisions, including the possibility that stable states of multi-strange hyperonic or quark matter might exist, and the prospects that such objects may be created and detected in the laboratory. We make use of events generated by the cascade code ARC to estimate the rapidity distribution dN/dy of strange clusters produced in Si+Au and Au+Au collisions at AGS energies. These calculations are performed in a simple coalescence model, which yields a consistent description of the strange cluster (d, 3 HE, 3 H, 4 He) production at these energies. If a doubly strange, weakly bound ΛΛ dibaryon exists, we find that it is produced rather copiously in Au+Au collisions, with dN/dy ∼0.1 at raid-rapidity. If one adds another non-strange or strange baryon to a cluster, the production rate decreases by roughly one or two orders of magnitude, respectively. For instance, we predict that the hypernucleus ΛΛ 6 He should have dN/dy ∼5 x 10 -6 for Au+Au central collisions. It should be possible to measure the successive Λ → pπ- weak decays of this object. We comment on the possibility that conventional multi-strange hypernuclei may serve as ''doorway states'' for the production of stable configurations of strange quark matter, if such states exist

  11. Investigation of the alpha cluster model and the density matrix expansion in ion-ion collision

    International Nuclear Information System (INIS)

    Rashdan, M.B.M.

    1986-01-01

    This thesis deals with the investigation of the alpha cluster model (ACM) of brink and studies of the accuracy of the density matrix expansion (DME) approximation in deriving the real part of the ion-ion optical potential. the ACM is applied to calculate the inelastic 0 1 + →2 1 + charge form factor for electron scattering by 12 C to investigate the validity of this model for 12 C nucleus. it is found that the experimental curve can be fitted over the entire range of the momentum transfer by a generator - coordinate state for the 2 1 + state that consist of a superposition of two triangular ACM states with two different cluster separations and the same oscillator parameter

  12. Effect of Atmospheric Ions on Interfacial Water

    Directory of Open Access Journals (Sweden)

    Chien-Chang Kurt Kung

    2014-11-01

    Full Text Available The effect of atmospheric positivity on the electrical properties of interfacial water was explored. Interfacial, or exclusion zone (EZ water was created in the standard way, next to a sheet of Nafion placed horizontally at the bottom of a water-filled chamber. Positive atmospheric ions were created from a high voltage source placed above the chamber. Electrical potential distribution in the interfacial water was measured using microelectrodes. We found that beyond a threshold, the positive ions diminished the magnitude of the negative electrical potential in the interfacial water, sometimes even turning it to positive. Additionally, positive ions produced by an air conditioner were observed to generate similar effects; i.e., the electrical potential shifted in the positive direction but returned to negative when the air conditioner stopped blowing. Sometimes, the effect of the positive ions from the air conditioner was strong enough to destroy the structure of interfacial water by turning the potential decidedly positive. Thus, positive air ions can compromise interfacial water negativity and may explain the known negative impact of positive ions on health.

  13. Time-of-flight secondary ion mass spectrometry with energetic cluster ion impact ionization for highly sensitive chemical structure characterization

    Energy Technology Data Exchange (ETDEWEB)

    Hirata, K., E-mail: k.hirata@aist.go.jp [National Metrology Institute of Japan, National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Higashi, Tsukuba, Ibaraki 305-8565 (Japan); Saitoh, Y.; Chiba, A.; Yamada, K.; Narumi, K. [Takasaki Advanced Radiation Research Institute (TARRI), Japan Atomic Energy Agency (JAEA), Takasaki, Gumma 370-1292 (Japan)

    2013-11-01

    Energetic cluster ions with energies of the order of sub MeV or greater were applied to time-of-flight (TOF) secondary ion (SI) mass spectrometry. This gave various advantages including enhancement of SIs required for chemical structure characterization and prevention of charging effects in SI mass spectra for organic targets. We report some characteristic features of TOF SI mass spectrometry using energetic cluster ion impact ionization and discuss two future applications of it.

  14. Dependence of energy per molecule on sputtering yields with reactive gas cluster ions

    International Nuclear Information System (INIS)

    Toyoda, Noriaki; Yamada, Isao

    2010-01-01

    Gas cluster ions show dense energy deposition on a target surface, which result in the enhancement of chemical reactions. In reactive sputtering with gas cluster ions, the energy per atom or molecule plays an important role. In this study, the average cluster size (N, the number of atoms or molecules in a cluster ion) was controlled; thereby the dependences of the energy per molecule on the sputtering yields of carbon by CO 2 cluster ions and that of Si by SF 6 /Ar mixed gas cluster ions were investigated. Large CO 2 cluster ions with energy per molecule of 1 eV showed high reactive sputtering yield of an amorphous carbon film. However, these ions did not cause the formation of large craters on a graphite surface. It is possible to achieve very low damage etching by controlling the energy per molecule of reactive cluster ions. Further, in the case of SF 6 /Ar mixed cluster ions, it was found that reactive sputtering was enhanced when a small amount of SF 6 gas (∼10%) was mixed with Ar. The reactive sputtering yield of Si by one SF 6 molecule linearly increased with the energy per molecule.

  15. Nonlinear damage effect in graphene synthesis by C-cluster ion implantation

    International Nuclear Information System (INIS)

    Zhang Rui; Zhang Zaodi; Wang Zesong; Wang Shixu; Wang Wei; Fu Dejun; Liu Jiarui

    2012-01-01

    We present few-layer graphene synthesis by negative carbon cluster ion implantation with C 1 , C 2 , and C 4 at energies below 20 keV. The small C-clusters were produced by a source of negative ion by cesium sputtering with medium beam current. We show that the nonlinear effect in cluster-induced damage is favorable for graphene precipitation compared with monomer carbon ions. The nonlinear damage effect in cluster ion implantation shows positive impact on disorder reduction, film uniformity, and the surface smoothness in graphene synthesis.

  16. Case Study of Ion Beams Observed By Cluster At Perigee

    Science.gov (United States)

    Sergeev, V.; Sauvaud, J.-A.; Perigee Beam Team

    During substorms the short beams of ions in the keV-to-tens keV energy range are injected into the auroral flux tubes from the magnetotail (sometimes extending up to >100 keV energy) carrying the information on the source distance, scale-size and temporal history of plasma acceleration. We present observations with the CLUSTER crossing inward the auroral zone flux tubes at ~4Re distance near its perigee during the substorm activity on February 14, 2001. The ion beams cover the same region (poleward half) of the auroral oval where the low-energy ions are extracted from the ionosphere, and where the small-scale transient transverse Alfven waves are observed which carry predominantly the downward parallel Poynting flux into the ionosphere. The multiple beams were basically confirmed to be the transient effects, although some effects including the (spatial) velocity filter and the parallel electric fields (im- posed by quasineutrality requirement) may complicate the interpretation. The gener- ation region of ion beams is not limited to most poleward, newly-reconnected flux tubes; the beam generation region could extend across magnetic field inward by as much as >100km (if mapped to the ionosphere). Surprising variety of injection dis- tances observed nearly simultaneously (ranging between >60 Re and ~10 Re) have been inferred when using the full available energy and time resolution, with shorter injection distances be possibly associated with the flow braking process. The beam multiplicity often displays the apparent ~3 min quasiperiodicity inherent to the basic dissipation process, it was not yet explained by any substorm theory.

  17. PRTR ion exchange vault water removal

    International Nuclear Information System (INIS)

    Ham, J.E.

    1995-11-01

    This report documents the removal of radiologically contaminated water from the Plutonium Recycle Test Reactor (PRTR) ion exchange vault. Approximately 57,000 liters (15,000 gallons) of water had accumulated in the vault due to the absence of a rain cover. The water was removed and the vault inspected for signs of leakage. No evidence of leakage was found. The removal and disposal of the radiologically contaminated water decreased the risk of environmental contamination

  18. Cluster observations of ion dispersion discontinuities in the polar cusp

    Science.gov (United States)

    Escoubet, C. P.; Berchem, J.; Pitout, F.; Richard, R. L.; Trattner, K. J.; Grison, B.; Taylor, M. G.; Masson, A.; Dunlop, M. W.; Dandouras, I. S.; Reme, H.; Fazakerley, A. N.

    2009-12-01

    The reconnection between the interplanetary magnetic field (IMF) and the Earth’s magnetic field is taking place at the magnetopause on magnetic field lines threading through the polar cusp. When the IMF is southward, reconnection occurs near the subsolar point, which is magnetically connected to the equatorward boundary of the polar cusp. Subsequently the ions injected through the reconnection point precipitate in the cusp and are dispersed poleward. If reconnection is continuous and operates at constant rate, the ion dispersion is smooth and continuous. On the other hand if the reconnection rate varies, we expect interruption in the dispersion forming energy steps or staircase. Similarly, multiple entries near the magnetopause could also produce steps at low or mid-altitude when a spacecraft is crossing subsequently the field lines originating from these multiple sources. In addition, motion of the magnetopause induced by solar wind pressure changes or erosion due to reconnection can also induce a motion of the polar cusp and a disruption of the ions dispersion observed by a spacecraft. Cluster with four spacecraft following each other in the mid-altitude cusp can be used to distinguish between these “temporal” and “spatial” effects. We will present a cusp crossing with two spacecraft, separated by around two minutes. The two spacecraft observed a very similar dispersion with a step in energy in its centre and two other dispersions poleward. We will show that the steps could be temporal (assuming that the time between two reconnection bursts corresponds to the time delay between the two spacecraft) but it would be a fortuitous coincidence. On the other hand the steps and the two poleward dispersions could be explained by spatial effects if we take into account the motion of the open-closed boundary between the two spacecraft crossings.

  19. Major signal suppression from metal ion clusters in SFC/ESI-MS - Cause and effects.

    Science.gov (United States)

    Haglind, Alfred; Hedeland, Mikael; Arvidsson, Torbjörn; Pettersson, Curt E

    2018-05-01

    The widening application area of SFC-MS with polar analytes and water-containing samples facilitates the use of quick and simple sample preparation techniques such as "dilute and shoot" and protein precipitation. This has also introduced new polar interfering components such as alkali metal ions naturally abundant in e.g. blood plasma and urine, which have shown to be retained using screening conditions in SFC/ESI-TOF-MS and causing areas of major ion suppression. Analytes co-eluting with these clusters will have a decreased signal intensity, which might have a major effect on both quantification and identification. When investigating the composition of the alkali metal clusters using accurate mass and isotopic pattern, it could be concluded that they were previously not described in the literature. Using NaCl and KCl standards and different chromatographic conditions, varying e.g. column and modifier, the clusters proved to be formed from the alkali metal ions in combination with the alcohol modifier and make-up solvent. Their compositions were [(XOCH 3 ) n  + X] + , [(XOH) n  + X] + , [(X 2 CO 3 ) n  + X] + and [(XOOCOCH 3 ) n  + X] + for X = Na + or K + in ESI+. In ESI-, the clusters depended more on modifier, with [(XCl) n  + Cl] - and [(XOCH 3 ) n  + OCH 3 ] - mainly formed in pure methanol and [(XOOCH) n  + OOCH] - when 20 mM NH 4 Fa was added. To prevent the formation of the clusters by avoiding methanol as modifier might be difficult, as this is a widely used modifier providing good solubility when analyzing polar compounds in SFC. A sample preparation with e.g. LLE would remove the alkali ions, however also introducing a time consuming and discriminating step into the method. Since the alkali metal ions were retained and affected by chromatographic adjustments as e.g. mobile phase modifications, a way to avoid them could therefore be chromatographic tuning, when analyzing samples containing them. Copyright © 2018 Elsevier

  20. Particle modeling of transport of α-ray generated ion clusters in air

    International Nuclear Information System (INIS)

    Tong, Lizhu; Nanbu, Kenichi; Hirata, Yosuke; Izumi, Mikio; Miyamoto, Yasuaki; Yamaguchi, Hiromi

    2006-01-01

    A particle model is developed using the test-particle Monte Carlo method to study the transport properties of α-ray generated ion clusters in a flow of air. An efficient ion-molecule collision model is proposed to simulate the collisions between ion and air molecule. The simulations are performed for a steady state of ion transport in a circular pipe. In the steady state, generation of ions is balanced with such losses of ions as absorption of the measuring sensor or pipe wall and disappearance by positive-negative ion recombination. The calculated ion current to the measuring sensor agrees well with the previous measured data. (author)

  1. A study of defect cluster formation in vanadium by heavy ion irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Sekimura, Naoto; Shirao, Yasuyuki; Morishita, Kazunori [Tokyo Univ. (Japan)

    1996-10-01

    Formation of defect clusters in thin foils of vanadium was investigated by heavy ion irradiation. In the very thin region of the specimens less than 20 nm, vacancy clusters were formed under gold ion irradiation, while very few clusters were detected in the specimens irradiated with 200 and 400 keV self-ions up to 1 x 10{sup 16} ions/m{sup 2}. The density of vacancy clusters were found to be strongly dependent on ion energy. Only above the critical value of kinetic energy transfer density in vanadium, vacancy clusters are considered to be formed in the cascade damage from which interstitials can escape to the specimen surface in the very thin region. (author)

  2. Range of plasma ions in cold cluster gases near the critical point

    International Nuclear Information System (INIS)

    Zhang, G.; Quevedo, H.J.; Bonasera, A.; Donovan, M.; Dyer, G.; Gaul, E.; Guardo, G.L.; Gulino, M.; La Cognata, M.; Lattuada, D.; Palmerini, S.; Pizzone, R.G.; Romano, S.; Smith, H.; Trippella, O.; Anzalone, A.; Spitaleri, C.; Ditmire, T.

    2017-01-01

    We measure the range of plasma ions in cold cluster gases by using the Petawatt laser at the University of Texas-Austin. The produced plasma propagated in all directions some hitting the cold cluster gas not illuminated by the laser. From the ratio of the measured ion distributions at different angles we can estimate the range of the ions in the cold cluster gas. It is much smaller than estimated using popular models, which take only into account the slowing down of charged particles in uniform matter. We discuss the ion range in systems prepared near a liquid–gas phase transition. - Highlights: • We present experimental results obtained at the UT Petawatt laser facility, Austin, TX. • The ion range is strongly modified for cluster gases as compared to its value in a homogeneous system. • Large fluctuations are found if the cluster gas is prepared near the liquid–gas phase transition region.

  3. Range of plasma ions in cold cluster gases near the critical point

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, G. [Cyclotron Institute, Texas A& M University, 77843 College Station, TX (United States); Quevedo, H.J. [Center for High Energy Density Science, C1510, University of Texas at Austin, Austin, TX 78712 (United States); Bonasera, A., E-mail: abonasera@comp.tamu.edu [Cyclotron Institute, Texas A& M University, 77843 College Station, TX (United States); Laboratori Nazionali del Sud-INFN, via S. Sofia 64, 95123 Catania (Italy); Donovan, M.; Dyer, G.; Gaul, E. [Center for High Energy Density Science, C1510, University of Texas at Austin, Austin, TX 78712 (United States); Guardo, G.L. [Laboratori Nazionali del Sud-INFN, via S. Sofia 64, 95123 Catania (Italy); Gulino, M. [Laboratori Nazionali del Sud-INFN, via S. Sofia 64, 95123 Catania (Italy); Libera Universita' Kore, 94100 Enna (Italy); La Cognata, M.; Lattuada, D. [Laboratori Nazionali del Sud-INFN, via S. Sofia 64, 95123 Catania (Italy); Palmerini, S. [Department of Physics and Geology, University of Perugia, Via A. Pascoli, 06123 Perugia (Italy); Istituto Nazionale di Fisica Nucleare, Section of Perugia, Via A. Pascoli, 06123 Perugia (Italy); Pizzone, R.G.; Romano, S. [Laboratori Nazionali del Sud-INFN, via S. Sofia 64, 95123 Catania (Italy); Smith, H. [Center for High Energy Density Science, C1510, University of Texas at Austin, Austin, TX 78712 (United States); Trippella, O. [Department of Physics and Geology, University of Perugia, Via A. Pascoli, 06123 Perugia (Italy); Istituto Nazionale di Fisica Nucleare, Section of Perugia, Via A. Pascoli, 06123 Perugia (Italy); Anzalone, A.; Spitaleri, C. [Laboratori Nazionali del Sud-INFN, via S. Sofia 64, 95123 Catania (Italy); Ditmire, T. [Center for High Energy Density Science, C1510, University of Texas at Austin, Austin, TX 78712 (United States)

    2017-05-18

    We measure the range of plasma ions in cold cluster gases by using the Petawatt laser at the University of Texas-Austin. The produced plasma propagated in all directions some hitting the cold cluster gas not illuminated by the laser. From the ratio of the measured ion distributions at different angles we can estimate the range of the ions in the cold cluster gas. It is much smaller than estimated using popular models, which take only into account the slowing down of charged particles in uniform matter. We discuss the ion range in systems prepared near a liquid–gas phase transition. - Highlights: • We present experimental results obtained at the UT Petawatt laser facility, Austin, TX. • The ion range is strongly modified for cluster gases as compared to its value in a homogeneous system. • Large fluctuations are found if the cluster gas is prepared near the liquid–gas phase transition region.

  4. Structure investigation of metal ions clustering in dehydrated gel using x-ray anomalous dispersion effect

    CERN Document Server

    Soejima, Y; Sugiyama, M; Annaka, M; Nakamura, A; Hiramatsu, N; Hara, K

    2003-01-01

    The structure of copper ion clusters in dehydrated N-isopropylacrylamide/sodium acrylate (NIPA/SA) gel has been studied by means of small angle X-ray scattering (SAXS) method. In order to distinguish the intensity scattered by Cu ions, the X-ray anomalous dispersion effect around the Cu K absorption edge has been coupled with SAXS. It is found that the dispersion effect dependent on the incident X-ray energy is remarkable only at the momentum transfer q = 0.031 A sup - sup 1 , where a SAXS peak is observed. The results indicate that copper ions form clusters in the dehydrated gel, and that the mean size of clusters is the same as that of SA clusters produced by microphase separation. It is therefore naturally presumed that copper ions are adsorbed into the SA molecules. On the basis of the presumption, a mechanism is proposed for microphase-separation and clustering of Cu ions.

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

    Energy Technology Data Exchange (ETDEWEB)

    Ligare, Marshall R.; Baker, Erin M.; Laskin, Julia; Johnson, Grant E.

    2017-01-01

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

  6. 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.

  7. Cluster Observations of Ion Dispersions near the Exterior Cusp

    Science.gov (United States)

    Escoubet, C.; Grison, B.; Berchem, J.; Trattner, K. J.; Pitout, F.; Richard, R. L.; Taylor, M. G.; Laakso, H. E.; Masson, A.; Dunlop, M. W.; Dandouras, I. S.; Reme, H.; Fazakerley, A. N.; Daly, P. W.

    2013-12-01

    The cusps are the places where the Earth's magnetic field lines, connected to the inner side of the magnetopause, converge. It is therefore the place where signatures of processes occurring near the subsolar point, in the tail lobes, as well as near the dawn and dusk flanks are observed. The main process that injects solar wind plasma into the polar cusp is now generally accepted to be magnetic reconnection. Depending on the IMF direction, this process will take place equatorward (for IMF southward), poleward (for IMF northward) or on the side (for IMF azimuthal) of the cusp. We report a Cluster crossing on 5 January 2002 near the exterior cusp on the southern dusk side. The IMF was mainly azimuthal (IMF-By around -5 nT), the solar wind speed around 280 km/s and the density around 5 cm-3. The four Cluster spacecraft were still in the "magnetotail" configuration with two perfect tetrahedra of 2000 km around apogee and turning into an elongated configuration near the magnetopause. C4 was the first spacecraft to enter the cusp around 19:52:04 UT, followed by C2 at 19:52:35 UT, C1 at 19:54:24 UT and C3 at 20:13:15 UT. C4 and C1 observed two ion energy dispersions at 20:10 UT and 20:40 UT and C3 at 20:35 UT and 21:15 UT. We will investigate the origin of the injections forming the dispersions and if these can be explained by the reconnection between the interplanetary magnetic field and the Earth's magnetic field.

  8. 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

  9. Mixed clusters from the coexpansion of C2F6 and n2 in a pulsed, supersonic expansion cluster ion source and beam deflection time-of-flight mass spectrometer: A first application

    Science.gov (United States)

    Thompson, Steven D.

    The following topics are discussed: (1) cluster ion genesis; (2) cluster ion detection; (3) Ion source; (4) pulse valve; (5) e-gun; (6) Ion optics; (7) a first order model; and (8) a modified Bakker's model.

  10. XPS investigation of monatomic and cluster argon ion sputtering of tantalum pentoxide

    Energy Technology Data Exchange (ETDEWEB)

    Simpson, Robin, E-mail: r.simpson@surrey.ac.uk [The Surface Analysis Laboratory, Department of Mechanical Engineering Sciences, University of Surrey (United Kingdom); Thermo Scientific, East Grinstead (United Kingdom); White, Richard G. [Thermo Scientific, East Grinstead (United Kingdom); Watts, John F.; Baker, Mark A. [The Surface Analysis Laboratory, Department of Mechanical Engineering Sciences, University of Surrey (United Kingdom)

    2017-05-31

    Highlights: • Ion beam induced oxide reduction from monatomic and gas cluster ion beam exposure are compared. • Lower relative level of preferential sputtering is shown in gas cluster ion beam depth profiling. • A lack of “steady state” is observed in gas cluster ion beam depth profiles of tantalum pentoxide. • Possible mechanisms behind the observed results, including temperature effects are proposed. - Abstract: In recent years, gas cluster ion beams (GCIB) have become the cutting edge of ion beam technology to sputter etch organic materials in surface analysis. However, little is currently known on the ability of argon cluster ions (Ar{sub n}{sup +}) to etch metal oxides and other technologically important inorganic compounds and no depth profiles have previously been reported. In this work, XPS depth profiles through a certified (European standard BCR-261T) 30 nm thick Ta{sub 2}O{sub 5} layer grown on Ta foil using monatomic Ar{sup +} and Ar{sub 1000}{sup +} cluster ions have been performed at different incident energies. The preferential sputtering of oxygen induced using 6 keV Ar{sub 1000}{sup +} ions is lower relative to 3 keV and 500 eV Ar{sup +} ions. Ar{sup +} ions exhibit a steady state O/Ta ratio through the bulk oxide but Ar{sub 1000}{sup +} ions show a gradual decrease in the O/Ta ratio as a function of depth. The depth resolution and etch rate is substantially better for the monatomic beam compared to the cluster beam. Higher O concentrations are observed when the underlying Ta bulk metal is sputtered for the Ar{sub 1000}{sup +} profiles compared to the Ar{sup +} profiles.

  11. A theoretical investigation of the collective acceleration of cluster ions with accelerated potential waves

    International Nuclear Information System (INIS)

    Suzuki, Hiroshi; Enjoji, Hiroshi; Kawaguchi, Motoichi; Noritake, Toshiya

    1984-01-01

    A theoretical treatment of the acceleration of cluster ions for additional heating of fusion plasma using the trapping effect in an accelerated potential wave is described. The conceptual design of the accelerator is the same as that by Enjoji, and the potential wave used is sinusoidal. For simplicity, collisions among cluster ions and the resulting breakups are neglected. The masses of the cluster ions are specified to range from 100 m sub(D) to 1000 m sub(D) (m sub(D): mass of a deuterium atom). Theoretical treatment is carried out only for the injection velocity which coincides with the phase velocity of the applied wave at the entrance of the accelerator. An equation describing the rate for successful acceleration of ions with a certain mass is deduced for the continuous injection of cluster ions. Computation for a typical mass distribution shows that more than 70% of the injected particles are effectively accelerated. (author)

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

    Science.gov (United States)

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

    2018-04-01

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

  13. Dependence of surface smoothing, sputtering and etching phenomena on cluster ion dosage

    CERN Document Server

    Song, J H; Choi, W K

    2002-01-01

    The dependence of surface smoothing and sputtering phenomena of Si (1 0 0) solid surfaces irradiated by CO sub 2 cluster ions on cluster-ion dosage was investigated using an atomic force microscope. The flux and total ion dosage of impinging cluster ions at the acceleration voltage of 50 kV were fixed at 10 sup 9 ions/cm sup 2 s and were scanned from 5x10 sup 1 sup 0 to 5x10 sup 1 sup 3 ions/cm sup 2 , respectively. The density of hillocks induced by cluster ion impact was gradually increased with the dosage up to 5x10 sup 1 sup 1 ions/cm sup 2 , which caused that the irradiated surface became rough from 0.4 to 1.24 nm in root-mean-square roughness (sigma sub r sub m sub s). At the boundary of the ion dosage of 10 sup 1 sup 2 ions/cm sup 2 , the density of the induced hillocks was decreased and sigma sub r sub m sub s was about 1.21 nm, not being deteriorated further. At the dosage of 5x10 sup 1 sup 3 ions/cm sup 2 , the induced hillocks completely disappeared and the surface became very flat as much as sigma...

  14. Angular distributions of particles sputtered from multicomponent targets with gas cluster ions

    Energy Technology Data Exchange (ETDEWEB)

    Ieshkin, A.E. [Faculty of Physics, Lomonosov Moscow State University, Leninskie Gory, Moscow 119991 (Russian Federation); Ermakov, Yu.A., E-mail: yuriermak@yandex.ru [Skobeltsyn Nuclear Physics Research Institute, Lomonosov Moscow State University, Leninskie Gory, Moscow 119991 (Russian Federation); Chernysh, V.S. [Faculty of Physics, Lomonosov Moscow State University, Leninskie Gory, Moscow 119991 (Russian Federation)

    2015-07-01

    The experimental angular distributions of atoms sputtered from polycrystalline W, Cd and Ni based alloys with 10 keV Ar cluster ions are presented. RBS was used to analyze a material deposited on a collector. It has been found that the mechanism of sputtering, connected with elastic properties of materials, has a significant influence on the angular distributions of sputtered components. The effect of non-stoichiometric sputtering at different emission angles has been found for the alloys under cluster ion bombardment. Substantial smoothing of the surface relief was observed for all targets irradiated with cluster ions.

  15. IONS FROM AQUEOUS PHASE BY WATER HYACINTH (Eichhornia

    African Journals Online (AJOL)

    Preferred Customer

    Most often there is incomplete metal ion removal, high reagent and ... environmentally friendly water filters for heavy metal ions removal in aqueous systems. Currently E. crassipes is ..... From the results, the singly charged ions have very little ...

  16. Chemisorption on size-selected metal clusters: activation barriers and chemical reactions for deuterium and aluminum cluster ions

    International Nuclear Information System (INIS)

    Jarrold, M.F.; Bower, J.E.

    1988-01-01

    The authors describe a new approach to investigating chemisorption on size-selected metal clusters. This approach involves investigating the collision-energy dependence of chemisorption using low-energy ion beam techniques. The method provides a direct measure of the activation barrier for chemisorption and in some cases an estimate of the desorption energy as well. They describe the application of this technique to chemisorption of deuterium on size-selected aluminum clusters. The activation barriers increase with cluster size (from a little over 1 eV for Al 10 + to around 2 eV for Al 27 + ) and show significant odd-even oscillations. The activation barriers for the clusters with an odd number of atoms are larger than those for the even-numbered clusters. In addition to chemisorption of deuterium onto the clusters, chemical reactions were observed, often resulting in cluster fragmentation. The main products observed were Al/sub n-1/D + , Al/sub n-2/ + , and Al + for clusters with n + and Al/sub n-1/D + for the larger clusters

  17. Determination of inorganic ions in natural water by ion chromatography

    International Nuclear Information System (INIS)

    Nazaratul Ashifa Abdullah Salim; Mohd Suhaimi Hamzah; Eewiat Edin Put; Abdul Khalik Wood; Shamsiah Abdul Rahman; Md Suhaimi Elia

    2010-01-01

    Ion chromatography (IC) is a well established methodology for analysis of ionic species. The concentration of ionic species was determined using suppressed IC with conductivity detection. Anion species were determined in a single 15-min run with Na 2 CO 3 and NaHCO 3 eluent. Cation species were analysed by direct injection of 1 ml and isocratic elution with a methanesulfonic acid (MSA) eluent. Natural water were collected from various sources such as rainwater, lake, river and groundwater. Analysis performance of IC system was validated by evaluating the linear regression of calibration curve, recovery of spike sample and quality control sample. (author)

  18. Reprint of: Negative carbon cluster ion beams: New evidence for the special nature of C60

    Science.gov (United States)

    Liu, Y.; O'brien, S. C.; Zhang, Q.; Heath, J. R.; Tittel, F. K.; Curl, R. F.; Kroto, H. W.; Smalley, R. E.

    2013-12-01

    Cold carbon cluster negative ions are formed by supersonic expansion of a plasma created at the nozzle of a supersonic cluster beam source by an excimer laser pulse. The observed distribution of mass peaks for the Cn- ions for n > 40 demonstrates that the evidence previously given for the special stability of neutral C60 and the existence of spheroidal carbon shells cannot be an artifact of the ionization conditions.

  19. Mass spectrometric probes of metal cluster distributions and metastable ion decay

    International Nuclear Information System (INIS)

    Parks, E.K.; Liu, K.; Cole, S.K.; Riley, S.J.

    1988-01-01

    The study of metal clusters has provided both an opportunity and a challenge to the application of mass spectrometry. These days the most often-used technique for cluster generation - laser vaporization - leads to extensive distributions of cluster sizes, from one to perhaps thousands of atoms, and most studies reported to date use excimer laser ionization and time-of-flight mass spectrometry for cluster detection. Our apparatus is a simple one-stage TOF design employing Wiley-McLauren spatial focusing and a one-meter drift tube. In a second apparatus employing a pulsed valve in the cluster source, we see asymmetric broadening of niobium cluster mass peaks under multiphoton ionization conditions, indicating metastable decay of parent cluster ions. Other studies of niobium clusters have shown no such asymmetric peaks. 2 figs

  20. The formation of magnetic silicide Fe{sub 3}Si clusters during ion implantation

    Energy Technology Data Exchange (ETDEWEB)

    Balakirev, N. [Kazan National Research Technological University, K.Marx st. 68, Kazan 420015 (Russian Federation); Zhikharev, V., E-mail: valzhik@mail.ru [Kazan National Research Technological University, K.Marx st. 68, Kazan 420015 (Russian Federation); Gumarov, G. [Zavoiskii Physico-Technical Institute of Russian Academy of Sciences, 10/7 Sibirskii trakt st., Kazan 420029 (Russian Federation)

    2014-05-01

    A simple two-dimensional model of the formation of magnetic silicide Fe{sub 3}Si clusters during high-dose Fe ion implantation into silicon has been proposed and the cluster growth process has been computer simulated. The model takes into account the interaction between the cluster magnetization and magnetic moments of Fe atoms random walking in the implanted layer. If the clusters are formed in the presence of the external magnetic field parallel to the implanted layer, the model predicts the elongation of the growing cluster in the field direction. It has been proposed that the cluster elongation results in the uniaxial magnetic anisotropy in the plane of the implanted layer, which is observed in iron silicide films ion-beam synthesized in the external magnetic field.

  1. The formation of magnetic silicide Fe3Si clusters during ion implantation

    Science.gov (United States)

    Balakirev, N.; Zhikharev, V.; Gumarov, G.

    2014-05-01

    A simple two-dimensional model of the formation of magnetic silicide Fe3Si clusters during high-dose Fe ion implantation into silicon has been proposed and the cluster growth process has been computer simulated. The model takes into account the interaction between the cluster magnetization and magnetic moments of Fe atoms random walking in the implanted layer. If the clusters are formed in the presence of the external magnetic field parallel to the implanted layer, the model predicts the elongation of the growing cluster in the field direction. It has been proposed that the cluster elongation results in the uniaxial magnetic anisotropy in the plane of the implanted layer, which is observed in iron silicide films ion-beam synthesized in the external magnetic field.

  2. The formation of magnetic silicide Fe3Si clusters during ion implantation

    International Nuclear Information System (INIS)

    Balakirev, N.; Zhikharev, V.; Gumarov, G.

    2014-01-01

    A simple two-dimensional model of the formation of magnetic silicide Fe 3 Si clusters during high-dose Fe ion implantation into silicon has been proposed and the cluster growth process has been computer simulated. The model takes into account the interaction between the cluster magnetization and magnetic moments of Fe atoms random walking in the implanted layer. If the clusters are formed in the presence of the external magnetic field parallel to the implanted layer, the model predicts the elongation of the growing cluster in the field direction. It has been proposed that the cluster elongation results in the uniaxial magnetic anisotropy in the plane of the implanted layer, which is observed in iron silicide films ion-beam synthesized in the external magnetic field

  3. Water cluster fragmentation probed by pickup experiments

    Czech Academy of Sciences Publication Activity Database

    Huang, Ch.; Kresin, V. V.; Pysanenko, Andriy; Fárník, Michal

    2016-01-01

    Roč. 145, č. 10 (2016), s. 104304 ISSN 0021-9606 R&D Projects: GA ČR(CZ) GA15-12386S Institutional support: RVO:61388955 Keywords : Impact ionization * ions * mass spectroscopy Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.965, year: 2016

  4. 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

  5. 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.

  6. Magic numbers and isotopic effect of ion clusters

    International Nuclear Information System (INIS)

    Wang Guanghou

    1989-04-01

    The magic numbers and isotopic effect as well as stable configurations in relation to the charge state of the clusters are discussed. Ionic (atomic) clusters are small atomic aggregates, a physical state between gas and solid states, and have many interesting properties, some of them are more or less similar to those in nuclei

  7. Probing thin over layers with variable energy/cluster ion beams

    International Nuclear Information System (INIS)

    Spool, A.; White, R.

    2006-01-01

    A series of carbon-coated magnetic recording disks proved ideal for exploring sampling depth and ion formation trends as a function of variations in energy and cluster size (Au x ) of the primary ion beam, and variations in over coat thickness and type. Ion yield from the underlying metal layer increased with increasing energy and decreasing cluster size of the primary ions. The yields varied nearly linearly with over layer thickness. In contrast, M x Cs y depth profiles were unaffected by changes in the primary ion. The samples were fortuitously dosed with dinonyl phthalate, allowing a study similar to prior GSIMS work [I.S. Gilmore, M.P. Seah, J.E. Johnstone, in: A. Benninghoven, P. Bertrand, H.-N. Migeon, H.W. Werner (Eds.), Proceedings of the 12th International Conference on SIMS, Elsevier, Brussels, 2000, p. 801]. Ions prominent in the EI mass spectrum, including even electron ions, were more consistently enhanced at lower energies and higher cluster sizes than the primary (M + H) + ion. The total secondary ion count was inversely proportional to the film thickness. Secondary electrons, largely originating in the buried metal layer, may be inducing organic ion formation [A.M. Spool, Surf. Interface Anal. 36 (2004) 264

  8. Collision cascades and sputtering induced by larger cluster ions

    International Nuclear Information System (INIS)

    Sigmund, P.

    1988-01-01

    Recent experimental work on larger cluster impact on solid surfaces suggests large deviations from the standard case of additive sputter yields both in the nuclear and electronic stopping regime. The paper concentrates on elastic collision cascades. In addition to very pronounced spike effects, two phenomena are pointed out that are specific to cluster bombardment. Multiple hits of cluster atoms on one and the same target atom may result in recoil atoms that move faster than the maximum recoil speed for monomer bombardment at the same projectile speed. This effect is important when the atomic mass of a beam atom is less than that of a target atom, M 1 2 . In the opposite case, M 1 >> M 2 , collisions between beam particles may accelerate some beam particles and slow down others. Some consequences are mentioned. Remarks on the nuclear stopping power of larger clusters and on electronic sputtering by cluster bombardment conclude the paper. 38 refs., 2 figs

  9. Cluster secondary ion mass spectrometry microscope mode mass spectrometry imaging.

    Science.gov (United States)

    Kiss, András; Smith, Donald F; Jungmann, Julia H; Heeren, Ron M A

    2013-12-30

    Microscope mode imaging for secondary ion mass spectrometry is a technique with the promise of simultaneous high spatial resolution and high-speed imaging of biomolecules from complex surfaces. Technological developments such as new position-sensitive detectors, in combination with polyatomic primary ion sources, are required to exploit the full potential of microscope mode mass spectrometry imaging, i.e. to efficiently push the limits of ultra-high spatial resolution, sample throughput and sensitivity. In this work, a C60 primary source was combined with a commercial mass microscope for microscope mode secondary ion mass spectrometry imaging. The detector setup is a pixelated detector from the Medipix/Timepix family with high-voltage post-acceleration capabilities. The system's mass spectral and imaging performance is tested with various benchmark samples and thin tissue sections. The high secondary ion yield (with respect to 'traditional' monatomic primary ion sources) of the C60 primary ion source and the increased sensitivity of the high voltage detector setup improve microscope mode secondary ion mass spectrometry imaging. The analysis time and the signal-to-noise ratio are improved compared with other microscope mode imaging systems, all at high spatial resolution. We have demonstrated the unique capabilities of a C60 ion microscope with a Timepix detector for high spatial resolution microscope mode secondary ion mass spectrometry imaging. Copyright © 2013 John Wiley & Sons, Ltd.

  10. 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.

  11. 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 ...

  12. Pre-equilibrium (exciton) model and the heavy-ion reactions with cluster emission

    CERN Document Server

    Betak, E

    2015-01-01

    We bring the possibility to include the cluster emission into the statistical pre-equilibrium (exciton) model enlarged for considering also the heavy ion collisions. At this moment, the calculations have been done without treatment of angular momentum variables, but all the approach can be straightforwardly applied to heavy-ion reactions with cluster emission including the angular momentum variables. The direct motivation of this paper is a possibility of producing the superdeformed nuclei, which are easier to be detected in heavy-ion reactions than in those induced by light projectiles (nucleons, deuterons, $\\alpha$-particles).

  13. Structure and reactivity of molybdenum oxide cluster ions in the gas phase

    International Nuclear Information System (INIS)

    Goncharov, V.B.; Fialko, E.F.

    2002-01-01

    A set of cluster ions of molybdenum oxides Mo x O y + (x = 1-5, y = 1-15) was prepared using a combination of the ionic cyclotron resonance method and Knudsen effusion source. Dependence of concentration of different molybdenum oxide ions on the time of retention and their interaction with carbon monoxide was studied. It is shown that Mo x O y + ions with x>3 contain cyclic fragment Mo 3 O 9 in their structure. Oxygen binding energies within ionic clusters Mo x O y + were estimated [ru

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

    Science.gov (United States)

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

    2017-09-08

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

  15. Structure and dynamics of ion clusters in linear octupole traps: Phase diagrams, chirality, and melting mechanisms

    International Nuclear Information System (INIS)

    Yurtsever, E.; Onal, E. D.; Calvo, F.

    2011-01-01

    The stable structures and melting dynamics of clusters of identical ions bound by linear octupole radiofrequency traps are theoretically investigated by global optimization methods and molecular dynamics simulations. By varying the cluster sizes in the range of 10-1000 ions and the extent of trap anisotropy by more than one order of magnitude, we find a broad variety of stable structures based on multiple rings at small sizes evolving into tubular geometries at large sizes. The binding energy of these clusters is well represented by two contributions arising from isotropic linear and octupolar traps. The structures generally exhibit strong size effects, and chiral arrangements spontaneously emerge in many crystals. Sufficiently large clusters form nested, coaxial tubes with different thermal stabilities. As in isotropic octupolar clusters, the inner tubes melt at temperatures that are lower than the overall melting point.

  16. submitter The effect of acid–base clustering and ions on the growth of atmospheric nano-particles

    CERN Document Server

    Lehtipalo, Katrianne; Kontkanen, Jenni; Schobesberger, Siegfried; Jokinen, Tuija; Sarnela, Nina; Kürten, Andreas; Ehrhart, Sebastian; Franchin, Alessandro; Nieminen, Tuomo; Riccobono, Francesco; Sipilä, Mikko; Yli-Juuti, Taina; Duplissy, Jonathan; Adamov, Alexey; Ahlm, Lars; Almeida, João; Amorim, Antonio; Bianchi, Federico; Breitenlechner, Martin; Dommen, Josef; Downard, Andrew J; Dunne, Eimear M; Flagan, Richard C; Guida, Roberto; Hakala, Jani; Hansel, Armin; Jud, Werner; Kangasluoma, Juha; Kerminen, Veli-Matti; Keskinen, Helmi; Kim, Jaeseok; Kirkby, Jasper; Kupc, Agnieszka; Kupiainen-Määttä, Oona; Laaksonen, Ari; Lawler, Michael J; Leiminger, Markus; Mathot, Serge; Olenius, Tinja; Ortega, Ismael K; Onnela, Antti; Petäjä, Tuukka; Praplan, Arnaud; Rissanen, Matti P; Ruuskanen, Taina; Santos, Filipe D; Schallhart, Simon; Schnitzhofer, Ralf; Simon, Mario; Smith, James N; Tröstl, Jasmin; Tsagkogeorgas, Georgios; Tomé, António; Vaattovaara, Petri; Vehkamäki, Hanna; Vrtala, Aron E; Wagner, Paul E; Williamson, Christina; Wimmer, Daniela; Winkler, Paul M; Virtanen, Annele; Donahue, Neil M; Carslaw, Kenneth S; Baltensperger, Urs; Riipinen, Ilona; Curtius, Joachim; Worsnop, Douglas R; Kulmala, Markku

    2016-01-01

    The growth of freshly formed aerosol particles can be the bottleneck in their survival to cloud condensation nuclei. It is therefore crucial to understand how particles grow in the atmosphere. Insufficient experimental data has impeded a profound understanding of nano-particle growth under atmospheric conditions. Here we study nano-particle growth in the CLOUD (Cosmics Leaving OUtdoors Droplets) chamber, starting from the formation of molecular clusters. We present measured growth rates at sub-3 nm sizes with different atmospherically relevant concentrations of sulphuric acid, water, ammonia and dimethylamine. We find that atmospheric ions and small acid-base clusters, which are not generally accounted for in the measurement of sulphuric acid vapour, can participate in the growth process, leading to enhanced growth rates. The availability of compounds capable of stabilizing sulphuric acid clusters governs the magnitude of these effects and thus the exact growth mechanism. We bring these observations into a ...

  17. Minimization of Ion-Solvent Clusters in Gel Electrolytes Containing Graphene Oxide Quantum Dots for Lithium-Ion Batteries.

    Science.gov (United States)

    Chen, Yen-Ming; Hsu, Shih-Ting; Tseng, Yu-Hsien; Yeh, Te-Fu; Hou, Sheng-Shu; Jan, Jeng-Shiung; Lee, Yuh-Lang; Teng, Hsisheng

    2018-03-01

    This study uses graphene oxide quantum dots (GOQDs) to enhance the Li + -ion mobility of a gel polymer electrolyte (GPE) for lithium-ion batteries (LIBs). The GPE comprises a framework of poly(acrylonitrile-co-vinylacetate) blended with poly(methyl methacrylate) and a salt LiPF 6 solvated in carbonate solvents. The GOQDs, which function as acceptors, are small (3-11 nm) and well dispersed in the polymer framework. The GOQDs suppress the formation of ion-solvent clusters and immobilize PF6- anions, affording the GPE a high ionic conductivity and a high Li + -ion transference number (0.77). When assembled into Li|electrolyte|LiFePO 4 batteries, the GPEs containing GOQDs preserve the battery capacity at high rates (up to 20 C) and exhibit 100% capacity retention after 500 charge-discharge cycles. Smaller GOQDs are more effective in GPE performance enhancement because of the higher dispersion of QDs. The minimization of both the ion-solvent clusters and degree of Li + -ion solvation in the GPEs with GOQDs results in even plating and stripping of the Li-metal anode; therefore, Li dendrite formation is suppressed during battery operation. This study demonstrates a strategy of using small GOQDs with tunable properties to effectively modulate ion-solvent coordination in GPEs and thus improve the performance and lifespan of LIBs. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  18. 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)

  19. First multispacecraft ion measurements in and near the Earth’s magnetosphere with the identical Cluster ion spectrometry (CIS experiment

    Directory of Open Access Journals (Sweden)

    H. Rème

    2001-09-01

    Full Text Available On board the four Cluster spacecraft, the Cluster Ion Spectrometry (CIS experiment measures the full, three-dimensional ion distribution of the major magnetospheric ions (H+, He+, He++, and O+ from the thermal energies to about 40 keV/e. The experiment consists of two different instruments: a COmposition and DIstribution Function analyser (CIS1/CODIF, giving the mass per charge composition with medium (22.5° angular resolution, and a Hot Ion Analyser (CIS2/HIA, which does not offer mass resolution but has a better angular resolution (5.6° that is adequate for ion beam and solar wind measurements. Each analyser has two different sensitivities in order to increase the dynamic range. First tests of the instruments (commissioning activities were achieved from early September 2000 to mid January 2001, and the operation phase began on 1 February 2001. In this paper, first results of the CIS instruments are presented showing the high level performances and capabilities of the instruments. Good examples of data were obtained in the central plasma sheet, magnetopause crossings, magnetosheath, solar wind and cusp measurements. Observations in the auroral regions could also be obtained with the Cluster spacecraft at radial distances of 4–6 Earth radii. These results show the tremendous interest of multispacecraft measurements with identical instruments and open a new area in magnetospheric and solar wind-magnetosphere interaction physics.Key words. Magnetospheric physics (magnetopause, cusp and boundary layers; magnetopheric configuration and dynamics; solar wind - magnetosphere interactions

  20. 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.

  1. Cluster ion formation during sputtering processes: a complementary investigation by ToF-SIMS and plasma ion mass spectrometry

    International Nuclear Information System (INIS)

    Welzel, T; Ellmer, K; Mändl, S

    2014-01-01

    Plasma ion mass spectrometry using a plasma process monitor (PPM) and time-of-flight secondary ion mass spectrometry (ToF-SIMS) have been complementarily employed to investigate the sputtering and ion formation processes of Al-doped zinc oxide. By comparing the mass spectra, insights on ion formation and relative cross-sections have been obtained: positive ions as measured during magnetron sputtering by PPM are originating from the plasma while those in SIMS start at the surface leading to large differences in the mass spectra. In contrast, negative ions originating at the surface will be accelerated through the plasma sheath. They arrive at the PPM after traversing the plasma nearly collisionless as seen from the rather similar spectra. Hence, it is possible to combine the high mass resolution of ToF-SIMS to obtain insight for separating cluster ions, e.g. Zn x and ZnO y , and the energy resolution of PPM to find fragmentation patterns for negative ions. While the ion formation processes during both experiments can be assumed to be similar, differences may arise due to the lower volume probed by SIMS. In the latter case, there is a chance of small target inhomogeneities being able to be enhanced and lower surface temperatures leading to less outgassing and, thus, retention of volatile compounds. (paper)

  2. 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

  3. Wave–particle interactions in a resonant system of photons and ion-solvated water

    Energy Technology Data Exchange (ETDEWEB)

    Konishi, Eiji, E-mail: konishi.eiji.27c@st.kyoto-u.ac.jp

    2017-02-26

    Highlights: • We consider a QED model of rotating water molecules with ion solvation effects. • The equations of motion are cast in terms of a conventional free electron laser. • We offer a new quantum coherence mechanism induced by collective instability. - Abstract: We investigate a laser model for a resonant system of photons and ion cluster-solvated rotating water molecules in which ions in the cluster are identical and have very low, non-relativistic velocities and direction of motion parallel to a static electric field induced in a single direction. This model combines Dicke superradiation with wave–particle interaction. As the result, we find that the equations of motion of the system are expressed in terms of a conventional free electron laser system. This result leads to a mechanism for dynamical coherence, induced by collective instability in the wave–particle interaction.

  4. Detection of high mass cluster ions sputtered from Bi surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Shepard, A; Hewitt, R W; Slusser, G J; Baitinger, W E; Cooks, R G; Winograd, N [Purdue Univ., Lafayette, Ind. (USA). Dept. of Chemistry; Delgass, W N [Purdue Univ., Lafayette, Ind. (USA); Varon, A; Devant, G [Societe RIBER, 92 - Rueil-Malmaison (France)

    1976-12-01

    The technique of secondary ion mass spectrometry (SIMS) has been employed to detect Bi/sup 3 +/ ions and associated oxides Bi/sub 3/Osub(x)sup(+)(x=1 to 4) from a Bi foil. Using a 3 keV Ar/sup +/ ion primary beam of 5x10/sup -7/ A/cm/sup 2/, mass resolution to nearly 700 with the requisite sensitivity has been achieved. The Bi surface was also monitored by X-ray photoelectron spectroscopy (XPS or ESCA). The presence of a weak O 1s peak at 532.7 eV and a strong SIMS Bi/sup 3 +/ peak is interpreted to mean that the oxygen is weakly incorporated into the Bi lattice without disrupting metal-metal bonds.

  5. Transmitted ion energy loss distributions to detect cluster formation in silicon

    International Nuclear Information System (INIS)

    Selen, L.J.M.; Loon, A. van; IJzendoorn, L.J. van; Voigt, M.J.A. de

    2002-01-01

    The energy loss distribution of ions transmitted through a 5.7±0.2 μm thick Si crystal was measured and simulated with the Monte Carlo channeling simulation code FLUX. A general resemblance between the measured and simulated energy loss distributions was obtained after incorporation of an energy dependent energy loss in the simulation program. The energy loss calculations are used to investigate the feasibility to detect the presence of light element dopant clusters in a host crystal from the shape of the energy loss distribution, with transmission ion channeling. A curved crystal structure is used as a model for a region in the host crystal with clusters. The presence of the curvature does have a large influence on the transmitted energy distribution, which offers the possibility to determine the presence of dopant clusters in a host crystal with transmission ion channeling

  6. Ion induced electron emission statistics under Agm- cluster bombardment of Ag

    Science.gov (United States)

    Breuers, A.; Penning, R.; Wucher, A.

    2018-05-01

    The electron emission from a polycrystalline silver surface under bombardment with Agm- cluster ions (m = 1, 2, 3) is investigated in terms of ion induced kinetic excitation. The electron yield γ is determined directly by a current measurement method on the one hand and implicitly by the analysis of the electron emission statistics on the other hand. Successful measurements of the electron emission spectra ensure a deeper understanding of the ion induced kinetic electron emission process, with particular emphasis on the effect of the projectile cluster size to the yield as well as to emission statistics. The results allow a quantitative comparison to computer simulations performed for silver atoms and clusters impinging onto a silver surface.

  7. 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 ...

  8. Cluster observations of trapped ions interacting with magnetosheath mirror modes

    Czech Academy of Sciences Publication Activity Database

    Souček, Jan; Escoubet, C. P.

    2011-01-01

    Roč. 29, - (2011), s. 1049-1060 ISSN 0992-7689 Institutional research plan: CEZ:AV0Z30420517 Keywords : mirror mode waves * trapped particles * magnetosheath ions Subject RIV: BL - Plasma and Gas Discharge Physics Impact factor: 1.842, year: 2011 http://www.ann-geophys.net/29/1049/2011/angeo-29-1049-2011.pdf

  9. Vacancy defect and defect cluster energetics in ion-implanted ZnO

    Science.gov (United States)

    Dong, Yufeng; Tuomisto, F.; Svensson, B. G.; Kuznetsov, A. Yu.; Brillson, Leonard J.

    2010-02-01

    We have used depth-resolved cathodoluminescence, positron annihilation, and surface photovoltage spectroscopies to determine the energy levels of Zn vacancies and vacancy clusters in bulk ZnO crystals. Doppler broadening-measured transformation of Zn vacancies to vacancy clusters with annealing shifts defect energies significantly lower in the ZnO band gap. Zn and corresponding O vacancy-related depth distributions provide a consistent explanation of depth-dependent resistivity and carrier-concentration changes induced by ion implantation.

  10. Study of clusters using negative ion photodetachment spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Yuexing [Univ. of California, Berkeley, CA (United States)

    1995-12-01

    The weak van der Waals interaction between an open-shell halogen atom and a closed-shell atom or molecule has been investigated using zero electron kinetic energy (ZEKE) spectroscopy. This technique is also applied to study the low-lying electronic states in GaAs and GaAs-. In addition, the spectroscopy and electron detachment dynamics of several small carbon cluster anions are studied using resonant multiphoton detachment spectroscopy.

  11. Study of clusters using negative ion photodetachment spectroscopy

    International Nuclear Information System (INIS)

    Zhao, Yuexing.

    1995-12-01

    The weak van der Waals interaction between an open-shell halogen atom and a closed-shell atom or molecule has been investigated using zero electron kinetic energy (ZEKE) spectroscopy. This technique is also applied to study the low-lying electronic states in GaAs and GaAs - . In addition, the spectroscopy and electron detachment dynamics of several small carbon cluster anions are studied using resonant multiphoton detachment spectroscopy

  12. Molecular growth in clusters of polycyclic aromatic hydrocarbons induced by collisions with ions

    International Nuclear Information System (INIS)

    Delaunay, Rudy

    2016-01-01

    This thesis concerns the experimental study of the interaction between low energy ions (keV range) and neutral isolated molecules or clusters of polycyclic aromatic hydrocarbons (PAH) in the gas phase. The use of ionising radiations on these complex molecular systems of astrophysical interest allowed to highlight processes of statistical fragmentation, corresponding to the redistribution of the energy through the degrees of freedom of the target, and non-statistical fragmentation, linked to binary collisions of the ions on the nuclei of the target. A mechanism of intermolecular growth in clusters of PAH is observed. It is associated to the ultrafast (≤ ps) formation of fragments inside the clusters following binary collisions. The presence of a molecular environment around the fragments formed during the interaction may initiate a process of reactivity between the fragments and the molecules of the clusters. More precisely, the study focusses on the importance of the electronic stopping power SE and the nuclear stopping power SN of the projectile ion. It shows that the molecular growth is enhanced when SN is higher than SE. This can be explained by the fact that the deposit of energy is mainly due to the interaction with the nuclei of the target. The process of growth has been observed for all the molecules of PAH studied during this thesis and also for nitrogenated analogues of the molecule of anthracene. This demonstrates that molecular growth may be efficiently induced by collisions of low energy ions with clusters of PAH. (author) [fr

  13. Gas cluster ion beam assisted NiPt germano-silicide formation on SiGe

    Energy Technology Data Exchange (ETDEWEB)

    Ozcan, Ahmet S., E-mail: asozcan@us.ibm.com [IBM Almaden Research Center, 650 Harry Road, San Jose, California 95120 (United States); Lavoie, Christian; Jordan-Sweet, Jean [IBM T. J. Watson Research Center, 1101 Kitchawan Road, Yorktown Heights, New York 10598 (United States); Alptekin, Emre; Zhu, Frank [IBM Semiconductor Research and Development Center, 2070 Route 52, Hopewell Junction, New York 12533 (United States); Leith, Allen; Pfeifer, Brian D.; LaRose, J. D.; Russell, N. M. [TEL Epion Inc., 900 Middlesex Turnpike, Bldg. 6, Billerica, Massachusetts 01821 (United States)

    2016-04-21

    We report the formation of very uniform and smooth Ni(Pt)Si on epitaxially grown SiGe using Si gas cluster ion beam treatment after metal-rich silicide formation. The gas cluster ion implantation process was optimized to infuse Si into the metal-rich silicide layer and lowered the NiSi nucleation temperature significantly according to in situ X-ray diffraction measurements. This novel method which leads to more uniform films can also be used to control silicide depth in ultra-shallow junctions, especially for high Ge containing devices, where silicidation is problematic as it leads to much rougher interfaces.

  14. Investigation of energy thresholds of atomic and cluster sputtering of some elements under ion bombardment

    CERN Document Server

    Atabaev, B G; Lifanova, L F

    2002-01-01

    Threshold energies of sputtering of negative cluster ions from the Si(111) surface were measured at bombardment by Cs sup + , Rb sup + , and Na sup + ions with energy of 0.1-3.0 keV. These results are compared with the calculations of the similar thresholds by Bohdansky etc. formulas (3) for clusters Si sub n sup - and Cu sub n sup - with n=(1-5) and also for B, C, Al, Si, Fe, Cu atoms. Threshold energies of sputtering for the above elements were also estimated using the data from (5). Satisfactory agreement between the experimental and theoretical results was obtained. (author)

  15. Acceleration of cluster and molecular ions by TIARA 3 MV tandem accelerator

    CERN Document Server

    Saitoh, Y; Tajima, S

    2000-01-01

    We succeeded in accelerating molecular and cluster ions (B sub 2 sub - sub 4 , C sub 2 sub - sub 1 sub 0 , O sub 2 , Al sub 2 sub - sub 4 , Si sub 2 sub - sub 4 , Cu sub 2 sub - sub 3 , Au sub 2 sub - sub 3 , LiF, and AlO) to MeV energies with high-intensity beam currents by means of a 3 MV tandem accelerator in the TIARA facility. These cluster ions were generated by a cesium sputter-type negative ion source. We tested three types of carbon sputter cathodes in which graphite powder was compressed with different pressures. The pressure difference affected the generating ratio of clusters generated to single atom ions extracted from the source and it appeared that the high-density cathode was suitable. We also investigated the optimum gas pressure for charge exchange in the tandem high-voltage terminal. Clusters of larger size tend to require lower pressure than do smaller ones. In addition, we were able to obtain doubly charged AlO molecular ions. (authors)

  16. Electronic structure and dynamics of ordered clusters with ME or RE ions on oxide surface

    Energy Technology Data Exchange (ETDEWEB)

    Kulagin, N.A., E-mail: nkulagin@bestnet.kharkov.u [Kharkiv National University for Radio Electronics, Avenue Shakespeare 6-48, 61045 Kharkiv (Ukraine)

    2011-03-15

    Selected data of ab initio simulation of the electronic structure and spectral properties of either cluster with ions of iron, rare earth or actinium group elements have been presented here. Appearance of doped Cr{sup +4} ions in oxides, Cu{sup +2} in HTSC, Nd{sup +2} in solids has been discussed. Analysis of experimental data for plasma created ordered structures of crystallites with size of about 10{sup -9} m on surface of separate oxides are given, too. Change in the spectroscopic properties of clusters and nano-structures on surface of strontium titanate crystals discussed shortly using the X-ray line spectroscopy experimental results. - Research highlights: External influence and variation of technology induce changes in valence of nl ions in compounds. Wave function of cluster presented as anti-symmetrical set of ions wave functions. The main equation describes the self-consistent field depending on state of all electrons of cluster. Level scheme of Cr{sup 4+} ions in octo- and tetra-site corresponds to doped oxides spectra after treatment. Plasma treatment effects in appearance of systems of unit crystallites with size of about 10{sup -6}-10{sup -9} m.

  17. Electronic structure and dynamics of ordered clusters with ME or RE ions on oxide surface

    International Nuclear Information System (INIS)

    Kulagin, N.A.

    2011-01-01

    Selected data of ab initio simulation of the electronic structure and spectral properties of either cluster with ions of iron, rare earth or actinium group elements have been presented here. Appearance of doped Cr +4 ions in oxides, Cu +2 in HTSC, Nd +2 in solids has been discussed. Analysis of experimental data for plasma created ordered structures of crystallites with size of about 10 -9 m on surface of separate oxides are given, too. Change in the spectroscopic properties of clusters and nano-structures on surface of strontium titanate crystals discussed shortly using the X-ray line spectroscopy experimental results. - Research highlights: → External influence and variation of technology induce changes in valence of nl ions in compounds. → Wave function of cluster presented as anti-symmetrical set of ions wave functions. → The main equation describes the self-consistent field depending on state of all electrons of cluster. → Level scheme of Cr 4+ ions in octo- and tetra-site corresponds to doped oxides spectra after treatment. → Plasma treatment effects in appearance of systems of unit crystallites with size of about 10 -6 -10 -9 m.

  18. Electron induced formation and stability of molecular and cluster ions in gas phase and superfluid helium nanodroplets

    International Nuclear Information System (INIS)

    Aleem, M. A.

    2010-01-01

    -induced reactions of the molecules doped into superfluid helium nanodroplets. Pick up of more than one molecule has lead to the formation of ultracold neutral clusters inside the helium droplets. Electron attachment to He nanodroplets doped with ammonia has embarked a synthetic chemistry, forming hydrazine anions, followed by intermediate ion complexes at freezing temperature of 0.37 K of the helium environment. Also a concomitant solvation effect for hydrazine anions has been observed. Electron ionization of He droplets containing ammonia and water co-doped with fullerenes has shown unique sequence of the formation and fragmentation of cluster ions following electron-induced ionization processes. A novel ion-molecule reaction has been observed and established following electron ionization of water and fullerene co-doped into helium nanodroplets. (author)

  19. 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.

  20. Photodissociation spectroscopy and dynamics of free radicals, clusters, and ions

    Energy Technology Data Exchange (ETDEWEB)

    Choi, Hyeon [Univ. of California, Berkeley, CA (United States)

    1999-12-01

    The photodissociation spectroscopy and dynamics of free radicals and ions is studied to characterize the dissociative electronic states in these species. To accomplish this, a special method of radical production, based on the photodetachment of the corresponding negative ion, has been combined with the technique of fast beam photofragment translational spectroscopy. The photofragment yield as a function of photon energy is obtained, mapping out the dissociative and predissociative electronic states. Branching ratios to various product channels, the translational energy distributions of the fragments, and bond dissociation energies are then determined at selected photon energies. The detailed picture of photodissociation dynamics is provided with the aid of ab initio calculations and a statistical model to interpret the observed data. Important reaction intermediates in combustion reactions have been studied: CCO, C2H5O, and linear Cn (n = 4--6).

  1. Mass-spectrometric study of ion clustering in alkali-metal hydroxide vapor: cluster-ion energy and structural characteristics

    International Nuclear Information System (INIS)

    Kudin, L.S.; Butman, M.F.; Krasnov, K.S.

    1986-01-01

    Various positive and negative ions have been recorded in the equilibrium vapors from alkali-metal hydroxides: M/sup +/-/, OH - , O - , MO - , MOH - , and X/sup +/-/ (MOH)/sub n/, where X = M/sup +/-/, OH - , n = 1-6. The equilibrium constants have been measured for X/sup +/-/(MOH)/sub n/ = x/sup +/-/ + nMOH(k), n = 1-3, and the enthalpies of reaction have been determined, from which the enthalpies of formation and dissociation energies of X/sup +/-/ (MOH)/sub n/ have been calculated. The relative stabilities of the ions in the series from Na to Cs are examined

  2. Cluster approach to intranuclear cascade for relativistic heavy ion colisions

    International Nuclear Information System (INIS)

    Kodama, T.; Duarte, S.B.; Chung, K.C.; Nazareth, R.A.M.S.

    1982-01-01

    A new approach to the intranuclear cascade model for relativistic heavy ion reaction is presented. The effect of nucleon conventration on the collision process is explicitly included. It is found that the contributions from the non-binary processes are far from being negligible. Such processes are shown to broaden the angular distribution of inclusive proton spectra for 20 Ne + 238 U head-on collisions. (Author) [pt

  3. Formation and metastable decomposition of unprotonated ammonia cluster ions upon femtosecond ionization

    International Nuclear Information System (INIS)

    Buzza, S.A.; Wei, S.; Purnell, J.; Castleman, A.W. Jr.

    1995-01-01

    The formation and metastable dissociation mechanism of unprotonated ammonia cluster ions, (NH 3 ) + n , produced by multiphoton ionization (MPI) at 624 nm and a nominal pulse width of 350 fs, are investigated through a reflectron time-of-flight (TOF) mass spectrometric technique. Detection of the unprotonated ions after femtosecond and nanosecond multiphoton ionization under various intensity conditions is explained. The role of the energy of the ionizing photons, and the observation of these ions after femtosecond MPI is examined. The formation of the unprotonated series is found to be a function of intensity in the case of ionization on the nanosecond time scale, but not so for the femtosecond time domain. The results can be explained in terms of ionization mechanisms and ionizing pulse durations. The findings of the present study suggest that the unprotonated ions are trapped behind the barrier to intracluster proton transfer and/or concomitant NH 2 loss. The studies of metastable decomposition also reveal that the unprotonated ammonia cluster ions dissociate in the field-free region of the TOF by losing an NH 2 radical rather than via the evaporative loss of NH 3 as occurs for protonated clusters. Additionally, isotopic investigations of the unimolecular decay reveal a strong dependence on the conditions of cluster formation. The cluster formation condition dependence of the unimolecular decay is further investigated by altering formation temperatures and observing the consequences reflected by changes in the spontaneous metastable decay rate constant. This is a unique example of a cluster system whose metastable dissociation does not obey an evaporative ensemble model

  4. 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)

  5. ION INJECTION AT QUASI-PARALLEL SHOCKS SEEN BY THE CLUSTER SPACECRAFT

    International Nuclear Information System (INIS)

    Johlander, A.; Vaivads, A.; Khotyaintsev, Yu. V.; Retinò, A.; Dandouras, I.

    2016-01-01

    Collisionless shocks in space plasma are known to be capable of accelerating ions to very high energies through diffusive shock acceleration (DSA). This process requires an injection of suprathermal ions, but the mechanisms producing such a suprathermal ion seed population are still not fully understood. We study acceleration of solar wind ions resulting from reflection off short large-amplitude magnetic structures (SLAMSs) in the quasi-parallel bow shock of Earth using in situ data from the four Cluster spacecraft. Nearly specularly reflected solar wind ions are observed just upstream of a SLAMS. The reflected ions are undergoing shock drift acceleration (SDA) and obtain energies higher than the solar wind energy upstream of the SLAMS. Our test particle simulations show that solar wind ions with lower energy are more likely to be reflected off the SLAMS, while high-energy ions pass through the SLAMS, which is consistent with the observations. The process of SDA at SLAMSs can provide an effective way of accelerating solar wind ions to suprathermal energies. Therefore, this could be a mechanism of ion injection into DSA in astrophysical plasmas

  6. Model of large volumetric capacitance in graphene supercapacitors based on ion clustering

    Science.gov (United States)

    Skinner, Brian; Fogler, M. M.; Shklovskii, B. I.

    2011-12-01

    Electric double-layer supercapacitors (SCs) are promising devices for high-power energy storage based on the reversible absorption of ions into porous conducting electrodes. Graphene is a particularly good candidate for the electrode material in SCs due to its high conductivity and large surface area. In this paper, we consider SC electrodes made from a stack of graphene sheets with randomly inserted spacer molecules. We show that the large volumetric capacitances C≳100F/cm3 observed experimentally can be understood as a result of collective intercalation of ions into the graphene stack and the accompanying nonlinear screening by graphene electrons that renormalizes the charge of the ion clusters.

  7. A model of large volumetric capacitance in graphene supercapacitors based on ion clustering

    Science.gov (United States)

    Skinner, Brian; Fogler, Michael; Shklovskii, Boris

    2012-02-01

    Electric double layer supercapacitors are promising devices for high-power energy storage based on the reversible absorption of ions into porous, conducting electrodes. Graphene is a particularly good candidate for the electrode material in supercapacitors due to its high conductivity and large surface area. In this paper we consider supercapacitor electrodes made from a stack of graphene sheets with randomly-inserted ``spacer" molecules. We show that the large volumetric capacitances C > 100 F/cm^3 observed experimentally can be understood as a result of collective intercalation of ions into the graphene stack and the accompanying nonlinear screening by graphene electrons that renormalizes the charge of the ion clusters.

  8. Site-specific fragmentation of polystyrene molecule using size-selected Ar gas cluster ion beam

    International Nuclear Information System (INIS)

    Moritani, Kousuke; Mukai, Gen; Hashinokuchi, Michihiro; Mochiji, Kozo

    2009-01-01

    The secondary ion mass spectrum (SIMS) of a polystyrene thin film was investigated using a size-selected Ar gas cluster ion beam (GCIB). The fragmentation in the SIM spectrum varied by kinetic energy per atom (E atom ); the E atom dependence of the secondary ion intensity of the fragment species of polystyrene can be essentially classified into three types based on the relationship between E atom and the dissociation energy of a specific bonding site in the molecule. These results indicate that adjusting E atom of size-selected GCIB may realize site-specific bond breaking within a molecule. (author)

  9. Summary of Industry-Academia Collaboration Projects on Cluster Ion Beam Process Technology

    International Nuclear Information System (INIS)

    Yamada, Isao; Toyoda, Noriaki; Matsuo, Jiro

    2008-01-01

    Processes employing clusters of ions comprised of a few hundred to many thousand atoms are now being developed into a new field of ion beam technology. Cluster-surface collisions produce important non-linear effects which are being applied to shallow junction formation, to etching and smoothing of semiconductors, metals, and dielectrics, to assisted formation of thin films with nano-scale accuracy, and to other surface modification applications. In 2000, a four year R and D project for development of industrial technology began in Japan under funding from the New Energy and Industrial Technology Development Organization (NEDO). Subjects of the projects are in areas of equipment development, semiconductor surface processing, high accuracy surface processing and high-quality film formation. In 2002, another major cluster ion beam project which emphasized nano-technology applications has started under a contract from the Ministry of Economy and Technology for Industry (METI). This METI project involved development related to size-selected cluster ion beam equipment and processes, and development of GCIB processes for very high rate etching and for zero damage etching of magnetic materials and compound semiconductor materials. This paper describes summery of the results.

  10. 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

  11. 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...

  12. Electron-ion collision rates in atomic clusters irradiated by femtosecond laser pulses

    International Nuclear Information System (INIS)

    Moll, M; Hilse, P; Schlanges, M; Bornath, Th; Krainov, V P

    2010-01-01

    In atomic clusters irradiated by femtosecond laser pulses, plasmas with high density and high temperature are created. The heating is mainly caused by inverse bremsstrahlung, i.e. determined by electron-ion collisions. In the description of the scattering of electrons on noble gas ions in such plasmas, it is important to account for the inner structure of the ions and the screening by the surrounding plasma medium which can be accomplished by using suitable model potentials. In the wide parameter range met in experiments, the Born approximation is not applicable. Instead, the electron-ion collision frequency is calculated on the basis of classical momentum transport cross sections. Results are presented for xenon, krypton and argon ions in different charge states. A comparison of these results to those for the scattering on Coulomb particles with the same charge shows an enhancement of the collision frequency. The Born approximation, however, leads to an overestimation.

  13. Determination of interstellar pickup ion distributions in the solar wind with SOHO and Cluster

    Directory of Open Access Journals (Sweden)

    E. Möbius

    1996-05-01

    Full Text Available Over the last 10 years, the experimental basis for the study of the local interstellar medium has been substantially enhanced by the direct detection of interstellar pickup ions and of interstellar neutral helium within the heliosphere. Pickup ions can be studied for a wide range of interstellar species. However, currently the accuracy of the method to determine the parameters of the interstellar medium, namely neutral density, temperature and relative velocity, is hampered by two problems: (1 In most cases the crucial ionization rates are not available from simultaneous measurements and (2 the transport of the pickup ions in the interplanetary medium substantially modifies the measured spatial distribution of the ions. In this study we will discuss how the enhanced capabilities of the instrumentation on SOHO and Cluster in combination with ongoing efforts to model the pickup ion distributions will lead to a significant improvement over the coming years.

  14. Relaxation effects in ionic mobility and cluster formation: negative ions in SF6 at high pressures

    International Nuclear Information System (INIS)

    Juarez, A M; De Urquijo, J; Hinojosa, G; Hernandez-Avila, J L; Basurto, E

    2010-01-01

    The relaxation effects of the ionic mobility and the formation of negative-ion clusters in SF 6 are studied in this work. For this purpose, we have measured the mobility of negative ions in SF 6 over the pressure range 100-800 Torr at a fixed value of density-normalized electric field, E/N, of 20 Td (1 Townsend = 10 -17 V cm 2 ). The data obtained show a clear dependence of the negative-ion drift velocity on drift distance. It is observed that the drift velocity (mobility) reaches a steady-state value only for drift distances above 2 cm, over the studied pressure range. In addition to this, we have observed that the ionic mobility depends strongly on the gas pressure. An explanation of this dependence of the ionic mobility on gas pressure is given in terms of a negative-ion clustering formation process. It was found that the assumption of a linear dependence of the cluster ion mass on pressure provides a satisfactory explanation for the observed mobilities.

  15. From molecular clusters to nanoparticles: second-generation ion-mediated nucleation model

    Directory of Open Access Journals (Sweden)

    F. Yu

    2006-01-01

    Full Text Available Ions, which are generated in the atmosphere by galactic cosmic rays and other ionization sources, may play an important role in the formation of atmospheric aerosols. In the paper, a new second-generation ion-mediated nucleation (IMN model is presented. The new model explicitly treats the evaporation of neutral and charged clusters and it describes the evolution of the size spectra and composition of both charged and neutral clusters/particles ranging from small clusters of few molecules to large particles of several micrometers in diameter. Schemes used to calculate the evaporation coefficients for small neutral and charged clusters are consistent with the experimental data within the uncertainty range. The present IMN model, which is size-, composition-, and type-resolved, is a powerful tool for investigating the dominant mechanisms and key parameters controlling the formation and subsequent growth of nanoparticles in the atmosphere. This model can be used to analyze simultaneous measurements of the ion-mobility spectra and particle size distributions, which became available only recently. General features of the spectra for ions smaller than the critical size, size-dependent fractions of charged nanoparticles, and asymmetrical charging of freshly nucleated particles predicted by the new IMN model are consistent with recent measurements. Results obtained using the second generation IMN model, in which the most recent thermodynamic data for neutral and charged H2SO4-H2O clusters were used, suggest that ion-mediated nucleation of H2SO4-H2O can lead to a significant production of new particles in the lower atmosphere (including the boundary layer under favorable conditions. It has been shown that freshly nucleated particles of few nanometers in size can grow by the condensation of low volatile organic compounds to the size of cloud condensation nuclei. In such cases, the chemical composition of nucleated particles larger than ~10 nm is dominated

  16. Ion-streaming induced order transition in three-dimensional dust clusters

    International Nuclear Information System (INIS)

    Ludwig, Patrick; Kählert, Hanno; Bonitz, Michael

    2012-01-01

    Dust dynamics simulations utilizing a dynamical screening approach are performed to study the effect of ion-streaming on the self-organized structures in a three-dimensional spherically confined complex (dusty) plasma. Varying the Mach number M, the ratio of ion drift velocity to the sound velocity, the simulations reproduce the experimentally observed cluster configurations in the two limiting cases: at M = 0 strongly correlated crystalline structures consisting of nested spherical shells (Yukawa balls) and, for M ⩾ 1, flow-aligned dust chains, respectively. In addition, our simulations reveal a discontinuous transition between these two limits. It is found that already a moderate ion drift velocity (M ≈ 0.1 for the plasma conditions considered here) destabilizes the highly ordered Yukawa balls and initiates an abrupt melting transition. The critical value of M is found to be independent of the cluster size. (paper)

  17. 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.

  18. Application of Titanium Compounds to Reduce Fluoride Ion in Water Resources with High Fluoride Ion Contents

    Directory of Open Access Journals (Sweden)

    Fariborz Riahi

    2005-06-01

    Full Text Available The present work describes studies on the sorption of fluoride ions from water by titanium compounds used in water treatment to reduce fluoride content in water resources. There are different methods of reducing fluoride ion in water, each associated with specific problems such as secondary contamination, environmental contamination, high costs, or the need for primary and secondary treatment. In this study, application of titanium sulfate and Metatitanic acid produced from titanium ore concentrate (ileminite is investigated in the removal of fluoride ion and the possibility of complete purification of fluorine containing wastewater is examined to determine the optimal conditions. Metatitanic acid has a great sorption property for fluoride ion. Also titanium sulfate is a suitable and more effective material for this purpose. Efficiency of this material in reducing fluoride ion content is 99.9% and it is possible to refresh sorbet material for reuse without problems arising from Ti+4 ion contamination.

  19. Experimental study of the dissociation of 100-600 KeV hydrogen cluster ions in an argon gas target

    International Nuclear Information System (INIS)

    Chevallier, M.; Clouvas, A.; Frischkorn, H.J.; Gaillard, M.J.; Poizat, J.C.; Remillieux, J.

    1985-09-01

    We have studied the break-up of accelerated hydrogen cluster ions passing through an argon gas target. The absolute dissociation cross section has been measured for a wide variety of H n + (odd masses only) cluster ions, with n between 5 and 23 and with projectile velocities ranging from 1.5 to 5 x 10 8 cm/s. We discuss the dissociation processes and the dependence of their cross-sections upon the cluster mass and velocity

  20. Molecular dynamic simulation of interaction of low-energy Ar and Xe ions with copper clusters at graphite surface

    International Nuclear Information System (INIS)

    Kornich, G.V.; Lozovskaya, L.I.; Betts, G.; Zaporozhchenko, V.I.; Faupel, F.

    2005-01-01

    One conducted molecular and dynamic simulation of sputtering of isolated clusters consisting of 13, 27 and 195 Cu atoms from the (0001) graphite surface by 200 eV energy Ar and Xe ions. It is shown that the factors of reflection of Ar and Xe ions from copper clusters differ from one another insignificantly, though the energy of the reflected Xe ions is essentially lower than that of Ar ions. The values of the factor of cluster sputtering by Xe ions are higher in contrast to sputtering by Ar ions. One identified two mechanisms of cluster sputtering resulting in the maximum of sputtering intensity at the polar angles near the normal one, and in periodicity of maximums within the azimuth distributions of sputtering intensity with 60 deg period [ru

  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. 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

  3. 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

  4. Charge-sign-clustering observed in high-multiplicity, high-energy heavy-ion collisions

    International Nuclear Information System (INIS)

    Takahashi, Y.; Gregory, J.C.; Hayashi, T.

    1989-01-01

    Charge-sign distribution in 200 GeV/amu heavy-ion collisions is studied with the Magnetic-Interferometric-Emulsion-Chamber (MAGIC) for central collision events in 16 O + Pb and 32 S + Pb interactions. Charge-sign clustering is observed in most of the fully-analyzed events. A statistical 'run-test' is performed for each measured event, which shows significant deviation from a Gaussian distribution (0,1) expected for random-charge distribution. Candidates of charge clusters have 5 - 10 multiplicity of like-sign particles, and are often accompanied by opposite-sign clusters. Observed clustering of identical charges is more significant in the fragmentation region than in the central region. Two-particle Bose-Einstein interference and other effects are discussed for the run-test examination. (author)

  5. 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.

  6. The onset of ion solvation by ab initio calculations: Comparison of water and methanol

    Czech Academy of Sciences Publication Activity Database

    Pluhařová, Eva; Jungwirth, Pavel

    2008-01-01

    Roč. 73, 6/7 (2008), s. 733-744 ISSN 0010-0765 R&D Projects: GA MŠk LC512; GA ČR GA203/07/1006 Institutional research plan: CEZ:AV0Z40550506 Keywords : ions * water cluster * methanol * ab initio calculations Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 0.784, year: 2008

  7. 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

  8. Ion-neutral Clustering of Bile Acids in Electrospray Ionization Across UPLC Flow Regimes

    Science.gov (United States)

    Brophy, Patrick; Broeckling, Corey D.; Murphy, James; Prenni, Jessica E.

    2018-02-01

    Bile acid authentic standards were used as model compounds to quantitatively evaluate complex in-source phenomenon on a UPLC-ESI-TOF-MS operated in the negative mode. Three different diameter columns and a ceramic-based microfluidic separation device were utilized, allowing for detailed descriptions of bile acid behavior across a wide range of flow regimes and instantaneous concentrations. A custom processing algorithm based on correlation analysis was developed to group together all ion signals arising from a single compound; these grouped signals produce verified compound spectra for each bile acid at each on-column mass loading. Significant adduction was observed for all bile acids investigated under all flow regimes and across a wide range of bile acid concentrations. The distribution of bile acid containing clusters was found to depend on the specific bile acid species, solvent flow rate, and bile acid concentration. Relative abundancies of each cluster changed non-linearly with concentration. It was found that summing all MS level (low collisional energy) ions and ion-neutral adducts arising from a single compound improves linearity across the concentration range (0.125-5 ng on column) and increases the sensitivity of MS level quantification. The behavior of each cluster roughly follows simple equilibrium processes consistent with our understanding of electrospray ionization mechanisms and ion transport processes occurring in atmospheric pressure interfaces. [Figure not available: see fulltext.

  9. Generation of CsI cluster ions for mass calibration in matrix-assisted laser desorption/ionization mass spectrometry

    NARCIS (Netherlands)

    Lou, X.; Dongen, van J.L.J.; Meijer, E.W.

    2010-01-01

    A simple method was developed for the generation of cesium iodide (CsI) cluster ions up to m/z over 20,000 in matrix-assisted laser desorption/ionization mass spectrometry (MALDI MS). Calibration ions in both positive and negative ion modes can readily be generated from a single MALDI spot of CsI(3)

  10. Ion Chromatographic Analyses of Sea Waters, Brines and Related Samples

    OpenAIRE

    Nataša Gros

    2013-01-01

    This review focuses on the ion chromatographic methods for the analyses of natural waters with high ionic strength. At the beginning a natural diversity in ionic composition of waters is highlighted and terminology clarified. In continuation a brief overview of other review articles of potential interest is given. A review of ion chromatographic methods is organized in four sections. The first section comprises articles focused on the determination of ionic composition of water samples as com...

  11. Bi-Directional Ion Emission from Massive Gold Cluster Impacts on Nanometric Carbon Foils

    OpenAIRE

    DeBord, J. Daniel; Della-Negra, Serge; Fernandez-Lima, Francisco A.; Verkhoturov, Stanislav V.; Schweikert, Emile A.

    2012-01-01

    Carbon cluster emission from thin carbon foils (5–40 nm) impacted by individual Aun+q cluster projectiles (95–125 qkeV, n/q = 3–200) reveals features regarding the energy deposition, projectile range, and projectile fate in matter as a function of the projectile characteristics. For the first time, the secondary ion emission from thin foils has been monitored simultaneously in both forward and backward emission directions. The projectile range and depth of emission were examined as a function...

  12. Metal cluster cation reactions: Carbon monoxide association to Cu + n ions

    Science.gov (United States)

    Leuchtner, R. E.; Harms, A. C.; Castleman, A. W., Jr.

    1990-06-01

    Copper cluster cations (Cu+n,n=1-14) were produced in a laser vaporization/flow tube apparatus and equilibrated to room temperature. The association rate constants of carbon monoxide onto these ions were measured; low-pressure, termolecular behavior was observed for the smaller species while for clusters greater than Cu+7, the longer lifetimes due to the increased number of degrees of freedom leads to pressure independence (>0.3 Torr) of the effective bimolecular rates. Unimolecular decay theory (RRKM) is used to explain the overall trend and when intrinsic surface site reactivity is taken into account, excellent agreement with measured reactivity is obtained.

  13. 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.)

  14. Poster 29. Modelling of ion exchange processes in ultrapure water

    International Nuclear Information System (INIS)

    Berg, A.; Torstenfelt, B.; Fejes, P.; Foutch, G.L.

    1992-01-01

    The ion exchange process of the Reactor Water Clean-up (RWCU) system has been studied to better use the maximum possible exchange capacity of the ion exchange resin. Laboratory data have been correlated with computer simulations of the ion exchange process. Data were correlated using a mixed-bed ion exchange model for ultralow ionic concentrations developed at Oklahoma State University. Experimental results of the ion exchange column operation in the concentration range of 10 -3 M boric acid is compared with the simulated performance predicted by the computer model. The model is found to agree reasonably well with the data. (author)

  15. [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.

  16. DETERMINATION OF STRONTIUM IONS IN WATERS WITH A HIGH CONTENT OF SODIUM IONS

    Directory of Open Access Journals (Sweden)

    Tatiana Mitina

    2015-06-01

    Full Text Available This paper reports on the influence of sodium ions on experimental determination of strontium ions concentration in waters with a high content of sodium ions by using emission flame photometry and atomic absorption spectroscopy. For the method of emission flame photometry it was shown that at a wavelength of 460.7 nm (spectral emission line of strontium the emission is linearly dependent on the concentration of sodium ions. The greatest impact of high concentrations of sodium ions on the result of determination the strontium ions concentration has been registered at low levels of strontium. The influence of nitric acid on the results is also discussed. In the case of using atomic absorption spectroscopy method no influence of sodium ions and nitric acid on the results of determination the strontium ions concentration was revealed. The metrological characteristics of both methods are evaluated.

  17. 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.

  18. Are clusters important in understanding the mechanisms in atmospheric pressure ionization? Part 1: Reagent ion generation and chemical control of ion populations.

    Science.gov (United States)

    Klee, Sonja; Derpmann, Valerie; Wißdorf, Walter; Klopotowski, Sebastian; Kersten, Hendrik; Brockmann, Klaus J; Benter, Thorsten; Albrecht, Sascha; Bruins, Andries P; Dousty, Faezeh; Kauppila, Tiina J; Kostiainen, Risto; O'Brien, Rob; Robb, Damon B; Syage, Jack A

    2014-08-01

    It is well documented since the early days of the development of atmospheric pressure ionization methods, which operate in the gas phase, that cluster ions are ubiquitous. This holds true for atmospheric pressure chemical ionization, as well as for more recent techniques, such as atmospheric pressure photoionization, direct analysis in real time, and many more. In fact, it is well established that cluster ions are the primary carriers of the net charge generated. Nevertheless, cluster ion chemistry has only been sporadically included in the numerous proposed ionization mechanisms leading to charged target analytes, which are often protonated molecules. This paper series, consisting of two parts, attempts to highlight the role of cluster ion chemistry with regard to the generation of analyte ions. In addition, the impact of the changing reaction matrix and the non-thermal collisions of ions en route from the atmospheric pressure ion source to the high vacuum analyzer region are discussed. This work addresses such issues as extent of protonation versus deuteration, the extent of analyte fragmentation, as well as highly variable ionization efficiencies, among others. In Part 1, the nature of the reagent ion generation is examined, as well as the extent of thermodynamic versus kinetic control of the resulting ion population entering the analyzer region.

  19. Ag clustering investigation in laser irradiated ion-exchanged glasses by optical and vibrational spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Trave, E., E-mail: enrico.trave@unive.it [Department of Molecular Sciences and Nanosystems, Ca' Foscari University of Venezia, Dorsoduro 2137, I-30123 Venezia (Italy); Cattaruzza, E.; Gonella, F.; Calvelli, P. [Department of Molecular Sciences and Nanosystems, Ca' Foscari University of Venezia, Dorsoduro 2137, I-30123 Venezia (Italy); Quaranta, A. [Department of Materials Engineering and Industrial Technologies, University of Trento, via Mesiano 77, I-38050 Povo (Italy); Rahman, A.; Mariotto, G. [Department of Computer Science, University of Verona, Strada le Grazie 15, 37134 Verona (Italy)

    2012-09-15

    Highlights: Black-Right-Pointing-Pointer We modify the properties of Ag{sup +} exchanged glasses by thermal and laser treatment. Black-Right-Pointing-Pointer The induced microstructural changes are analyzed by optical and Raman spectroscopy. Black-Right-Pointing-Pointer Ag-based species in the glass show a peculiar PL activity in the UV-Vis range. Black-Right-Pointing-Pointer Raman and OA analysis allow for determining the Ag cluster size evolution. Black-Right-Pointing-Pointer Laser processing leads to different cluster formation and fragmentation mechanisms. - Abstract: Ion exchange process is widely used to dope silicate glass layers with silver for several applications, ranging from light waveguide to nanostructured composite glass fabrication. The silver-doped structure and its physical properties depend on the preparation parameters as well as on subsequent treatments. In particular, laser irradiation of the ion exchanged glasses has been demonstrated to be an effective tool to control cluster size and size distribution. Nevertheless, a complete comprehension of the basic phenomena and a systematic characterization of these systems are still lacking. In this paper, an extended optical characterization is presented for soda-lime glass slides, doped with silver by Ag{sup +}-Na{sup +} ion exchange, thermally treated and irradiated with a Nd:YAG laser beam at different wavelengths, and for different energy density. The samples were characterized by various spectroscopic techniques, namely, optical absorption, photoluminescence and micro-Raman analysis. The availability of all these characterization techniques allowed pointing out a suitable scenario for the Ag clustering evolution as a function of the ion exchange, annealing and laser irradiation parameters.

  20. Bi-Directional Ion Emission from Massive Gold Cluster Impacts on Nanometric Carbon Foils.

    Science.gov (United States)

    Debord, J Daniel; Della-Negra, Serge; Fernandez-Lima, Francisco A; Verkhoturov, Stanislav V; Schweikert, Emile A

    2012-04-12

    Carbon cluster emission from thin carbon foils (5-40 nm) impacted by individual Au(n) (+q) cluster projectiles (95-125 qkeV, n/q = 3-200) reveals features regarding the energy deposition, projectile range, and projectile fate in matter as a function of the projectile characteristics. For the first time, the secondary ion emission from thin foils has been monitored simultaneously in both forward and backward emission directions. The projectile range and depth of emission were examined as a function of projectile size, energy, and target thickness. A key finding is that the massive cluster impact develops very differently from that of a small polyatomic projectile. The range of the 125 qkeV Au(100q) (+q) (q ≈ 4) projectile is estimated to be 20 nm (well beyond the range of an equal velocity Au(+)) and projectile disintegration occurs at the exit of even a 5 nm thick foil.

  1. Polar cap ion beams during periods of northward IMF: Cluster statistical results

    Directory of Open Access Journals (Sweden)

    R. Maggiolo

    2011-05-01

    Full Text Available Above the polar caps and during prolonged periods of northward IMF, the Cluster satellites detect upward accelerated ion beams with energies up to a few keV. They are associated with converging electric field structures indicating that the acceleration is caused by a quasi-static field-aligned electric field that can extend to altitudes higher than 7 RE (Maggiolo et al., 2006; Teste et al., 2007. Using the AMDA science analysis service provided by the Centre de Données de la Physique des Plasmas, we have been able to extract about 200 events of accelerated upgoing ion beams above the polar caps from the Cluster database. Most of these observations are taken at altitudes lower than 7 RE and in the Northern Hemisphere. We investigate the statistical properties of these ion beams. We analyze their geometry, the properties of the plasma populations and of the electric field inside and around the beams, as well as their dependence on solar wind and IMF conditions. We show that ~40 % of the ion beams are collocated with a relatively hot and isotropic plasma population. The density and temperature of the isotropic population are highly variable but suggest that this plasma originates from the plasma sheet. The ion beam properties do not change significantly when the isotropic, hot background population is present. Furthermore, during one single polar cap crossing by Cluster it is possible to detect upgoing ion beams both with and without an accompanying isotropic component. The analysis of the variation of the IMF BZ component prior to the detection of the beams indicates that the delay between a northward/southward turning of IMF and the appearance/disappearance of the beams is respectively ~2 h and 20 min. The observed electrodynamic characteristics of high altitude polar cap ion beams suggest that they are closely connected to polar cap auroral arcs. We discuss the implications of these Cluster observations above the polar cap on the magnetospheric

  2. Fluorescent sensing and determination of mercury (II) ions in water ...

    African Journals Online (AJOL)

    In this study we report on a fluorescent sensing probe based on a naphthyl azo dye modified dibenzo-18-crown-6-ether (DB18C6) for the detection and determination of mercury (II) ions in water. The probe showed high sensitivity and selectivity towards the mercury (II) ion among various alkali, alkaline earth, and transition ...

  3. Determination of Carboxylic Acids and Water-soluble Inorganic Ions ...

    African Journals Online (AJOL)

    Atmospheric aerosol samples of PM2.5 and PM10 were collected in April–May 2011 from a rural site in Tanzania and analyzed for water-soluble inorganic ions and low molecular weight carboxylic acids using ion chromatography. PM2.5 and PM10 low-volume samplers with quartz fibre filters were deployed and aerosol ...

  4. Determination of Carboxylic Acids and Water-soluble Inorganic Ions ...

    African Journals Online (AJOL)

    NICO

    radiation balance.4,5 Major water-soluble inorganic ions are associated with atmospheric ... molecular weight carboxylic acids in aerosol samples collected from a rural ... include biomass burning, agriculture, livestock and soil dust. Tropical ...

  5. Properties of clusters in the gas phase: V. Complexes of neutral molecules onto negative ions

    International Nuclear Information System (INIS)

    Keesee, R.G.; Lee, N.; Castleman, A.W. Jr.

    1980-01-01

    Ion--molecules association reactions of the form A - (B)/sub n1/-+B=A - (B)/sub n/ were studied over a range of temperatures in the gas phase using high pressure mass spectrometry. Enthalpy and entropy changes were determined for the stepwise clustering reactions of (1) sulfur dioxide onto Cl - , I - , and NO 2 - with n ranging from one to three or four, and onto SO 2 - and SO 3 - with n equal to one; and (2) carbon dioxide onto Cl - , I - , NO 2 - , CO 3 - , and SO 3 - with n equal to one. From these data and earlier hydration results, the order of the magnitude of the enthalpy changes on the association of the first neutral for a series of negative ions was found to parallel the gas-phase basicity of those anions. For any given ion, the relative order of the addition enthalpies among the neutrals was found to be dependent on the polarizabilities of the neutrals and on the covalency in the ion-neutral bond. Dispersion of charge via covalent bonding was found to affect significantly the succeeding clustering steps

  6. Field Observation of the Green Ocean Amazon. Neutral Cluster Air Ion Spectrometer (NAIS) Final Campaign Summary

    Energy Technology Data Exchange (ETDEWEB)

    Petaja, T. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Backman, J. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Manninen, H. E. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Wimmer, D. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

    2016-03-01

    The neutral cluster and air ion spectrometer (NAIS) was deployed to the T3 site for Intensive Operations Periods 1 and 2 (IOP1 and IOP2). The NAIS is an instrument that measures aerosol particle and ion number size distributions in the mobility diameter range of 0.8 to 42 nm, corresponding to electrical mobility range between 3.2 and 0.0013 cm2 V-1 s-1. New particle formation (NPF) events were detected using the NAIS at the T3 field site during IOP1 and IOP2. Secondary NPF is a globally important source of aerosol number. To fully explain atmospheric NPF and subsequent growth, we need to directly measure the initial steps of the formation processes in different environments, including rain forest. Particle formation characteristics, such as formation and growth rates, were used as indicators of the relevant processes and participating compounds in the initial formation. In a case of parallel ion and neutral cluster measurements, we estimated the relative contribution of ion-induced and neutral nucleation to the total particle formation.

  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. 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

  9. Probing potential Li-ion battery electrolyte through first principles simulation of atomic clusters

    Science.gov (United States)

    Kushwaha, Anoop Kumar; Sahoo, Mihir Ranjan; Nayak, Saroj

    2018-04-01

    Li-ion battery has wide area of application starting from low power consumer electronics to high power electric vehicles. However, their large scale application in electric vehicles requires further improvement due to their low specific power density which is an essential parameter and is closely related to the working potential windows of the battery system. Several studies have found that these parameters can be taken care of by considering different cathode/anode materials and electrolytes. Recently, a unique approach has been reported on the basis of cluster size in which the use of Li3 cluster has been suggested as a potential component of the battery electrode material. The cluster based approach significantly enhances the working electrode potential up to 0.6V in the acetonitrile solvent. In the present work, using ab-initio quantum chemical calculation and the dielectric continuum model, we have investigated various dielectric solvent medium for the suitable electrolyte for the potential component Li3 cluster. This study suggests that high dielectric electrolytic solvent (ethylene carbonate and propylene carbonate) could be better for lithium cluster due to improvement in the total electrode potential in comparison to the other dielectric solvent.

  10. Novel radial vanadium pentoxide nanobelt clusters for Li-ion batteries

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Yanping; Zhong, Wenwu [Department of Physics and Electronic Engineering, Taizhou University, Taizhou, Zhejiang 318000 (China); Du, Yinxiao, E-mail: duyinxiao@zzia.edu.cn [Department of Mathematics and Physics, Zhengzhou Institute of Aeronautical Industry Management, Zhengzhou 450015 (China); Yuan, Q.X. [Department of Mathematics and Physics, Zhengzhou Institute of Aeronautical Industry Management, Zhengzhou 450015 (China); Wang, Xu [School of Microelectronics, Key Laboratory of Wide Band-Gap Semiconductor Materials and Devices, Xidian University, Xi' an 710071 (China); Jia, Renxu, E-mail: rxjia@mail.xidian.edu.cn [School of Microelectronics, Key Laboratory of Wide Band-Gap Semiconductor Materials and Devices, Xidian University, Xi' an 710071 (China)

    2015-06-05

    Highlights: • Radial V{sub 2}O{sub 5} nanobelt clusters were synthesized by a novel hydrothermal process. • The V{sub 2}O{sub 5} clusters are single crystallites with [0 1 0] growth direction. • Specific discharge capacity of V{sub 2}O{sub 5} is 134 mA h/g coupled with good cycle stability. - Abstract: This paper reports the synthesis, characterization and Li-ion intercalation properties of moundlily-like radial vanadium pentoxide (V{sub 2}O{sub 5}) nanobelt clusters. The V{sub 2}O{sub 5} nanobelt clusters was successfully synthesized by a novel soft template assisted hydrothermal process followed by thermal annealing. The as-prepared products were characterized by X-ray diffraction, thermogravimetric analysis, FT-IR spectrometry, scanning electron microscopy and high resolution transmission electron microscopy. The obtained V{sub 2}O{sub 5} possesses a single-crystalline structure with a preferred orientation along the [0 1 0] crystal plane. Electrochemical analysis shows that the specific discharge capacity of the V{sub 2}O{sub 5} nanobelt clusters reaches 134 mA h/g at a current density of 2 A/g coupled with good cycle stability.

  11. Note: Recombination of H+ and OH− ions along water wires

    International Nuclear Information System (INIS)

    Lee, Song Hi; Rasaiah, Jayendran C.

    2013-01-01

    Transport and recombination of hydrogen and hydroxide ions along a hydrogen-bonded water wire are studied by molecular dynamics simulation using a dissociating model for water. The results are compared with a recent CP-MD study of neutralization in bulk water [A. Hassanali, M. K. Prakrash, H. Eshet, and M. Parrinello, Proc. Natl. Acad. Sci. U.S.A. 108, 20410 (2011)]. The translocation of H + and OH − along the wire is faster than in the bulk water, followed by compression of the water wire when two water molecules separate the transported ions. Neutralization occurs with the concerted transfer of three protons as in the bulk water, followed by energy dissipation along the water chain

  12. 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.)

  13. A biosystem for removal of metal ions from water

    Energy Technology Data Exchange (ETDEWEB)

    Kilbane, J.J. II.

    1990-01-01

    The presence of heavy metal ions in ground and surface waters constitutes a potential health risk and is an environmental concern. Moreover, processes for the recovery of valuable metal ions are of interest. Bioaccumulation or biosorption is not only a factor in assessing the environmental risk posed by metal ions; it can also be used as a means of decontamination. A biological system for the removal and recovery of metal ions from contaminated water is reported here. Exopolysaccharide-producing microorganisms, including a methanotrophic culture, are demonstrated to have superior metal binding ability, compared with other microbial cultures. This paper describes a biosorption process in which dried biomass obtained from exopolysaccharide-producing microorganisms is encapsulated in porous plastic beads and is used for metal ion binding and recovery. 22 refs., 13 figs.

  14. Theoretical modeling of magnesium ion imprints in the Raman scattering of water.

    Science.gov (United States)

    Kapitán, Josef; Dracínský, Martin; Kaminský, Jakub; Benda, Ladislav; Bour, Petr

    2010-03-18

    Hydration envelopes of metallic ions significantly influence their chemical properties and biological functioning. Previous computational studies, nuclear magnetic resonance (NMR), and vibrational spectra indicated a strong affinity of the Mg(2+) cation to water. We find it interesting that, although monatomic ions do not vibrate themselves, they cause notable changes in the water Raman signal. Therefore, in this study, we used a combination of Raman spectroscopy and computer modeling to analyze the magnesium hydration shell and origin of the signal. In the measured spectra of several salts (LiCl, NaCl, KCl, MgCl(2), CaCl(2), MgBr(2), and MgI(2) water solutions), only the spectroscopic imprint of the hydrated Mg(2+) cation could clearly be identified as an exceptionally distinct peak at approximately 355 cm(-1). The assignment of this band to the Mg-O stretching motion could be confirmed on the basis of several models involving quantum chemical computations on metal/water clusters. Minor Raman spectral features could also be explained. Ab initio and Fourier transform (FT) techniques coupled with the Car-Parrinello molecular dynamics were adapted to provide the spectra from dynamical trajectories. The results suggest that even in concentrated solutions magnesium preferentially forms a [Mg(H(2)O)(6)](2+) complex of a nearly octahedral symmetry; nevertheless, the Raman signal is primarily associated with the relatively strong metal-H(2)O bond. Partially covalent character of the Mg-O bond was confirmed by a natural bond orbital analysis. Computations on hydrated chlorine anion did not provide a specific signal. The FT techniques gave good spectral profiles in the high-frequency region, whereas the lowest-wavenumber vibrations were better reproduced by the cluster models. Both dynamical and cluster computational models provided a useful link between spectral shapes and specific ion-water interactions.

  15. Transferability of polarizable models for ion-water electrostatic interaction

    International Nuclear Information System (INIS)

    Masia, Marco

    2009-01-01

    Studies of ion-water systems at condensed phase and at interfaces have pointed out that molecular and ionic polarization plays an important role for many phenomena ranging from hydrogen bond dynamics to water interfaces' structure. Classical and ab initio Molecular Dynamics simulations reveal that induced dipole moments at interfaces (e.g. air-water and water-protein) are usually high, hinting that polarizable models to be implemented in classical force fields should be very accurate in reproducing the electrostatic properties of the system. In this paper the electrostatic properties of three classical polarizable models for ion-water interaction are compared with ab initio results both at gas and condensed phase. For Li + - water and Cl - -water dimers the reproducibility of total dipole moments obtained with high level quantum chemical calculations is studied; for the same ions in liquid water, Car-Parrinello Molecular Dynamics simulations are used to compute the time evolution of ionic and molecular dipole moments, which are compared with the classical models. The PD2-H2O model developed by the author and coworkers [Masia et al. J. Chem. Phys. 2004, 121, 7362] together with the gaussian intermolecular damping for ion-water interaction [Masia et al. J. Chem. Phys. 2005, 123, 164505] showed to be the fittest in reproducing the ab initio results from gas to condensed phase, allowing for force field transferability.

  16. 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)

  17. Ion Chromatographic Analyses of Sea Waters, Brines and Related Samples

    Directory of Open Access Journals (Sweden)

    Nataša Gros

    2013-06-01

    Full Text Available This review focuses on the ion chromatographic methods for the analyses of natural waters with high ionic strength. At the beginning a natural diversity in ionic composition of waters is highlighted and terminology clarified. In continuation a brief overview of other review articles of potential interest is given. A review of ion chromatographic methods is organized in four sections. The first section comprises articles focused on the determination of ionic composition of water samples as completely as possible. The sections—Selected Anions, Selected Cations and Metals—follow. The most essential experimental conditions used in different methods are summarized in tables for a rapid comparison. Techniques encountered in the reviewed articles comprise: direct determinations of ions in untreated samples with ion- or ion-exclusion chromatography, or electrostatic ion chromatography; matrix elimination with column-switching; pre-concentration with a chelation ion chromatography and purge-and-trap pre-concentration. Different detection methods were used: non-suppressed conductometric or suppressed conductometric, direct spectrometric or spectrometric after a post-column derivetization, and inductively coupled plasma in combination with optical emission or mass spectrometry.

  18. 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

  19. Concomitant formation of different nature clusters and hardening in reactor pressure vessel steels irradiated by heavy ions

    International Nuclear Information System (INIS)

    Fujii, K.; Fukuya, K.; Hojo, T.

    2013-01-01

    Specimens of A533B steels containing 0.04, 0.09 and 0.21 wt%Cu were irradiated at 290 °C to 3 dpa with 3 MeV Fe ions and subjected to atom probe analyses, transmission electron microscopy observations and hardness measurements. The atom probe analysis results showed that two types of solute clusters were formed: Cu-enriched clusters containing Mn, Ni and Si atoms as irradiation-enhanced solute atom clusters and Mn/Ni/Si-enriched clusters as irradiation-induced solute atom clusters. Both cluster types occurred in the highest Cu-content steel and the ratio of Mn/Ni/Si-enriched clusters to Cu-enriched clusters increased with irradiation doses. It was confirmed that the cluster formation was a key factor in the microstructure evolution until the high dose irradiation was reached even in the low Cu content steels though the dislocation loops with much lower density than that of the clusters were observed as matrix damage. The difference in the hardening efficiency due to the difference in the nature of the clusters was small. The irradiation-induced clustering of undersized Si atoms suggested that a clustering driving force other than vacancy-driven diffusion, probably an interstitial mechanism, may become important at higher dose rates

  20. Concomitant formation of different nature clusters and hardening in reactor pressure vessel steels irradiated by heavy ions

    Energy Technology Data Exchange (ETDEWEB)

    Fujii, K., E-mail: fujiik@inss.co.jp [Institute of Nuclear Safety System, Inc., Mihama 919-1205 (Japan); Fukuya, K. [Institute of Nuclear Safety System, Inc., Mihama 919-1205 (Japan); Hojo, T. [Japan Nuclear Energy Safety Organization, Toranomon, Minato-ku, Tokyo 105-0001 (Japan)

    2013-11-15

    Specimens of A533B steels containing 0.04, 0.09 and 0.21 wt%Cu were irradiated at 290 °C to 3 dpa with 3 MeV Fe ions and subjected to atom probe analyses, transmission electron microscopy observations and hardness measurements. The atom probe analysis results showed that two types of solute clusters were formed: Cu-enriched clusters containing Mn, Ni and Si atoms as irradiation-enhanced solute atom clusters and Mn/Ni/Si-enriched clusters as irradiation-induced solute atom clusters. Both cluster types occurred in the highest Cu-content steel and the ratio of Mn/Ni/Si-enriched clusters to Cu-enriched clusters increased with irradiation doses. It was confirmed that the cluster formation was a key factor in the microstructure evolution until the high dose irradiation was reached even in the low Cu content steels though the dislocation loops with much lower density than that of the clusters were observed as matrix damage. The difference in the hardening efficiency due to the difference in the nature of the clusters was small. The irradiation-induced clustering of undersized Si atoms suggested that a clustering driving force other than vacancy-driven diffusion, probably an interstitial mechanism, may become important at higher dose rates.

  1. Evaluation of secondary ion yield enhancement from polymer material by using TOF-SIMS equipped with a gold cluster ion source

    Energy Technology Data Exchange (ETDEWEB)

    Aimoto, K. [Department of Applied Physics, Faculty of Engineering, Seikei University, 3-3-1 Kichijioji-Kitamachi, Musashino-shi, Tokyo 180-8633 (Japan)]. E-mail: dm053502@cc.seikei.ac.jp; Aoyagi, S. [Department of Regional Development, Faculty of Life and Environmental Science, Shimane University, 1060 Nishikawatsu-cho, Matsue-shi, Shimane 690-8504 (Japan); Kato, N. [Department of Applied Physics, Faculty of Engineering, Seikei University, 3-3-1 Kichijioji-Kitamachi, Musashino-shi, Tokyo 180-8633 (Japan); Iida, N. [ULVAC-PHI, Inc., 370 Enzo, Chigasaki, Kanagawa 253-0084 (Japan); Yamamoto, A. [ULVAC-PHI, Inc., 370 Enzo, Chigasaki, Kanagawa 253-0084 (Japan); Kudo, M. [Department of Applied Physics, Faculty of Engineering, Seikei University, 3-3-1 Kichijioji-Kitamachi, Musashino-shi, Tokyo 180-8633 (Japan)

    2006-07-30

    We investigated the enhancement of the secondary ion intensity in the TOF-SIMS spectra obtained by Au{sup +} and Au{sub 3} {sup +} bombardment in comparison with Ga{sup +} excitation using polymer samples with different molecular weight distributions. Since the polymer samples used in this experiment have a wide molecular weight distribution, the advantages of the gold cluster primary ion source over monoatomic ion could accurately be evaluated. It was observed that the degree of fragmentation decreased by the usage of cluster primary ion beam compared with monoatomic ion beam, which was observed as a shift of the intensity distribution in the spectra. It was also found out that the mass effect of Au{sup +} and Ga{sup +} as monoatomic primary ion, resulted in about 10-60 times of enhancement for both samples with different molecular distributions. On the other hand, the Au{sub 3} {sup +} bombardment caused intensity enhancement about 100-2600 compared with Ga{sup +} bombardment, depending on the mass range of the detected secondary ion species. The cluster primary ion effect of Au{sub 3} {sup +}, compared with Au{sup +}, therefore, was estimated to be about 10-45.

  2. Smoothing of ZnO films by gas cluster ion beam

    International Nuclear Information System (INIS)

    Chen, H.; Liu, S.W.; Wang, X.M.; Iliev, M.N.; Chen, C.L.; Yu, X.K.; Liu, J.R.; Ma, K.; Chu, W.K.

    2005-01-01

    Planarization of wide-band-gap semiconductor ZnO surface is crucial for thin-film device performance. In this study, the rough initial surfaces of ZnO films deposited by r.f. magnetron sputtering on Si substrates were smoothed by gas cluster ion beams. AFM measurements show that the average surface roughness (R a ) of the ZnO films could be reduced considerably from 16.1 nm to 0.9 nm. Raman spectroscopy was used to monitor the structure of both the as-grown and the smoothed ZnO films. Rutherford back-scattering in combination with channeling effect was used to study the damage production induced by the cluster bombardment

  3. Passive water and ion transport by cotransporters

    DEFF Research Database (Denmark)

    Loo, D D; Hirayama, B A; Meinild, A K

    1999-01-01

    the Lp of control oocytes. Passive Na+ transport (Na+ leak) was obtained from the blocker-sensitive Na+ currents in the absence of substrates (glucose and GABA). 2. Passive Na+ and water transport through SGLT1 were blocked by phlorizin with the same sensitivity (inhibitory constant (Ki), 3-5 micro......1. The rabbit Na+-glucose (SGLT1) and the human Na+-Cl--GABA (GAT1) cotransporters were expressed in Xenopus laevis oocytes, and passive Na+ and water transport were studied using electrical and optical techniques. Passive water permeabilities (Lp) of the cotransporters were determined from......M). When Na+ was replaced with Li+, phlorizin also inhibited Li+ and water transport, but with a lower affinity (Ki, 100 microM). When Na+ was replaced by choline, which is not transported, the SGLT1 Lp was indistinguishable from that in Na+ or Li+, but in this case water transport was less sensitive...

  4. Magnetic and Moessbauer-spectroscopic studies of iron-clusters in zeolites. [Reduction of ferrous ions

    Energy Technology Data Exchange (ETDEWEB)

    Schmidt, F; Gunsser, W; Knappwost, A [Hamburg Univ. (F.R. Germany). Inst. fuer Physikalische Chemie

    1975-12-01

    Iron clusters have been prepared within zeolite holes by reduction of zeolites containing ferrous ions. The diameter of these particles must therefore be smaller that 13 A. They are superparamagnetic and their Moessbauer spectra show no HFS, even at 4K. The temperature dependence of the magnetic susceptibility of the unreduced zeolites obeys a Curie-Weiss law with p/sub eff/ = 4.45 ..mu..B and THETA = 105K. The Weiss curves of the reduced samples lie distinctly below those of the bulk material.

  5. Study on interaction of swift cluster ion beam with matter and irradiation effect (Joint research)

    International Nuclear Information System (INIS)

    Saito, Yuichi; Shibata, Hiromi

    2010-07-01

    This review covers results of the 'Study of interaction on swift cluster ion beam with matter and irradiation effect' supported by the Interorganization Atomic Energy Research Program from 2006FY to 2008FY. It is composed of a research abstract for each sub-group with viewgraphs which were presented at the group meeting held on March 2009 or 'Meeting of High LET radiation -From fundamental study among physics, chemistry and biology to medical applications-' sponsored by Japan Society of Radiation Chemistry, cosponsored by this research group. (author)

  6. Metastable decay and binding energies of van der Waals cluster ions

    International Nuclear Information System (INIS)

    Ernstberger, B.; Krause, H.; Neusser, H.J.

    1991-01-01

    In this work the appearance potentials for the metastable decay channel of a series of van der Waals dimer ions are presented. Ionization and metastable dissociation is achieved by resonance-enhanced two-photon absorption in a linear reflectron time-of-flight mass spectrometer. From the appearance potentials the binding energy of the neutral dimers is obtained and from the additionally measured ionization potentials binding energies of the dimer cations are achieved. The contribution of charge transfer resonance interaction to the binding in cluster ions is evaluated by investigation of several homo- and heterodimers of aromatic components and the heterodimer benzene/cyclohexane as an example for a dimer consisting of an aromatic and a nonaromatic component. (orig.)

  7. Study of point defect clustering in electron and ion irradiated zirconium alloys

    International Nuclear Information System (INIS)

    Hellio, C.; Boulanger, L.

    1986-09-01

    Dislocation loops created by 500 keV Zr + ions and 1 MeV electrons in zirconium have a/3 type Burgers vectors, and in ion irradiated samples, loops lie preferentially on planes close to (1010). From in-situ observations of loop growth under 1 MeV electron irradiation in zirconium and dilute Zr (Nb,O) alloys, a strong increase of the vacancy migration energy with oxygen concentration was observed, from 0.72 eV for pure zirconium to 1.7 eV for Zr and Zr-1% Nb doped with 1800 ppm weight oxygen, indicating large trapping of vacancies by O single interstitials or clusters

  8. 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.

  9. Where do ions solvate?

    Indian Academy of Sciences (India)

    We study a simple model of ionic solvation inside a water cluster. The cluster is modeled as a spherical dielectric continuum. It is found that unpolarizable ions always prefer the bulk solvation. On the other hand, for polarizable ions, there exists a critical value of polarization above which surface solvation becomes ...

  10. Structure of fast ion energy depositions in water. Application to the Monte Carlo study of cellular inactivation

    International Nuclear Information System (INIS)

    Champion, Ch.

    1999-01-01

    In order to understand the physical processes involved in the heavy ion irradiation of biological samples, a Monte Carlo simulation code and a random inventory code for interaction clusters in volumes comparable to those of sensible biological sites like nucleosomes (few nm 3 ) have been developed. It is now well known that macroscopic parameters like the dose rate or the stopping power are not suitable to explain the cellular inactivation induced by heavy ions irradiation. The aim of this work is the development of a mechanistic model based on the identification of primary processes susceptible to be of major importance on the biological aspect. The code developed simulates the creation and transport in water of all secondary particles produced by the impact of heavy ions. Once all energy depositions generated, an algorithm of random inventory of interaction clusters has been built in order to evaluate the type of critical energy deposition which presents a correlation with the experimental data of cellular inactivation. For light ions, like particles, this cluster model has permitted to reproduce the variations of the experimental number of lethal lesions observed, in particular the decay of biological efficiency. However, for heavy ions, these parameters do not allow to reproduce the experimental data of cellular inactivation. Therefore, the concept of ionization clusters described in terms of critical deposition in critical volumes is not sufficient. (J.S.)

  11. Mechanism of ion adsorption to aqueous interfaces: Graphene/water vs. air/water.

    Science.gov (United States)

    McCaffrey, Debra L; Nguyen, Son C; Cox, Stephen J; Weller, Horst; Alivisatos, A Paul; Geissler, Phillip L; Saykally, Richard J

    2017-12-19

    The adsorption of ions to aqueous interfaces is a phenomenon that profoundly influences vital processes in many areas of science, including biology, atmospheric chemistry, electrical energy storage, and water process engineering. Although classical electrostatics theory predicts that ions are repelled from water/hydrophobe (e.g., air/water) interfaces, both computer simulations and experiments have shown that chaotropic ions actually exhibit enhanced concentrations at the air/water interface. Although mechanistic pictures have been developed to explain this counterintuitive observation, their general applicability, particularly in the presence of material substrates, remains unclear. Here we investigate ion adsorption to the model interface formed by water and graphene. Deep UV second harmonic generation measurements of the SCN - ion, a prototypical chaotrope, determined a free energy of adsorption within error of that for air/water. Unlike for the air/water interface, wherein repartitioning of the solvent energy drives ion adsorption, our computer simulations reveal that direct ion/graphene interactions dominate the favorable enthalpy change. Moreover, the graphene sheets dampen capillary waves such that rotational anisotropy of the solute, if present, is the dominant entropy contribution, in contrast to the air/water interface.

  12. 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

  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. Study of Flux Ratio of C60 to Ar Cluster Ion for Hard DLC Film deposition

    International Nuclear Information System (INIS)

    Miyauchi, K.; Toyoda, N.; Kanda, K.; Matsui, S.; Kitagawa, T.; Yamada, I.

    2003-01-01

    To study the influence of the flux ratio of C60 molecule to Ar cluster ion on (diamond like carbon) DLC film characteristics, DLC films deposited under various flux ratios were characterized with Raman spectrometry and Near Edge X-ray Absorption Fine Structure (NEXAFS). From results of these measurements, hard DLC films were deposited when the flux ratio of C60 to Ar cluster ion was between 0.7 and 4. Furthermore the DLC film with constant sp2 content was obtained in the range of the ratio from 0.7 to 4, which contents are lower values than that of conventional films such as RF plasma. DLC films deposited under the ratio from 1 to 4 had hardness from 40 to 45GPa. It was shown that DLC films with stable properties of low sp2 content and high hardness were formed even when the fluxes were varied from 1 to 4 during deposition. It was indicated that this process was useful in the view of industrial application

  15. Effects of incident energy and angle on carbon cluster ions implantation on silicon substrate: a molecular dynamics study

    Science.gov (United States)

    Wei, Ye; Sang, Shengbo; Zhou, Bing; Deng, Xiao; Chai, Jing; Ji, Jianlong; Ge, Yang; Huo, Yuanliang; Zhang, Wendong

    2017-09-01

    Carbon cluster ion implantation is an important technique in fabricating functional devices at micro/nanoscale. In this work, a numerical model is constructed for implantation and implemented with a cutting-edge molecular dynamics method. A series of simulations with varying incident energies and incident angles is performed for incidence on silicon substrate and correlated effects are compared in detail. Meanwhile, the behavior of the cluster during implantation is also examined under elevated temperatures. By mapping the nanoscopic morphology with variable parameters, numerical formalism is proposed to explain the different impacts on phrase transition and surface pattern formation. Particularly, implantation efficiency (IE) is computed and further used to evaluate the performance of the overall process. The calculated results could be properly adopted as the theoretical basis for designing nano-structures and adjusting devices’ properties. Project supported by the National Natural Science Foundation of China (Nos. 51622507, 61471255, 61474079, 61403273, 51502193, 51205273), the Natural Science Foundation of Shanxi (Nos. 201601D021057, 201603D421035), the Youth Foundation Project of Shanxi Province (Nos. 2015021097), the Doctoral Fund of MOE of China (No. 20131402110013), the National High Technology Research and Development Program of China (No. 2015AA042601), and the Specialized Project in Public Welfare from The Ministry of Water Resources of China (Nos. 1261530110110).

  16. Plasma diagnostics of the SIMPA Ecr ion source by X-ray spectroscopy, Collisions of H-like Neon ions with Argon clusters

    International Nuclear Information System (INIS)

    Adrouche, N.

    2006-09-01

    The first part of this thesis is devoted to the SIMPA ECR ion source characterization, first, I explored the ion source's capacities on the point of view of extracted currents for three elements, argon, krypton and neon. By analyzing the Bremsstrahlung spectra, I determined the electronic temperature in the plasma and the electronic and ionic densities. In a second time, I recorded high resolution X-spectra of argon and krypton plasma's. By taking into account the principal mechanisms of production of a K hole in the ions inside the plasma, I determined the ionic densities of the high charge states of argon. Lastly, I highlighted a correlation between the ions charge states densities with the intensities of extracted currents. The second part of the thesis is devoted to Ne 9+- argon clusters collisions. First, I presented simple and effective theoretical models allowing to describe the phenomena occurring during a collision, from the point of view of the projectile. I carried out a simulation for a collision of an ion Ne 9+ with an argon cluster of a given size, which has enabled us to know the energy levels populated during the electronic capture and to follow the number of electrons in each projectile shell. Lastly, I presented the first results of a collision between a Ne 9+ beam and argon clusters. These results, have enabled me by using projectile X-ray spectroscopy during the ions-clusters collision, to evidence a strong clustering of targets atoms and to highlight an electronic multi-capture in the projectile ion excited states. (author)

  17. Solvation of positive ions in water: the dominant role of water-water interaction

    International Nuclear Information System (INIS)

    Krekeler, Christian; Site, Luigi Delle

    2007-01-01

    Local polarization effects, induced by monovalent and divalent positive ions in water, influence (and in turn are influenced by) the large-scale structural properties of the solvent. Experiments can only distinguish this process of interplay in a generic qualitative way. Instead, first-principles calculations can address the question at both the electronic and atomistic scale, accounting for electronic polarization as well as geometrical conformations. For this reason we study the extension of the scales' interconnection by means of first-principle Car-Parrinello molecular dynamics applied to systems of different size. In this way we identify the general aspects dominating the physics of the first solvation shell and their connection to the effects related to the formation of the outer shells and eventually the bulk. We show that while the influence of the ions is extended to the first shell only, the water-water interaction is instead playing a dominant role even within the first shell independently of the size or the charge of the ion. (fast track communication)

  18. 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.

  19. ELECTROMAGNETIC THERMAL INSTABILITY WITH MOMENTUM AND ENERGY EXCHANGE BETWEEN ELECTRONS AND IONS IN GALAXY CLUSTERS

    International Nuclear Information System (INIS)

    Nekrasov, Anatoly K.

    2011-01-01

    Thermal instability in an electron-ion magnetized plasma, which is relevant in the intragalactic medium of galaxy clusters, solar corona, and other two-component plasma objects, is investigated. We apply the multicomponent plasma approach where the dynamics of all species are considered separately through electric field perturbations. General expressions for the dynamical variables obtained in this paper can be applied over a wide range of astrophysical and laboratory plasmas also containing neutrals and dust grains. We assume that background temperatures of electrons and ions are different and include the energy exchange in thermal equations for electrons and ions along with the collisional momentum exchange in equations of motion. We take into account the dependence of collision frequency on density and temperature perturbations. The cooling-heating functions are taken for both electrons and ions. A condensation mode of thermal instability has been studied in the fast sound speed limit. We derive a new dispersion relation including different electron and ion cooling-heating functions and other effects mentioned above and find its simple solutions for growth rates in limiting cases. We show that the perturbations have an electromagnetic nature and demonstrate the crucial role of the electric field perturbation along the background magnetic field in the fast sound speed limit. We find that at the conditions under consideration, condensation must occur along the magnetic field while the transverse scale sizes can be both larger and smaller than the longitudinal ones. The results obtained can be useful for interpretating observations of dense cold regions in astrophysical objects.

  20. Probing ion-specific effects on aqueous acetate solutions: Ion pairing versus water structure modifications.

    Science.gov (United States)

    Petit, Tristan; Lange, Kathrin M; Conrad, Gerrit; Yamamoto, Kenji; Schwanke, Christoph; Hodeck, Kai F; Dantz, Marcus; Brandenburg, Tim; Suljoti, Edlira; Aziz, Emad F

    2014-05-01

    The effect of monovalent cations (Li(+), K(+), NH4 (+), Na(+)) on the water structure in aqueous chloride and acetate solutions was characterized by oxygen K-edge X-ray absorption spectroscopy (XAS), X-ray emission spectroscopy, and resonant inelastic X-ray scattering (RIXS) of a liquid microjet. We show ion- and counterion dependent effects on the emission spectra of the oxygen K-edge, which we attribute to modifications of the hydrogen bond network of water. For acetates, ion pairing with carboxylates was also probed selectively by XAS and RIXS. We correlate our experimental results to speciation data and to the salting-out properties of the cations.

  1. Study of shallow junction formation by boron-containing cluster ion implantation of silicon and two-stage annealing

    Science.gov (United States)

    Lu, Xin-Ming

    Shallow junction formation made by low energy ion implantation and rapid thermal annealing is facing a major challenge for ULSI (ultra large scale integration) as the line width decreases down to the sub micrometer region. The issues include low beam current, the channeling effect in low energy ion implantation and TED (transient enhanced diffusion) during annealing after ion implantation. In this work, boron containing small cluster ions, such as GeB, SiB and SiB2, was generated by using the SNICS (source of negative ion by cesium sputtering) ion source to implant into Si substrates to form shallow junctions. The use of boron containing cluster ions effectively reduces the boron energy while keeping the energy of the cluster ion beam at a high level. At the same time, it reduces the channeling effect due to amorphization by co-implanted heavy atoms like Ge and Si. Cluster ions have been used to produce 0.65--2keV boron for low energy ion implantation. Two stage annealing, which is a combination of low temperature (550°C) preannealing and high temperature annealing (1000°C), was carried out to anneal the Si sample implanted by GeB, SiBn clusters. The key concept of two-step annealing, that is, the separation of crystal regrowth, point defects removal with dopant activation from dopant diffusion, is discussed in detail. The advantages of the two stage annealing include better lattice structure, better dopant activation and retarded boron diffusion. The junction depth of the two stage annealed GeB sample was only half that of the one-step annealed sample, indicating that TED was suppressed by two stage annealing. Junction depths as small as 30 nm have been achieved by two stage annealing of sample implanted with 5 x 10-4/cm2 of 5 keV GeB at 1000°C for 1 second. The samples were evaluated by SIMS (secondary ion mass spectrometry) profiling, TEM (transmission electron microscopy) and RBS (Rutherford Backscattering Spectrometry)/channeling. Cluster ion implantation

  2. Water group ion distributions in the midcometosheath of comet Halley

    Science.gov (United States)

    Huddleston, D. E.; Neugebauer, M.; Goldstein, Bruce E.

    1993-01-01

    In the midcometosheath of comet Halley (1 x 10(exp 5) to 2 x 10(exp 5) km from the nucleus) the center-of-mass plasma frame is approximately the bulk flow velocity of the cometary ions, and the Alfven wave speed is an appreciable fraction of the flow speed. Here, the peaks of the water group ion distributions observed by the Giotto ion mass spectrometer are at velocities consistently below the expected pickup speed. It is shown that this effect is consistent with the scattering of the new pickup ions onto a bispherical shell distribution. The model does not fit the data inside approximately 1.2 x 10(exp 5) km, however, possibly as a result of the growing importance of collisions or the presence of other processes such as scattering on obliquely propagating magnetosonic waves.

  3. 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.

  4. Si clusters/defective graphene composites as Li-ion batteries anode materials: A density functional study

    International Nuclear Information System (INIS)

    Li, Meng; Liu, Yue-Jie; Zhao, Jing-xiang; Wang, Xiao-guang

    2015-01-01

    Highlights: • We study the interaction between Si clusters with pristine and defective graphene. • We find that the binding strength of Si clusters on graphene can be enhanced to different degrees after introducing various defects. • It is found that both graphene and Si cluster in the Si/graphene composites can preserve their Li uptake ability. - Abstract: Recently, the Si/graphene hybrid composites have attracted considerable attention due to their potential application for Li-ion batteries. How to effectively anchor Si clusters to graphene substrates to ensure their stability is an important factor to determine their performance for Li-ion batteries. In the present work, we have performed comprehensive density functional theory (DFT) calculations to investigate the geometric structures, stability, and electronic properties of the deposited Si clusters on defective graphenes as well as their potential applications for Li-ion batteries. The results indicate that the interfacial bonding between these Si clusters with the pristine graphene is quietly weak with a small adsorption energy (<−0.21 eV). Due to the presence of vacancy site, the binding strength of Si clusters on defective graphene is much stronger than that of pristine one, accompanying with a certain amount of charge transfer from Si clusters to graphene substrates. Moreover, the ability of Si/graphene hybrids for Li uptake is studied by calculating the adsorption of Li atoms. We find that both graphenes and Si clusters in the Si/graphene composites preserve their Li uptake ability, indicating that graphenes not only server as buffer materials for accommodating the expansion of Si cluster, but also provide additional intercalation sites for Li

  5. 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

  6. Characteristics of high altitude oxygen ion energization and outflow as observed by Cluster: a statistical study

    Energy Technology Data Exchange (ETDEWEB)

    Nilsson, H.; Waara, M.; Arvelius, S.; Yamauchi, M.; Lundin, R. [Inst. of Space Physics, Kiruna (Sweden); Marghitu, O. [Max-Planck-Inst. fuer Extraterrestriche Physik, Garching (Germany); Inst. for Space Sciences, Bucharest (Romania); Bouhram, M. [Max-Planck-Inst. fuer Extraterrestriche Physik, Garching (Germany); CETP-CNRS, Saint-Maur (France); Hobara, Y. [Inst. of Space Physics, Kiruna (Sweden); Univ. of Sheffield, Sheffield (United Kingdom); Reme, H.; Sauvaud, J.A.; Dandouras, I. [Centre d' Etude Spatiale des Rayonnements, Toulouse (France); Balogh, A. [Imperial Coll. of Science, Technology and Medicine, London (United Kingdom); Kistler, L.M. [Univ. of New Hampshire, Durham (United States); Klecker, B. [Max-Planck-Inst. fuer Extraterrestriche Physik, Garching (Germany); Carlson, C.W. [Space Science Lab., Univ. of California, Berkeley (United States); Bavassano-Cattaneo, M.B. [Ist. di Fisica dello Spazio Interplanetario, Roma (Italy); Korth, A. [Max-Planck-Inst. fuer Sonnensystemforschung, Katlenburg-Lindau (Germany)

    2006-07-01

    The results of a statistical study of oxygen ion outflow using cluster data obtained at high altitude above the polar cap is reported. Moment data for both hydrogen ions (H{sup +}) and oxygen ions (O{sup +}) from 3 years (2001-2003) of spring orbits (January to May) have been used. The altitudes covered were mainly in the range 5-12 R{sub E} geocentric distance. It was found that O{sup +} is significantly transversely energized at high altitudes, indicated both by high perpendicular temperatures for low magnetic field values as well as by a tendency towards higher perpendicular than parallel temperature distributions for the highest observed temperatures. The O{sup +} parallel bulk velocity increases with altitude in particular for the lowest observed altitude intervals. O{sup +} parallel bulk velocities in excess of 60 km s{sup -1} were found mainly at higher altitudes corresponding to magnetic field strengths of less than 100 nT. For the highest observed parallel bulk velocities of O{sup +} the thermal velocity exceeds the bulk velocity, indicating that the beam-like character of the distribution is lost. The parallel bulk velocity of the H{sup +} and O{sup +} was found to typically be close to the same throughout the observation interval when the H{sup +} bulk velocity was calculated for all pitch-angles. When the H{sup +} bulk velocity was calculated for upward moving particles only the H{sup +} parallel bulk velocity was typically higher than that of O{sup +}. The parallel bulk velocity is close to the same for a wide range of relative abundance of the two ion species, including when the O{sup +} ions dominates. The thermal velocity of O{sup +} was always well below that of H{sup +}. Thus perpendicular energization that is more effective for O{sup +} takes place, but this is not enough to explain the close to similar parallel velocities. Further parallel acceleration must occur. The results presented constrain the models of perpendicular heating and parallel

  7. Characteristics of high altitude oxygen ion energization and outflow as observed by Cluster: a statistical study

    Directory of Open Access Journals (Sweden)

    H. Nilsson

    2006-05-01

    Full Text Available The results of a statistical study of oxygen ion outflow using Cluster data obtained at high altitude above the polar cap is reported. Moment data for both hydrogen ions (H+ and oxygen ions (O+ from 3 years (2001-2003 of spring orbits (January to May have been used. The altitudes covered were mainly in the range 5–12 RE geocentric distance. It was found that O+ is significantly transversely energized at high altitudes, indicated both by high perpendicular temperatures for low magnetic field values as well as by a tendency towards higher perpendicular than parallel temperature distributions for the highest observed temperatures. The O+ parallel bulk velocity increases with altitude in particular for the lowest observed altitude intervals. O+ parallel bulk velocities in excess of 60 km s-1 were found mainly at higher altitudes corresponding to magnetic field strengths of less than 100 nT. For the highest observed parallel bulk velocities of O+ the thermal velocity exceeds the bulk velocity, indicating that the beam-like character of the distribution is lost. The parallel bulk velocity of the H+ and O+ was found to typically be close to the same throughout the observation interval when the H+ bulk velocity was calculated for all pitch-angles. When the H+ bulk velocity was calculated for upward moving particles only the H+ parallel bulk velocity was typically higher than that of O+. The parallel bulk velocity is close to the same for a wide range of relative abundance of the two ion species, including when the O+ ions dominates. The thermal velocity of O+ was always well below that of H+. Thus perpendicular energization that is more effective for O+ takes place, but this is not enough to explain the close to similar parallel velocities. Further

  8. Characteristics of high altitude oxygen ion energization and outflow as observed by Cluster: a statistical study

    Directory of Open Access Journals (Sweden)

    H. Nilsson

    2006-05-01

    Full Text Available The results of a statistical study of oxygen ion outflow using Cluster data obtained at high altitude above the polar cap is reported. Moment data for both hydrogen ions (H+ and oxygen ions (O+ from 3 years (2001-2003 of spring orbits (January to May have been used. The altitudes covered were mainly in the range 5–12 RE geocentric distance. It was found that O+ is significantly transversely energized at high altitudes, indicated both by high perpendicular temperatures for low magnetic field values as well as by a tendency towards higher perpendicular than parallel temperature distributions for the highest observed temperatures. The O+ parallel bulk velocity increases with altitude in particular for the lowest observed altitude intervals. O+ parallel bulk velocities in excess of 60 km s-1 were found mainly at higher altitudes corresponding to magnetic field strengths of less than 100 nT. For the highest observed parallel bulk velocities of O+ the thermal velocity exceeds the bulk velocity, indicating that the beam-like character of the distribution is lost. The parallel bulk velocity of the H+ and O+ was found to typically be close to the same throughout the observation interval when the H+ bulk velocity was calculated for all pitch-angles. When the H+ bulk velocity was calculated for upward moving particles only the H+ parallel bulk velocity was typically higher than that of O+. The parallel bulk velocity is close to the same for a wide range of relative abundance of the two ion species, including when the O+ ions dominates. The thermal velocity of O+ was always well below that of H+. Thus perpendicular energization that is more effective for O+ takes place, but this is not enough to explain the close to similar parallel velocities. Further parallel acceleration must occur. The results presented constrain the models of perpendicular heating and parallel acceleration. In particular centrifugal acceleration of the outflowing ions, which may

  9. 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.

  10. 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.

  11. Raman spectroscopy of few-layer graphene prepared by C2–C6 cluster ion implantation

    International Nuclear Information System (INIS)

    Wang, Z.S.; Zhang, R.; Zhang, Z.D.; Huang, Z.H.; Liu, C.S.; Fu, D.J.; Liu, J.R.

    2013-01-01

    Few-layer graphene has been prepared on 300 nm-thick Ni films by C 2 –C 6 cluster ion implantation at 20 keV/cluster. Raman spectroscopy reveals significant influence of the number of atoms in the cluster, the implantation dose, and thermal treatment on the structure of the graphene layers. In particular, the graphene samples exhibit a sharp G peak at 1584 cm −1 and 2D peaks at 2711–2717 cm −1 . The I G /I 2D ratios higher than 1.70 and I G /I D ratio as high as 1.95 confirm that graphene sheets with low density of defects have been synthesized with much improved quality by ion implantation with larger clusters of C 4 –C 6

  12. Structural and Dynamical Properties of Alkaline Earth Metal Halides in Supercritical Water: Effect of Ion Size and Concentration.

    Science.gov (United States)

    Keshri, Sonanki; Tembe, B L

    2017-11-22

    Constant temperature-constant pressure molecular dynamics simulations have been performed for aqueous alkaline earth metal chloride [M 2+ -Cl - (M = Mg, Ca, Sr, and Ba)] solutions over a wide range of concentrations (0.27-5.55 m) in supercritical (SC) and ambient conditions to investigate their structural and dynamical properties. A strong influence of the salt concentration is observed on the ion-ion pair correlation functions in both ambient and SC conditions. In SC conditions, significant clustering is observed in the 0.27 m solution, whereas the reverse situation is observed at room temperature and this is also supported by the residence times of the clusters. The concentration and ion size (cation size) seem to have opposite effects on the average number of hydrogen bonds. The simulation results show that the self-diffusion coefficients of water, cations, and the chloride ion increase with increasing temperature, whereas they decrease with increasing salt concentration. The cluster size distribution shows a strong density dependence in both ambient and SC conditions. In SC conditions, cluster sizes display a near-Gaussian distribution, whereas the distribution decays monotonically in ambient conditions.

  13. Coherent structures at ion scales in fast and slow solar wind: Cluster observations

    Science.gov (United States)

    Perrone, D.; Alexandrova, O.; Zouganelis, Y.; Roberts, O.; Lion, S.; Escoubet, C. P.; Walsh, A. P.; Maksimovic, M.; Lacombe, C.

    2017-12-01

    Spacecraft measurements generally reveal that solar wind electromagnetic fluctuations are in a state of fully-developed turbulence. Turbulence represents a very complex problem in plasmas since cross-scale coupling and kinetic effects are present. Moreover, the intermittency phenomenon, i.e. the manifestation of the non-uniform and inhomogeneous energy transfer and dissipation in a turbulent system, represents a very important aspect of the solar wind turbulent cascade. Here, we study coherent structures responsible for solar wind intermittency around ion characteristic scales. We find that, in fast solar wind, intermittency is due to Alfvén vortex-like structures and current sheets. In slow solar wind, we observe as well compressive structures like magnetic solitons, holes and shocks. By using high-time resolution magnetic field data of multi-point measurements of Cluster spacecraft, we characterize the observed coherent structures in terms of topology and propagation speed. We show that all structures around ion characteristic scales, both in fast and slow solar wind, are characterized by a strong wave-vector anisotropy in the perpendicular direction with respect to the local magnetic field. Moreover, some of them propagate in the plasma rest frame in the direction perpendicular to the local field. Finally, a further analysis on the electron and ion velocity distributions shows a high variability; in particular, close to coherent structures the electron and ion distribution functions appear strongly deformed and far from the thermodynamic equilibrium. Possible interpretations of the observed structures and their role in the heating process of the plasma are also discussed.

  14. Dependence of ion-water distances on covalent radii, ionic radii in water and distances of oxygen and hydrogen of water from ion/water boundaries

    Czech Academy of Sciences Publication Activity Database

    Heyrovská, Raji

    2006-01-01

    Roč. 429, č. 4-6 (2006), s. 600-605 ISSN 0009-2614 R&D Projects: GA MŠk(CZ) LC06035 Institutional research plan: CEZ:AV0Z50040507 Keywords : ion-water distances * covalent and ionic radius Subject RIV: BO - Biophysics Impact factor: 2.462, year: 2006

  15. Evaluation of B3LYP, X3LYP, and M06-class density functionals for predicting the binding energies of neutral, protonated, and deprotonated water clusters

    OpenAIRE

    Bryantsev, Vyacheslav S.; Diallo, Mamadou S.; van Duin, Adri C. T.; Goddard, William A., III

    2009-01-01

    In this paper we assess the accuracy of the B3LYP, X3LYP, and newly developed M06-L, M06-2X, and M06 functionals to predict the binding energies of neutral and charged water clusters including (H_2O)_n, n = 2−8, 20), H_3O+(H_2O_)n, n = 1−6, and OH−(H_2O)_n, n = 1−6. We also compare the predicted energies of two ion hydration and neutralization reactions on the basis of the calculated binding energies. In all cases, we use as benchmarks calculated binding energies of water clusters extrapolate...

  16. Formation of clusters (ions solvated with products of radiolysis) during irradiation of certain chloralkanes in the condensed phase

    International Nuclear Information System (INIS)

    Sukhov, F.F.; Karatun, A.A.; Slovokhotova, N.A.

    1983-01-01

    Using the infrared spectroscopy method, the radiolysis of the 2-chloropropane and 2-chloro-2-methylpropane was investigated in various phase states and in argon matrix at 15 and 77 K. A conclusion is drawn that the reaction of the radiation dehydrochlorination in the chloralkanes investigated occurs under certain conditions in the vicinity of ions, mostly; as this takes place, unique clusters composed of radiolysis products, i.e. ions solvated with complexes of alkane and hydrogen chloride are being formed. (author)

  17. Controllable fabrication of amorphous Si layer by energetic cluster ion bombardment

    Czech Academy of Sciences Publication Activity Database

    Lavrentiev, Vasyl; Vorlíček, Vladimír; Dejneka, Alexandr; Chvostová, Dagmar; Jäger, Aleš; Vacík, Jiří; Jastrabík, Lubomír; Naramoto, H.; Narumi, K.

    2013-01-01

    Roč. 98, SI (2013), s. 49-55 ISSN 0042-207X R&D Projects: GA ČR(CZ) GBP108/12/G108 Institutional support: RVO:68378271 ; RVO:61389005 Keywords : energetic cluster s * silicon * surface modification * amorphization * nanostructure * Raman scattering * ion channeling Subject RIV: BG - Nuclear, Atomic and Molecular Physics, Colliders; BM - Solid Matter Physics ; Magnetism (FZU-D) Impact factor: 1.426, year: 2013 http://ac.els-cdn.com/S0042207X13001759/1-s2.0-S0042207X13001759-main.pdf?_tid=04e9c946-21dd-11e3-b076-00000aacb361&acdnat=1379672070_859355b2850a09ac74bc8ff413e35dda

  18. Smart darting diffusion Monte Carlo: Applications to lithium ion-Stockmayer clusters

    Science.gov (United States)

    Christensen, H. M.; Jake, L. C.; Curotto, E.

    2016-05-01

    In a recent investigation [K. Roberts et al., J. Chem. Phys. 136, 074104 (2012)], we have shown that, for a sufficiently complex potential, the Diffusion Monte Carlo (DMC) random walk can become quasiergodic, and we have introduced smart darting-like moves to improve the sampling. In this article, we systematically characterize the bias that smart darting moves introduce in the estimate of the ground state energy of a bosonic system. We then test a simple approach to eliminate completely such bias from the results. The approach is applied for the determination of the ground state of lithium ion-n-dipoles clusters in the n = 8-20 range. For these, the smart darting diffusion Monte Carlo simulations find the same ground state energy and mixed-distribution as the traditional approach for n simulations may produce a more reliable ground state mixed-distribution.

  19. Study of Si wafer surfaces irradiated by gas cluster ion beams

    International Nuclear Information System (INIS)

    Isogai, H.; Toyoda, E.; Senda, T.; Izunome, K.; Kashima, K.; Toyoda, N.; Yamada, I.

    2007-01-01

    The surface structures of Si (1 0 0) wafers subjected to gas cluster ion beam (GCIB) irradiation have been analyzed by cross-sectional transmission electron microscopy (XTEM) and atomic force microscopy (AFM). GCIB irradiation is a promising technique for both precise surface etching and planarization of Si wafers. However, it is very important to understand the crystalline structure of Si wafers after GCIB irradiation. An Ar-GCIB used for the physically sputtering of Si atoms and a SF 6 -GCIB used for the chemical etching of the Si surface are also analyzed. The GCIB irradiation increases the surface roughness of the wafers, and amorphous Si layers are formed on the wafer surface. However, when the Si wafers are annealed in hydrogen at a high temperature after the GCIB irradiation, the surface roughness decreases to the same level as that before the irradiation. Moreover, the amorphous Si layers disappear completely

  20. Irradiation characteristics of metal-cluster-complex ions containing diverse multi-elements with large mass differences

    International Nuclear Information System (INIS)

    Fujiwara, Yukio; Kondou, Kouji; Teranishi, Yoshikazu; Nonaka, Hidehiko; Saito, Naoaki; Fujimoto, Toshiyuki; Kurokawa, Akira; Ichimura, Shingo; Tomita, Mitsuhiro

    2007-01-01

    Tetrairidium dodecacarbonyl, Ir 4 (CO) 12 , is a metal cluster complex which has a molecular weight of 1104.9. Using a metal-cluster-complex ion source, the interaction between Ir 4 (CO) n + ions (n=0-12) and silicon substrates was studied at a beam energy ranging from 2keV to 10keV at normal incidence. By adjusting Wien-filter voltage, the influence of CO ligands was investigated. Experimental results showed that sputtering yield of silicon bombarded with Ir 4 (CO) n + ions at 10keV decreased with the number of CO ligands. In the case of 2keV, deposition tended to be suppressed by removing CO ligands from the impinging cluster ions. The influence of CO ligands was explained by considering changes in surface properties caused by the irradiation of Ir 4 (CO) n + ions. It was also found that the bombardment with Ir 4 (CO) 7 + ions at 2.5keV caused deposition on silicon target

  1. submitter On the composition of ammonia–sulfuric-acid ion clusters during aerosol particle formation

    CERN Document Server

    Schobesberger, S; Bianchi, F; Rondo, L; Duplissy, J; Kürten, A; Ortega, I K; Metzger, A; Schnitzhofer, R; Almeida, J; Amorim, A; Dommen, J; Dunne, E M; Ehn, M; Gagné, S; Ickes, L; Junninen, H; Hansel, A; Kerminen, V -M; Kirkby, J; Kupc, A; Laaksonen, A; Lehtipalo, K; Mathot, S; Onnela, A; Petäjä, T; Riccobono, F; Santos, F D; Sipilä, M; Tomé, A; Tsagkogeorgas, G; Viisanen, Y; Wagner, P E; Wimmer, D; Curtius, J; Donahue, N M; Baltensperger, U; Kulmala, M; Worsnop, D R

    2015-01-01

    The formation of particles from precursor vapors is an important source of atmospheric aerosol. Research at the Cosmics Leaving OUtdoor Droplets (CLOUD) facility at CERN tries to elucidate which vapors are responsible for this new-particle formation, and how in detail it proceeds. Initial measurement campaigns at the CLOUD stainless-steel aerosol chamber focused on investigating particle formation from ammonia $(NH_3)$ and sulfuric acid $(H-2SO_4)$. Experiments were conducted in the presence of water, ozone and sulfur dioxide. Contaminant trace gases were suppressed at the technological limit. For this study, we mapped out the compositions of small $NH_3–H_2SO_4$ clusters over a wide range of atmospherically relevant environmental conditions. We covered [NH3] in the range from 10. Positively charged clusters grew on average by Δm/Δn = 1.05 and were only observed at sufficiently high $[NH_3]$ / $[H_2SO_4]$. The $H_2SO_4$ molecules of these clusters are partially neutralized by $NH_3$, in close resemblance...

  2. Influence of water vapour on the height distribution of positive ions, effective recombination coefficient and ionisation balance in the quiet lower ionosphere

    Directory of Open Access Journals (Sweden)

    V. Barabash

    2014-03-01

    Full Text Available Mesospheric water vapour concentration effects on the ion composition and electron density in the lower ionosphere under quiet geophysical conditions were examined. Water vapour is an important compound in the mesosphere and the lower thermosphere that affects ion composition due to hydrogen radical production and consequently modifies the electron number density. Recent lower-ionosphere investigations have primarily concentrated on the geomagnetic disturbance periods. Meanwhile, studies on the electron density under quiet conditions are quite rare. The goal of this study is to contribute to a better understanding of the ionospheric parameter responses to water vapour variability in the quiet lower ionosphere. By applying a numerical D region ion chemistry model, we evaluated efficiencies for the channels forming hydrated cluster ions from the NO+ and O2+ primary ions (i.e. NO+.H2O and O2+.H2O, respectively, and the channel forming H+(H2On proton hydrates from water clusters at different altitudes using profiles with low and high water vapour concentrations. Profiles for positive ions, effective recombination coefficients and electrons were modelled for three particular cases using electron density measurements obtained during rocket campaigns. It was found that the water vapour concentration variations in the mesosphere affect the position of both the Cl2+ proton hydrate layer upper border, comprising the NO+(H2On and O2+(H2On hydrated cluster ions, and the Cl1+ hydrate cluster layer lower border, comprising the H+(H2On pure proton hydrates, as well as the numerical cluster densities. The water variations caused large changes in the effective recombination coefficient and electron density between altitudes of 75 and 87 km. However, the effective recombination coefficient, αeff, and electron number density did not respond even to large water vapour concentration variations occurring at other altitudes in the mesosphere. We determined the water

  3. Ab initio studies on the solvation, electronic structures and intracluster reactions in M(+)L(n), with M(+)=magnesium and calcium singly-charged ions, L=water, methanol, ammonia, and n=1-6, and the elimination of a hydrogen atom in H atom in hydrated sodium clusters

    Science.gov (United States)

    Chan, Ka Wai

    The solvation and electronic structures of M+Ln, with M+ = Mg+ and Cat, L = H2O, CH 3OH and NH3, n=1-6 were investigated by ab initio calculations using G03 package and density functional theory based ab initio molecular dynamics (AIMD) simulations with projector augmented-wave (PAW) method and a planewave basis set using Vienna Ab initio Simulation Package (VASP). Furthermore, ab initio studies on the intracluster reactions of Mg+ and Ca+ ions with different solvent molecules, H2O, CH3OH and NH3, were also done using G03 package. Finally, the elimination of a H atom in Na(H2O)n was studied. Such studies on the interactions and reactivity in gas clusters can provide insights into their analogies existing in condense phase. Interactions of Mg+ and Ca+ ions in different solvent molecules, H2O, CH3OH and NH3, were calculated with B3LYP and MP2 methods with basis sets 6-31+g** and 6-311+g**. A systematic comparison on the structures and reactivities of these clusters should provide a better understanding on the interplay of the ion-solvent, solvent-solvent, and electron-solvent interactions. It can provide a better understanding on the structures and bonding of complexes having analogies to those existing in condense phase. For Mg+(CH3OH)n and Ca+(CH 3OH)n, both H-elimination from OH/CH bond and CH3-elimination were investigated. H-elimination from O---H bond becomes more accessible for large cluster due to the diffusion of electron density to O---H bond. Studies on the H-elimination in Mg+(NH3)n and H-elimination from C---H bond in Mg+(CH3OH) n show that the reaction barriers flatten above 20 kcal/mol as n reaches 4 and above. These calculation results prove that the source of loss of H atom in ground state Mg+(CH3OH)n should be through the O---H bond rather than through the C---H bond. Compared to Mg+(CH3OH)n, the reaction barriers for H-elimination in Mg+(NH3)n is much larger, which is in consistent with the experimental observation of little H-elimination for Mg

  4. 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.

  5. 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.

  6. Multi-point observations of Ion Dispersions near the Exterior Cusp with Cluster

    Science.gov (United States)

    Escoubet, C.-Philippe; Grison, Benjamin; Berchem, Jean; Trattner, Kralheinz; Pitout, Frederic; Richard, Robert; Taylor, Matt; Soucek, Jan; Laakso, Harri; Masson, Arnaud; Dunlop, Malcolm; Dandouras, Iannis; Reme, Henri; Fazakerley, Andrew; Daly, Patrick

    2014-05-01

    The exterior cusp is the most external region of the polar magnetosphere in direct contact with the plasma and the magnetic field from the solar wind. Unlike the rest of the magnetopause surface, the exterior cusp is a singular region with small and turbulent magnetic field and where large entry of plasma from solar origin takes place. The main process that injects solar wind plasma into the polar cusp is now generally accepted to be magnetic reconnection. Depending on the IMF direction, this process will take place equatorward (for IMF southward), poleward (for IMF northward) or on the dusk or dawn sides (for IMF azimuthal) of the cusp. We report a Cluster crossing on 5 January 2002 near the exterior cusp on the southern dusk side. The IMF was mainly azimuthal (IMF-By around -5 nT), the solar wind speed lower than usual around 280 km/s and the density around 5 cm-3. The four Cluster spacecraft were still in the "magnetotail" configuration with two perfect tetrahedra of 2000 km around apogee and turning into an elongated configuration near the magnetopause. C4 was the first spacecraft to enter the cusp around 19:52:04 UT, followed by C2 at 19:52:35 UT, C1 at 19:54:24 UT and C3 at 20:13:15 UT. C4 and C1 observed two ion energy dispersions at 20:10 UT and 20:40 UT and C3 at 20:35 UT and 21:15 UT. Using the time of flight technique on the upgoing and downgoing ions in the dispersions, we obtain an altitude of the sources of these ions between 14 and 20 RE. Using Tsyganenko model, these sources are located on the dusk flank, past the terminator. In addition, before entering the cusp, the magnetopause crossing was characterized by a large shear in By and bipolar plasma flows, suggesting that reconnection was taking place near the exterior cusp. We will discuss the extent of the reconnection line along the flank of the magnetopause based on these observations.

  7. Solar wind dependence of ion parameters in the Earth's magnetospheric region calculated from CLUSTER observations

    Directory of Open Access Journals (Sweden)

    M. H. Denton

    2008-03-01

    Full Text Available Moments calculated from the ion distributions (~0–40 keV measured by the Cluster Ion Spectrometry (CIS instrument are combined with data from the Cluster Flux Gate Magnetometer (FGM instrument and used to characterise the bulk properties of the plasma in the near-Earth magnetosphere over five years (2001–2005. Results are presented in the form of 2-D xy, xz and yz GSM cuts through the magnetosphere using data obtained from the Cluster Science Data System (CSDS and the Cluster Active Archive (CAA. Analysis reveals the distribution of ~0–40 keV ions in the inner magnetosphere is highly ordered and highly responsive to changes in solar wind velocity. Specifically, elevations in temperature are found to occur across the entire nightside plasma sheet region during times of fast solar wind. We demonstrate that the nightside plasma sheet ion temperature at a downtail distance of ~12 to 19 Earth radii increases by a factor of ~2 during periods of fast solar wind (500–1000 km s−1 compared to periods of slow solar wind (100–400 km s−1. The spatial extent of these increases are shown in the xy, xz and yz GSM planes. The results from the study have implications for modelling studies and simulations of solar-wind/magnetosphere coupling, which ultimately rely on in situ observations of the plasma sheet properties for input/boundary conditions.

  8. Fragmentation of pure and hydrated clusters of 5Br-uracil by low energy carbon ions: observation of hydrated fragments

    Czech Academy of Sciences Publication Activity Database

    Castrovilli, M. C.; Markush, P.; Bolognesi, P.; Rousseau, P.; Maclot, S.; Cartoni, A.; Delaunay, R.; Domaracka, A.; Kočišek, Jaroslav; Huber, B. A.; Avaldi, L.

    2017-01-01

    Roč. 19, č. 30 (2017), s. 19807-19814 ISSN 1463-9076 Institutional support: RVO:61388955 Keywords : fragmentation * nano-hydrated 5BrU clusters * low energy carbon ions Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 4.123, year: 2016

  9. Changes in cluster magnetism and suppression of local superconductivity in amorphous FeCrB alloy irradiated by Ar"+ ions

    International Nuclear Information System (INIS)

    Okunev, V.D.; Samoilenko, Z.A.; Szymczak, H.; Szewczyk, A.; Szymczak, R.; Lewandowski, S.J.; Aleshkevych, P.; Malinowski, A.; Gierłowski, P.; Więckowski, J.; Wolny-Marszałek, M.; Jeżabek, M.; Varyukhin, V.N.; Antoshina, I.A.

    2016-01-01

    We show that cluster magnetism in ferromagnetic amorphous Fe_6_7Cr_1_8B_1_5 alloy is related to the presence of large, D=150–250 Å, α-(Fe Cr) clusters responsible for basic changes in cluster magnetism, small, D=30–100 Å, α-(Fe, Cr) and Fe_3B clusters and subcluster atomic α-(Fe, Cr, B) groupings, D=10–20 Å, in disordered intercluster medium. For initial sample and irradiated one (Φ=1.5×10"1"8 ions/cm"2) superconductivity exists in the cluster shells of metallic α-(Fe, Cr) phase where ferromagnetism of iron is counterbalanced by antiferromagnetism of chromium. At Φ=3×10"1"8 ions/cm"2, the internal stresses intensify and the process of iron and chromium phase separation, favorable for mesoscopic superconductivity, changes for inverse one promoting more homogeneous distribution of iron and chromium in the clusters as well as gigantic (twice as much) increase in density of the samples. As a result, in the cluster shells ferromagnetism is restored leading to the increase in magnetization of the sample and suppression of local superconductivity. For initial samples, the temperature dependence of resistivity ρ(T)~T"2 is determined by the electron scattering on quantum defects. In strongly inhomogeneous samples, after irradiation by fluence Φ=1.5×10"1"8 ions/cm"2, the transition to a dependence ρ(T)~T"1"/"2 is caused by the effects of weak localization. In more homogeneous samples, at Φ=3×10"1"8 ions/cm"2, a return to the dependence ρ(T)~T"2 is observed. - Highlights: • The samples at high dose of ion irradiation become more homogeneous. • Gigantic increase in density of the samples (twice as much) is observed. • Ferromagnetism in large Fe–Cr clusters is restored. • Ferromagnetism of Fe–Cr clusters suppresses local superconductivity in them. • The participation of quantum defects in scattering of electrons is returned.

  10. Mechanisms of Acceleration and Retardation of Water Dynamics by Ions

    Czech Academy of Sciences Publication Activity Database

    Stirnemann, G.; Wernersson, Erik; Jungwirth, Pavel; Laage, D.

    2013-01-01

    Roč. 135, č. 32 (2013), s. 11824-11831 ISSN 0002-7863 R&D Projects: GA ČR GBP208/12/G016 Grant - others:European Research Council(XE) FP7-279977 Institutional support: RVO:61388963 Keywords : ions * water * molecular dynamics * NMR * IR Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 11.444, year: 2013

  11. Pulse radiolysis of water by energetic heavy ion

    International Nuclear Information System (INIS)

    Taguchi, M.; Sugo, Y.; Iwamatsu, K.; Yamaguchi, M.; Katsumura, Y.

    2011-01-01

    Complete text of publication follows. Water radiolysis is a fundamental process governing radiation effects in various aspects. Degree of water molecule decomposition depends on the type and LET (Linear Energy Transfer) value of radiations. However, the degradation of water molecules by α-particle has not been clearly understood. In this study, we aimed to clarify the reaction behavior of the groundwater induced by of α-particles from high-level radioactive waste (HLW) in the geological disposal environment. α-radiolysis of water was investigated by use of high energy helium ions accelerated by the AVF cyclotron in TIARA facility, JAEA/Takasaki. The pulsed He ion irradiation technique and online time resolved absorbance measurement system was investigated for direct observation of chemical reactions of transient species produced by irradiations. Hydroxyl (OH) radical is the most important species for reactions in aqueous samples because of its high reactivity and formation yield. NaCl was selected as a probe reagent for the OH radical produced by the irradiation with He ion, and dissolved in pure water. Because 50 MeV He ion has the penetration range at 1.5 mm in water, the sample cell has the thickness of 2 mm, and 50 μm glass windows on the top and bottom for preventing energy loss of the incident ions and measuring the absorbance. The transient absorbance was recorded for the aqueous NaCl solutions using semiconductor LASER diode at 375 nm as a probe light source. ClOH - was formed by the reaction of the OH radical with Cl - . The absorbance of ClOH - increased within the irradiation pulse width, and then decreased gradually. The formation yield of ClOH - which was estimated from the peak absorbance value, increased with the solute concentration. Precise analyses of chemical reactions occurred in track will be discussed at the presentation. This study is a part of the project on geological disposal funded by the Ministry of Economy, Trade and Industry, Japan

  12. Electron impact ionization of size selected hydrogen clusters (H2)N: ion fragment and neutral size distributions.

    Science.gov (United States)

    Kornilov, Oleg; Toennies, J Peter

    2008-05-21

    Clusters consisting of normal H2 molecules, produced in a free jet expansion, are size selected by diffraction from a transmission nanograting prior to electron impact ionization. For each neutral cluster (H2)(N) (N=2-40), the relative intensities of the ion fragments Hn+ are measured with a mass spectrometer. H3+ is found to be the most abundant fragment up to N=17. With a further increase in N, the abundances of H3+, H5+, H7+, and H9+ first increase and, after passing through a maximum, approach each other. At N=40, they are about the same and more than a factor of 2 and 3 larger than for H11+ and H13+, respectively. For a given neutral cluster size, the intensities of the ion fragments follow a Poisson distribution. The fragmentation probabilities are used to determine the neutral cluster size distribution produced in the expansion at a source temperature of 30.1 K and a source pressure of 1.50 bar. The distribution shows no clear evidence of a magic number N=13 as predicted by theory and found in experiments with pure para-H2 clusters. The ion fragment distributions are also used to extract information on the internal energy distribution of the H3+ ions produced in the reaction H2+ + H2-->H3+ +H, which is initiated upon ionization of the cluster. The internal energy is assumed to be rapidly equilibrated and to determine the number of molecules subsequently evaporated. The internal energy distribution found in this way is in good agreement with data obtained in an earlier independent merged beam scattering experiment.

  13. Probing ion-specific effects on aqueous acetate solutions: Ion pairing versus water structure modifications

    Directory of Open Access Journals (Sweden)

    Tristan Petit

    2014-05-01

    Full Text Available The effect of monovalent cations (Li+, K+, NH4+, Na+ on the water structure in aqueous chloride and acetate solutions was characterized by oxygen K-edge X-ray absorption spectroscopy (XAS, X-ray emission spectroscopy, and resonant inelastic X-ray scattering (RIXS of a liquid microjet. We show ion- and counterion dependent effects on the emission spectra of the oxygen K-edge, which we attribute to modifications of the hydrogen bond network of water. For acetates, ion pairing with carboxylates was also probed selectively by XAS and RIXS. We correlate our experimental results to speciation data and to the salting-out properties of the cations.

  14. 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)

  15. 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 ...

  16. 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.

  17. Spectroscopic Observation of Water-Mediated Deformation of the CARBOXYLATE-M2+ (M= Mg, Ca) Contact Ion Pair

    Science.gov (United States)

    Kelleher, Patrick J.; DePalma, Joseph W.; Johnson, Mark

    2016-06-01

    The binding of alkaline earth dications to the biologically relevant carboxylate ligand has previously been studied using vibrational sum frequency generation (VSFG) spectroscopy of the air-water interface, infrared multiple photon dissociation (IRMPD) spectroscopy of clusters, and DFT methods. These results suggest the presence of both monodentate and bidentate binding motifs of the M2+ ions to the cayboxyl head groups depending on the extent of solvation. We revisit these systems using vibrational predissociation spectroscopy to measure the gas-phase vibrational spectra of the D2-tagged microhydrated [MgOAc(H2O)n=1-5]+ and [CaOAc(H2O)n=1-6]+ clusters. The spectra show that [MgOAc(H2O)n]+ switches from bidentate to monodentate binding promptly at n = 5, while [CaOAc(H2O)n]+ retains its bidentate attachment such that the sixth water molecule initiates the second solvation shell. The difference in binding behavior between these two divalent metal ions is analyzed in the context of the local acidity of the solvent water molecules and the strength of the metal-carboxylate and metal-water interactions. This cluster study provides insight into the chemical physics underlying the unique and surprising impacts of Mg2+ and Ca2+ on the chemistry mediated by sea spray aerosols. Funding for this work was provided by the NSF's Center for Aerosol Impacts on Climate and the Environment.

  18. Chromate ion-exchange study for cooling water

    International Nuclear Information System (INIS)

    Sengupta, A.K.

    1985-01-01

    In spite of high chromate selectivity, the ion-exchange process for Cr(IV) recovery from cooling tower blowdown is yet to be commercially popular. Possible degradation of the ion-exchange resin by the oxidative action of Cr(IV) during ion exchange has been considered as the prime obstacle. Resins have been manufactured with fairly acceptable properties to withstand both physical attrition and chemical oxidation. Demonstrated during the course of this research is early, gradual Cr(VI) breakthrough during fixed-bed column runs at acidic pH in the presence of competing sulfate and chloride anions. The advantage of high chromate selectivity is essentially lost due to the early Cr(VI) breakthrough because the column runs are always terminated after a pre-determined level of Cr(VI) has appeared in the treated water. Experimental results provide sufficient evidence that this is not due to poor column kinetics or electrolyte penetration. The chromate ion-exchange mechanism has been investigated in order to explain the foregoing anomalies for the chromate-exchange process. The knowledge of chromate ion-exchange mechanism has been used to overcome the shortcoming of gradual Cr(VI) breakthrough. This study shows that: (a) a continuous counter-current ion-exchange system theoretically offers much higher Cr(VI) removal capacity compared to conventional single-unit fixed-bed system for any pre-determined level of Cr(VI) breakthrough; (b) by modifying the resin composition, the gradual Cr(VI) breakthrough can be greatly eliminated

  19. Spatial distribution of ion energy related on electron density in a plasma channel generated in gas clusters by a femtosecond laser

    International Nuclear Information System (INIS)

    Nam, S. M.; Han, J. M.; Cha, Y. H.; Lee, Y. W.; Rhee, Y. J.; Cha, H. K.

    2008-01-01

    Neutron generation through Coulomb explosion of deuterium contained gas clusters is known as one of the very effective methods to produce fusion neutrons using a table top terawatt laser. The energy of ions produced through Coulomb explosions is very important factor to generate neutrons efficiently. Until the ion energy reaches around∼MeV level, the D D fusion reaction probability increases exponentially. The understanding of laser beam propagation and laser energy deposition in clusters is very important to improve neutron yields. As the laser beam propagates through clusters medium, laser energy is absorbed in clusters by ionization of molecules consisting clusters. When the backing pressure of gas increases, the average size of clusters increases and which results in higher energy absorption and earlier termination of laser propagation. We first installed a Michelson interferometer to view laser beam traces in a cluster plume and to measure spatial electron density profiles of a plasma channel which was produced by a laser beam. And then we measured the energy of ions distributed along the plasma channel with a translating slit to select ions from narrow parts of a plasma channel. In our experiments, methane gas was used to produce gas clusters at a room temperature and the energy distribution of proton ions for different gas backing pressure were measured by the time of flight method using dual micro channel plates. By comparing the distribution of ion energies and electron densities, we could understand the condition for effective laser energy delivery to clusters

  20. Gas cluster ion beam for the characterization of organic materials in submarine basalts as Mars analogs

    International Nuclear Information System (INIS)

    Sano, Naoko; Barlow, Anders J.; Cumpson, Peter J.; Purvis, Graham W. H.; Abbott, Geoffrey D.; Gray, Neil N. D.

    2016-01-01

    The solar system contains large quantities of organic compounds that can form complex molecular structures. The processing of organic compounds by biological systems leads to molecules with distinctive structural characteristics; thus, the detection and characterization of organic materials could lead to a high degree of confidence in the existence of extra-terrestrial life. Given the nature of the surface of most planetary bodies in the solar system, evidence of life is more likely to be found in the subsurface where conditions are more hospitable. Basalt is a common rock throughout the solar system and the primary rock type on Mars and Earth. Basalt is therefore a rock type that subsurface life might exploit and as such a suitable material for the study of methods required to detect and analyze organic material in rock. Telluric basalts from Earth represent an analog for extra-terrestrial rocks where the indigenous organic matter could be analyzed for molecular biosignatures. This study focuses on organic matter in the basalt with the use of surface analysis techniques utilizing Ar gas cluster ion beams (GCIB); time of flight secondary ion mass spectrometry (ToF-SIMS), and x-ray photoelectron spectroscopy (XPS), to characterize organic molecules. Tetramethylammonium hydroxide (TMAH) thermochemolysis was also used to support the data obtained using the surface analysis techniques. The authors demonstrate that organic molecules were found to be heterogeneously distributed within rock textures. A positive correlation was observed to exist between the presence of microtubule textures in the basalt and the organic compounds detected. From the results herein, the authors propose that ToF-SIMS with an Ar GCIB is effective at detecting organic materials in such geological samples, and ToF-SIMS combined with XPS and TMAH thermochemolysis may be a useful approach in the study of extra-terrestrial organic material and life.

  1. Gas cluster ion beam for the characterization of organic materials in submarine basalts as Mars analogs

    Energy Technology Data Exchange (ETDEWEB)

    Sano, Naoko, E-mail: naoko.sano@ncl.ac.uk; Barlow, Anders J.; Cumpson, Peter J. [National EPSRC XPS Users' Service (NEXUS), School of Mechanical and Systems Engineering, Stephenson Building, Newcastle University, Newcastle-upon-Tyne NE1 7RU (United Kingdom); Purvis, Graham W. H.; Abbott, Geoffrey D.; Gray, Neil N. D. [School of Civil Engineering and Geosciences, Devonshire Building, Newcastle University, Newcastle-upon-Tyne NE1 7RU (United Kingdom)

    2016-07-15

    The solar system contains large quantities of organic compounds that can form complex molecular structures. The processing of organic compounds by biological systems leads to molecules with distinctive structural characteristics; thus, the detection and characterization of organic materials could lead to a high degree of confidence in the existence of extra-terrestrial life. Given the nature of the surface of most planetary bodies in the solar system, evidence of life is more likely to be found in the subsurface where conditions are more hospitable. Basalt is a common rock throughout the solar system and the primary rock type on Mars and Earth. Basalt is therefore a rock type that subsurface life might exploit and as such a suitable material for the study of methods required to detect and analyze organic material in rock. Telluric basalts from Earth represent an analog for extra-terrestrial rocks where the indigenous organic matter could be analyzed for molecular biosignatures. This study focuses on organic matter in the basalt with the use of surface analysis techniques utilizing Ar gas cluster ion beams (GCIB); time of flight secondary ion mass spectrometry (ToF-SIMS), and x-ray photoelectron spectroscopy (XPS), to characterize organic molecules. Tetramethylammonium hydroxide (TMAH) thermochemolysis was also used to support the data obtained using the surface analysis techniques. The authors demonstrate that organic molecules were found to be heterogeneously distributed within rock textures. A positive correlation was observed to exist between the presence of microtubule textures in the basalt and the organic compounds detected. From the results herein, the authors propose that ToF-SIMS with an Ar GCIB is effective at detecting organic materials in such geological samples, and ToF-SIMS combined with XPS and TMAH thermochemolysis may be a useful approach in the study of extra-terrestrial organic material and life.

  2. Ion collision-induced chemistry in pure and mixed loosely bound clusters of coronene and C60 molecules.

    Science.gov (United States)

    Domaracka, Alicja; Delaunay, Rudy; Mika, Arkadiusz; Gatchell, Michael; Zettergren, Henning; Cederquist, Henrik; Rousseau, Patrick; Huber, Bernd A

    2018-05-23

    Ionization, fragmentation and molecular growth have been studied in collisions of 22.5 keV He2+- or 3 keV Ar+-projectiles with pure loosely bound clusters of coronene (C24H12) molecules or with loosely bound mixed C60-C24H12 clusters by using mass spectrometry. The heavier and slower Ar+ projectiles induce prompt knockout-fragmentation - C- and/or H-losses - from individual molecules and highly efficient secondary molecular growth reactions before the clusters disintegrate on picosecond timescales. The lighter and faster He2+ projectiles have a higher charge and the main reactions are then ionization by ions that are not penetrating the clusters. This leads mostly to cluster fragmentation without molecular growth. However, here penetrating collisions may also lead to molecular growth but to a much smaller extent than with 3 keV Ar+. Here we present fragmentation and molecular growth mass distributions with 1 mass unit resolution, which reveals that the same numbers of C- and H-atoms often participate in the formation and breaking of covalent bonds inside the clusters. We find that masses close to those with integer numbers of intact coronene molecules, or with integer numbers of both intact coronene and C60 molecules, are formed where often one or several H-atoms are missing or have been added on. We also find that super-hydrogenated coronene is formed inside the clusters.

  3. Observation of the inhomogeneous spatial distribution of MeV ions accelerated by the hydrodynamic ambipolar expansion of clusters

    International Nuclear Information System (INIS)

    Kanasaki, Masato; Jinno, Satoshi; Sakaki, Hironao; Faenov, Anatoly Ya.; Pikuz, Tatiana A.; Nishiuchi, Mamiko; Kiriyama, Hiromitsu; Kando, Masaki; Sugiyama, Akira; Kondo, Kiminori; Matsui, Ryutaro; Kishimoto, Yasuaki; Morishima, Kunihiro; Watanabe, Yukinobu; Scullion, Clare; Smyth, Ashley G.; Alejo, Aaron; Doria, Domenico; Kar, Satyabrata; Borghesi, Marco

    2015-01-01

    An inhomogeneous spatial distribution of laser accelerated carbon/oxygen ions produced via the hydrodynamic ambipolar expansion of CO_2 clusters has been measured by using CR-39 detectors. An inhomogeneous etch pits spatial distribution has appeared on the etched CR-39 detector installed on the laser propagation direction, while homogeneous ones are appeared on those installed at 45° and 90° from the laser propagation direction. From the range of ions in CR-39 obtained by using the multi-step etching technique, the averaged energies of carbon/oxygen ions for all directions are determined as 0.78 ± 0.09 MeV/n. The number of ions in the laser propagation direction is about 1.5 times larger than those in other directions. The inhomogeneous etch pits spatial distribution in the laser propagation direction could originate from an ion beam collimation and modulation by the effect of electromagnetic structures created in the laser plasma. - Highlights: • A spatial distribution of ions due to hydrodynamic ambipolar expansion is measured. • The homogeneous ion energy distribution of 0.78 ± 0.09 MeV/n is measured by CR-39. • The number of ions in the laser axis is about 1.5 times larger than other directions.

  4. Reference masses for precision mass spectrometry design and implementation of a Pierce geometry to the cluster Ion source at ISOLTRAP

    CERN Document Server

    Lommen, Jonathan

    At the mass spectrometer ISOLTRAP carbon clusters ($^{12}$Cn, 1$\\leqslant$n$\\leqslant$25) are provided as reference masses, which are of particular importance in higher mass ranges (m $\\geqslant$ 200u). In this mass range the measurlment uncertainty is increasingly dominated by the difference of the reference mass and the mass of the ion of interest. Using carbon clusters instead of the common $^{133}$Cs ions, this difference decreases. The carbon clusters are produced in a laser ion source which has been improved in the frame of this thesis. The fluctuations of the count rate have been investigated as a function of the laser energy. Furthermore, the energy density at the target has been increased by implementation of a telescope into the laser beam line, which leads to a more narrow energy distribution of the ions. Through the exact adjustment of timing and length of a pulsed cavity an energy range with constant count rate could be selected. In order to provide ideal starting conditions during and after the ...

  5. Ionisation and dissociation of water induced by swift multicharged ions; Etude de l'ionisation et de la dissociation d'H{sub 2}O induites par collision avec des ions multicharges rapides

    Energy Technology Data Exchange (ETDEWEB)

    Legendre, S

    2006-02-15

    Ionization and dissociation of water molecules and water clusters induced by 11.7 MeV/A Ni{sup 25+} ions were carried out by imaging techniques. Branching ratios, ionisation cross sections and Kinetic Energy Released distributions have been measured together with fragmentation dynamics studies. Multiple ionization represents approximately 30% of the ionizing events. Double ionization produces in significant way atomic oxygen, considered as a possible precursor of the large production of HO{sub 2} radical in liquid water radiolysis by ions of high Linear Energy Transfer. We evidence a strong selectivity of bond breakage in the case of ion-induced HOD fragmentation. Once the molecule doubly ionized, the breakage of the O-H bond is found 6.5 times more probable than that of the O-D bond. A semi-classical calculation simulating the fragmentation dynamics on the potential energy surface of the ground-state of di-cation H{sub 2}O{sup 2+} makes possible to as well reproduce the preferential nature of the breakage of the O-H bond as the position and the shift of the kinetic energy distributions. First results concerning interaction with water clusters are also reported. Measurements in coincidence are carried out giving access to correlation, with the distributions in energy and angle of the emitted fragments. Mass spectrum points fast intra-cluster proton transfer, leading to the emission of protonated clusters. (author)

  6. Smart darting diffusion Monte Carlo: Applications to lithium ion-Stockmayer clusters

    International Nuclear Information System (INIS)

    Christensen, H. M.; Jake, L. C.; Curotto, E.

    2016-01-01

    In a recent investigation [K. Roberts et al., J. Chem. Phys. 136, 074104 (2012)], we have shown that, for a sufficiently complex potential, the Diffusion Monte Carlo (DMC) random walk can become quasiergodic, and we have introduced smart darting-like moves to improve the sampling. In this article, we systematically characterize the bias that smart darting moves introduce in the estimate of the ground state energy of a bosonic system. We then test a simple approach to eliminate completely such bias from the results. The approach is applied for the determination of the ground state of lithium ion-n–dipoles clusters in the n = 8–20 range. For these, the smart darting diffusion Monte Carlo simulations find the same ground state energy and mixed-distribution as the traditional approach for n < 14. In larger systems we find that while the ground state energies agree quantitatively with or without smart darting moves, the mixed-distributions can be significantly different. Some evidence is offered to conclude that introducing smart darting-like moves in traditional DMC simulations may produce a more reliable ground state mixed-distribution.

  7. Smart darting diffusion Monte Carlo: Applications to lithium ion-Stockmayer clusters

    Energy Technology Data Exchange (ETDEWEB)

    Christensen, H. M.; Jake, L. C.; Curotto, E., E-mail: curotto@arcadia.edu [Department of Chemistry and Physics, Arcadia University, Glenside, Pennsylvania 19038-3295 (United States)

    2016-05-07

    In a recent investigation [K. Roberts et al., J. Chem. Phys. 136, 074104 (2012)], we have shown that, for a sufficiently complex potential, the Diffusion Monte Carlo (DMC) random walk can become quasiergodic, and we have introduced smart darting-like moves to improve the sampling. In this article, we systematically characterize the bias that smart darting moves introduce in the estimate of the ground state energy of a bosonic system. We then test a simple approach to eliminate completely such bias from the results. The approach is applied for the determination of the ground state of lithium ion-n–dipoles clusters in the n = 8–20 range. For these, the smart darting diffusion Monte Carlo simulations find the same ground state energy and mixed-distribution as the traditional approach for n < 14. In larger systems we find that while the ground state energies agree quantitatively with or without smart darting moves, the mixed-distributions can be significantly different. Some evidence is offered to conclude that introducing smart darting-like moves in traditional DMC simulations may produce a more reliable ground state mixed-distribution.

  8. Evidence for nano-Si clusters in amorphous SiO anode materials for rechargeable Li-ion batteries

    International Nuclear Information System (INIS)

    Sepehri-Amin, H.; Ohkubo, T.; Kodzuka, M.; Yamamura, H.; Saito, T.; Iba, H.; Hono, K.

    2013-01-01

    Atom probe tomography and high resolution transmission electron microscopy have shown the presence of nano-sized amorphous Si clusters in non-disproportionated amorphous SiO powders are under consideration for anode materials in Li-ion batteries. After Li insertion/extraction, no change was found in the chemistry and structure of the Si clusters. However, Li atoms were found to be trapped at the amorphous SiO phase after Li insertion/extraction, which may be attributed to the large capacity fade after the first charge/discharge cycle

  9. 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.

  10. Alkali metal ion-proton exchange equilibria and water sorption studies on nafon 117 membrane and dowex 50 W exchange resins: effect of long storage or aging

    International Nuclear Information System (INIS)

    Ramkumar, Jayshree; Venkataramani, B.

    2004-09-01

    Alkali metal ion -H + exchanges on Nafion 117 membrane treated differently, Dowex 50 W x 4 and Dowex 50 W x 8 resins have been studied at a total ionic strength of 0.1 mol dm -3 . The water sorption isotherms of these exchangers in different ionic forms generated over the entire range of water activity, have been analysed by the D'Arcy and Watt equation (DWE). Water sorption studies have shown that the physical structure of the exchangers have changed due to long -storage or aging, resulting in poorer water sorption and even formation of pores in the case of Dowex 50 W x 8 resin. As a result, the counter ions in the exchangers are not hydrated and the water is present in a free form, albeit structured, in the resin phase. The selectivity sequence for the alkali metal ions with reference to the H + (Li + + + ) for the exchangers used in the present study is in accordance with that reported in the literature for the ionomers having sulphonic acid as the functional group. In view of the absence of hydration of the cations in the resin phase, the driving force for the selectivity of the cation, namely, the net gain in entropy, is expected to come from the loss of structured water during the exchange process. Pre treating the Nafion 117 membrane with boiling acid solution activates the clustered region of the membrane in the H + form, while pretreatment with boiling water expands the non-ionic domain (the region connecting the clusters). These modifications influence the state of water present in the Nafion 117 membrane and the ion exchange equilibria. As a result of long storage or aging, the ion exchangers lose their elasticity or swelling characteristics. The results obtained in the present study indicate that in aged materials, the ionogenic groups are existing as isolated ion -pairs rather than in a clustered morphology. (author)

  11. Infrared spectroscopy of ionic clusters

    International Nuclear Information System (INIS)

    Price, J.M.

    1990-11-01

    This thesis describes new experiments wherein the infrared vibrational predissociation spectra of a number of mass-selected ionic cluster systems have been obtained and analyzed in the 2600 to 4000 cm -1 region. The species studied include: the hydrated hydronium ions, H 3 O + (H 2 O) 3 -10 , ammoniated ammonium ions, NH 4 + (NH 3 ) 1 -10 and cluster ions involving both water and ammonia around an ammonium ion core, (mixed clusters) NH 4 + (NH 3 ) n (H 2 O) m (n+m=4). In each case, the spectra reveal well resolved structures that can be assigned to transitions arising from the vibrational motions of both the ion core of the clusters and the surrounding neutral solvent molecules. 154 refs., 19 figs., 8 tabs

  12. Infrared spectroscopy of ionic clusters

    Energy Technology Data Exchange (ETDEWEB)

    Price, J.M. (California Univ., Berkeley, CA (USA). Dept. of Chemistry Lawrence Berkeley Lab., CA (USA))

    1990-11-01

    This thesis describes new experiments wherein the infrared vibrational predissociation spectra of a number of mass-selected ionic cluster systems have been obtained and analyzed in the 2600 to 4000 cm{sup {minus}1} region. The species studied include: the hydrated hydronium ions, H{sub 3}O{sup +} (H{sub 2}O){sub 3 {minus}10}, ammoniated ammonium ions, NH{sub 4}{sup +}(NH{sub 3}){sub 1 {minus}10} and cluster ions involving both water and ammonia around an ammonium ion core, (mixed clusters) NH{sub 4}{sup +}(NH{sub 3}){sub n}(H{sub 2}O){sub m} (n+m=4). In each case, the spectra reveal well resolved structures that can be assigned to transitions arising from the vibrational motions of both the ion core of the clusters and the surrounding neutral solvent molecules. 154 refs., 19 figs., 8 tabs.

  13. Evidence for radical anion formation during liquid secondary ion mass spectrometry analysis of oligonucleotides and synthetic oligomeric analogues: a deconvolution algorithm for molecular ion region clusters.

    Science.gov (United States)

    Laramée, J A; Arbogast, B; Deinzer, M L

    1989-10-01

    It is shown that one-electron reduction is a common process that occurs in negative ion liquid secondary ion mass spectrometry (LSIMS) of oligonucleotides and synthetic oligonucleosides and that this process is in competition with proton loss. Deconvolution of the molecular anion cluster reveals contributions from (M-2H).-, (M-H)-, M.-, and (M + H)-. A model based on these ionic species gives excellent agreement with the experimental data. A correlation between the concentration of species arising via one-electron reduction [M.- and (M + H)-] and the electron affinity of the matrix has been demonstrated. The relative intensity of M.- is mass-dependent; this is rationalized on the basis of base-stacking. Base sequence ion formation is theorized to arise from M.- radical anion among other possible pathways.

  14. 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

  15. Reactions of metal ions and their clusters in the gas phase using laser ionization: ion cyclotron resonance spectroscopy

    International Nuclear Information System (INIS)

    Freiser, B.S.

    1981-04-01

    Two subjects are discussed in this report: advances in proposed studies on metal ion chemistry and expansion of laboratory facilities. The development of a combined pulsed laser source-ion cyclotron resonance spectrometer has proven to be a convenient and powerful method for generating metal ions and for studying their subsequent chemistry in the gas phase. The main emphasis of this research has been on the application of metal ions as a selective chemical ionization reagents and progress in this area are discussed. The goal is to identify trends in reactivity i.e. mechanisms useful in interpreting the chemical ionization spectra of unknown compounds and to test for the functional group selectivity of the various metal ions. The feasibility of these goals have been demonstrated in extensive studies on Cu + with esters and ketones, on Fe + with ethers, ketones, and hydrocarbons, and on Ti + with hydrocarbons. In addition, preliminary results on sulfur containing compounds and on a variety of other metallic ions have been obtained. Laboratory facilities were expanded from one ion cyclotron resonance (ICR) spectrometer to two, plus a third instrument the Fourier Transform Ion Cyclotron Resonance (FTICR) spectrometer

  16. 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)...

  17. 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.

  18. Water Uptake Profile In a Model Ion-Exchange Membrane: Conditions For Water-Rich Channels

    Science.gov (United States)

    2014-12-01

    these issues, more research is needed to improve their performance. Aqueous alkaline electrolytes such as potassium hydroxide (KOH) trace their begin...1.2 Water distribution Motivation Hydroxide ion transport through the membrane is fundamentally dependent on the amount and distribution of water...hydrophilic-to-hydrophobic ratio, for several reasons. First, this is the case for Nafion, the gold standard for PEM membranes; its unique pore structure

  19. Ion Chromatography-on-a-chip for Water Quality Analysis

    Science.gov (United States)

    Kidd, R. D.; Noell, A.; Kazarians, G.; Aubrey, A. D.; Scianmarello, N.; Tai, Y.-C.

    2015-01-01

    We report progress towards developing a Micro-Electro-Mechanical Systems (MEMS)- based ion chromatograph (IC) for crewed spacecraft water analysis. This IC-chip is an offshoot of a NASA-funded effort to produce a high performance liquid chromatograph (HPLC)-chip. This HPLC-chip system would require a desalting (i.e. ion chromatography) step. The complete HPLC instrument consists of the Jet Propulsion Labortory's (JPL's) quadrupole ion trap mass spectrometer integrated with a state-of-the-art MEMS liquid chromatograph (LC) system developed by the California Institute of Technology's (Caltech's) Micromachining Laboratory. The IC version of the chip consist of an electrolysis-based injector, a separation column, two electrolysis pumps for gradient generation, mixer, and a built-in conductivity detector. The HPLC version of the chip also includes a nanospray tip. The low instrument mass, coupled with its high analytical capabilities, makes the LC chip ideally suitable for wide range of applications such as trace contaminant, inorganic analytical science and, when coupled to a mass spectrometer, a macromolecular detection system for either crewed space exploration vehicles or robotic planetary missions.

  20. Magnetospheric ion sputtering and water ice grain size at Europa

    Science.gov (United States)

    Cassidy, T. A.; Paranicas, C. P.; Shirley, J. H.; Dalton, J. B., III; Teolis, B. D.; Johnson, R. E.; Kamp, L.; Hendrix, A. R.

    2013-03-01

    We present the first calculation of Europa's sputtering (ion erosion) rate as a function of position on Europa's surface. We find a global sputtering rate of 2×1027 H2O s-1, some of which leaves the surface in the form of O2 and H2. The calculated O2 production rate is 1×1026 O2 s-1, H2 production is twice that value. The total sputtering rate (including all species) peaks at the trailing hemisphere apex and decreases to about 1/3rd of the peak value at the leading hemisphere apex. O2 and H2 sputtering, by contrast, is confined almost entirely to the trailing hemisphere. Most sputtering is done by energetic sulfur ions (100s of keV to MeV), but most of the O2 and H2 production is done by cold oxygen ions (temperature ∼ 100 eV, total energy ∼ 500 eV). As a part of the sputtering rate calculation we compared experimental sputtering yields with analytic estimates. We found that the experimental data are well approximated by the expressions of Famá et al. for ions with energies less than 100 keV (Famá, M., Shi, J., Baragiola, R.A., 2008. Sputtering of ice by low-energy ions. Surf. Sci. 602, 156-161), while the expressions from Johnson et al. fit the data best at higher energies (Johnson, R.E., Burger, M.H., Cassidy, T.A., Leblanc, F., Marconi, M., Smyth, W.H., 2009. Composition and Detection of Europa's Sputter-Induced Atmosphere, in: Pappalardo, R.T., McKinnon, W.B., Khurana, K.K. (Eds.), Europa. University of Arizona Press, Tucson.). We compare the calculated sputtering rate with estimates of water ice regolith grain size as estimated from Galileo Near-Infrared Mapping Spectrometer (NIMS) data, and find that they are strongly correlated as previously suggested by Clark et al. (Clark, R.N., Fanale, F.P., Zent, A.P., 1983. Frost grain size metamorphism: Implications for remote sensing of planetary surfaces. Icarus 56, 233-245.). The mechanism responsible for the sputtering rate/grain size link is uncertain. We also report a surface composition estimate using

  1. Size effects in van der Waals clusters studied by spin and angle-resolved electron spectroscopy and multi-coincidence ion imaging

    International Nuclear Information System (INIS)

    Rolles, D; Pesic, Z D; Zhang, H; Bilodeau, R C; Bozek, J D; Berrah, N

    2007-01-01

    We have studied the valence and inner-shell photoionization of free rare-gas clusters by means of angle and spin resolved photoelectron spectroscopy and momentum resolving electron-multi-ion coincidence spectroscopy. The electron measurements probe the evolution of the photoelectron angular distribution and spin polarization parameters as a function of photon energy and cluster size, and reveal a strong cluster size dependence of the photoelectron angular distributions in certain photon energy regions. In contrast, the spin polarization parameter of the cluster photoelectrons is found to be very close to the atomic value for all covered photon energies and cluster sizes. The ion imaging measurements, which probe the fragmentation dynamics of multiply charged van der Waals clusters, also exhibit a pronounced cluster size dependence

  2. 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.

  3. 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.

  4. 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.

  5. 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

  6. Absolute single-ion solvation free energy scale in methanol determined by the lithium cluster-continuum approach.

    Science.gov (United States)

    Pliego, Josefredo R; Miguel, Elizabeth L M

    2013-05-02

    Absolute solvation free energy of the lithium cation in methanol was calculated by the cluster-continuum quasichemical theory of solvation. Clusters with up to five methanol molecules were investigated using X3LYP, MP2, and MP4 methods with DZVP, 6-311+G(2df,2p), TZVPP+diff, and QZVPP+diff basis sets and including the cluster solvation through the PCM and SMD continuum models. Our calculations have determined a value of -118.1 kcal mol(-1) for the solvation free energy of the lithium, in close agreement with a value of -116.6 kcal mol(-1) consistent with the TATB assumption. Using data of solvation and transfer free energy of a pair of ions, electrode potentials and pKa, we have obtained the solvation free energy of 25 ions in methanol. Our analysis leads to a value of -253.6 kcal mol(-1) for the solvation free energy of the proton, which can be compared with the value of -263.5 kcal mol(-1) obtained by Kelly et al. using the cluster pair approximation. Considering that this difference is due to the methanol surface potential, we have estimated that it corresponds to -0.429 V.

  7. 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.

  8. 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.

  9. Reactivity Control of Rhodium Cluster Ions by Alloying with Tantalum Atoms.

    Science.gov (United States)

    Mafuné, Fumitaka; Tawaraya, Yuki; Kudoh, Satoshi

    2016-02-18

    Gas phase, bielement rhodium and tantalum clusters, RhnTam(+) (n + m = 6), were prepared by the double laser ablation of Rh and Ta rods in He carrier gas. The clusters were introduced into a reaction gas cell filled with nitric oxide (NO) diluted with He and were subjected to collisions with NO and He at room temperature. The product species were observed by mass spectrometry, demonstrating that the NO molecules were sequentially adsorbed on the RhnTam(+) clusters to form RhnTam(+)NxOx (x = 1, 2, 3, ...) species. In addition, oxide clusters, RhnTam(+)O2, were also observed, suggesting that the NO molecules were dissociatively adsorbed on the cluster, the N atoms migrated on the surface to form N2, and the N2 molecules were released from RhnTam(+)N2O2. The reactivity, leading to oxide formation, was composition dependent: oxide clusters were dominantly formed for the bielement clusters containing both Rh and Ta atoms, whereas such clusters were hardly formed for the single-element Rhn(+) and Tam(+) clusters. DFT calculations indicated that the Ta atoms induce dissociation of NO on the clusters by lowering the dissociation energy, whereas the Rh atoms enable release of N2 by lowering the binding energy of the N atoms on the clusters.

  10. 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.

  11. Revisit the landscape of protonated water clusters H+(H2O)n with n = 10-17: An ab initio global search

    Science.gov (United States)

    Shi, Ruili; Li, Keyao; Su, Yan; Tang, Lingli; Huang, Xiaoming; Sai, Linwei; Zhao, Jijun

    2018-05-01

    Using a genetic algorithm incorporated with density functional theory, we explore the ground state structures of protonated water clusters H+(H2O)n with n = 10-17. Then we re-optimize the isomers at B97-D/aug-cc-pVDZ level of theory. The extra proton connects with a H2O molecule to form a H3O+ ion in all H+(H2O)10-17 clusters. The lowest-energy structures adopt a monocage form at n = 10-16 and core-shell structure at n = 17 based on the MP2/aug-cc-pVTZ//B97-D/aug-cc-pVDZ+ZPE single-point-energy calculation. Using second-order vibrational perturbation theory, we further calculate the infrared spectra with anharmonic correction for the ground state structures of H+(H2O)10-17 clusters at the PBE0/aug-cc-pVDZ level. The anharmonic correction to the spectra is crucial since it reproduces the experimental results quite well. The extra proton weakens the O-H bond strength in the H3O+ ion since the Wiberg bond order of the O-H bond in the H3O+ ion is smaller than that in H2O molecules, which causes a red shift of the O-H stretching mode in the H3O+ ion.

  12. Ion-Exclusion Chromatography for Analyzing Organics in Water

    Science.gov (United States)

    Sauer, Richard; Rutz, Jeffrey A.; Schultz, John R.

    2006-01-01

    A liquid-chromatography technique has been developed for use in the quantitative analysis of urea (and of other nonvolatile organic compounds typically found with urea) dissolved in water. The technique involves the use of a column that contains an ion-exclusion resin; heretofore, this column has been sold for use in analyzing monosaccharides and food softeners, but not for analyzing water supplies. The prior technique commonly used to analyze water for urea content has been one of high-performance liquid chromatography (HPLC), with reliance on hydrophobic interactions between analytes in a water sample and long-chain alkyl groups bonded to an HPLC column. The prior technique has proven inadequate because of a strong tendency toward co-elution of urea with other compounds. Co-elution often causes the urea and other compounds to be crowded into a narrow region of the chromatogram (see left part of figure), thereby giving rise to low chromatographic resolution and misidentification of compounds. It is possible to quantitate urea or another analyte via ultraviolet- and visible-light absorbance measurements, but in order to perform such measurements, it is necessary to dilute the sample, causing a significant loss of sensitivity. The ion-exclusion resin used in the improved technique is sulfonated polystyrene in the calcium form. Whereas the alkyl-chain column used in the prior technique separates compounds on the basis of polarity only, the ion-exclusion-resin column used in the improved technique separates compounds on the basis of both molecular size and electric charge. As a result, the degree of separation is increased: instead of being crowded together into a single chromatographic peak only about 1 to 2 minutes wide as in the prior technique, the chromatographic peaks of different compounds are now separated from each other and spread out over a range about 33 minutes wide (see right part of figure), and the urea peak can readily be distinguished from the other

  13. Formation of aluminum films on silicon by ion beam deposition: a comparison with ionized cluster beam deposition

    International Nuclear Information System (INIS)

    Zuhr, R.A.; Haynes, T.E.; Galloway, M.D.; Tanaka, S.; Yamada, A.; Yamada, I.

    1991-01-01

    The direct ion beam deposition (IBD) technique has been used to study the formation of oriented aluminum films on single crystal silicon substrates. In the IBD process, thin film growth is accomplished by decelerating a magnetically analyzed ion beam to low energies (10-200 eV) for direct deposition onto the substrate under UHV conditions. The aluminum-on-silicon system is one which has been studied extensively by ionized cluster beam (ICB) deposition. This technique has produced intriguing results for aluminum, with oriented crystalline films being formed at room temperature in spite of the 25% mismatch in lattice constant between aluminum and silicon. In this work, we have studied the formation of such films by IBD, with emphasis on the effects of ion energy, substrate temperature, and surface cleanliness. Oriented films have been grown on Si(111) at temperatures from 40 to 300degC and with ion energies of 30-120 eV per ion. Completed films were analyzed by ion scattering, X-ray diffraction, scanning-electron microscopy, and optical microscopy. Results achieved for thin films grown by IBD are comparable to those for similar films grown by ICB deposition. (orig.)

  14. Cluster-assistant generation of multiply charged atomic ions in nanosecond laser ionization of seeded methyl iodide beam

    International Nuclear Information System (INIS)

    Luo Xiaolin; Niu Dongmei; Kong Xianglei; Wen Lihua; Liang Feng; Pei Kemei; Wang Bin; Li Haiyang

    2005-01-01

    The photoionization of methyl iodide beam seeded in argon and helium is studied by time-of-flight mass spectrometry using a 25 ns, 532 nm Nd-YAG laser with intensities in the range of 2 x 10 10 -2 x 10 11 W/cm 2 . Multiply charged ions of I q+ (q = 2-3) and C 2+ with tens of eV kinetic energies have been observed when laser interacts with the middle part of the pulsed molecular beam, whose peak profiles are independent on the laser polarization directions. Strong evidences show that these ions are coming from the Coulomb explosion of multiply charged CH 3 I clusters, and laser induced inverse bremsstrahlung absorption of caged electrons plays a key role in the formation of multiply charged ions

  15. Cluster observations of the high-latitude magnetopause and cusp: initial results from the CIS ion instruments

    Directory of Open Access Journals (Sweden)

    J. M. Bosqued

    2001-09-01

    Full Text Available Launched on an elliptical high inclination orbit (apogee: 19.6 RE since January 2001 the Cluster satellites have been conducting the first detailed three-dimensional studies of the high-latitude dayside magnetosphere, including the exterior cusp, neighbouring boundary layers and magnetopause regions. Cluster satellites carry the CIS ion spectrometers that provide high-precision, 3D distributions of low-energy (<35 keV/e ions every 4 s. This paper presents the first two observations of the cusp and/or magnetopause behaviour made under different interplanetary magnetic field (IMF conditions. Flow directions, 3D distribution functions, density profiles and ion composition profiles are analyzed to demonstrate the high variability of high-latitude regions. In the first crossing analyzed (26 January 2001, dusk side, IMF-BZ < 0, multiple, isolated boundary layer, magnetopause and magnetosheath encounters clearly occurred on a quasi-steady basis for ~ 2 hours. CIS ion instruments show systematic accelerated flows in the current layer and adjacent boundary layers on the Earthward side of the magnetopause. Multi-point analysis of the magnetopause, combining magnetic and plasma data from the four Cluster spacecraft, demonstrates that oscillatory outward-inward motions occur with a normal speed of the order of ± 40 km/s; the thickness of the high-latitude current layer is evaluated to be of the order of 900–1000 km. Alfvénic accelerated flows and D-shaped distributions are convincing signatures of a magnetic reconnection occurring equatorward of the Cluster satellites. Moreover, the internal magnetic and plasma structure of a flux transfer event (FTE is analyzed in detail; its size along the magnetopause surface is ~ 12 000 km and it convects with a velocity of ~ 200 km/s. The second event analyzed (2 February 2001 corresponds to the first Cluster pass within the cusp when the IMF-BZ component was northward directed. The analysis of relevant CIS plasma

  16. Cluster observations of the high-latitude magnetopause and cusp: initial results from the CIS ion instruments

    Directory of Open Access Journals (Sweden)

    J. M. Bosqued

    Full Text Available Launched on an elliptical high inclination orbit (apogee: 19.6 RE since January 2001 the Cluster satellites have been conducting the first detailed three-dimensional studies of the high-latitude dayside magnetosphere, including the exterior cusp, neighbouring boundary layers and magnetopause regions. Cluster satellites carry the CIS ion spectrometers that provide high-precision, 3D distributions of low-energy (<35 keV/e ions every 4 s. This paper presents the first two observations of the cusp and/or magnetopause behaviour made under different interplanetary magnetic field (IMF conditions. Flow directions, 3D distribution functions, density profiles and ion composition profiles are analyzed to demonstrate the high variability of high-latitude regions. In the first crossing analyzed (26 January 2001, dusk side, IMF-BZ < 0, multiple, isolated boundary layer, magnetopause and magnetosheath encounters clearly occurred on a quasi-steady basis for ~ 2 hours. CIS ion instruments show systematic accelerated flows in the current layer and adjacent boundary layers on the Earthward side of the magnetopause. Multi-point analysis of the magnetopause, combining magnetic and plasma data from the four Cluster spacecraft, demonstrates that oscillatory outward-inward motions occur with a normal speed of the order of ± 40 km/s; the thickness of the high-latitude current layer is evaluated to be of the order of 900–1000 km. Alfvénic accelerated flows and D-shaped distributions are convincing signatures of a magnetic reconnection occurring equatorward of the Cluster satellites. Moreover, the internal magnetic and plasma structure of a flux transfer event (FTE is analyzed in detail; its size along the magnetopause surface is ~ 12 000 km and it convects with a velocity of ~ 200 km/s. The second event analyzed (2 February 2001 corresponds to the first Cluster pass within the cusp when the IMF-BZ component was northward directed. The analysis of

  17. Improved mass resolution and mass accuracy in TOF-SIMS spectra and images using argon gas cluster ion beams.

    Science.gov (United States)

    Shon, Hyun Kyong; Yoon, Sohee; Moon, Jeong Hee; Lee, Tae Geol

    2016-06-09

    The popularity of argon gas cluster ion beams (Ar-GCIB) as primary ion beams in time-of-flight secondary ion mass spectrometry (TOF-SIMS) has increased because the molecular ions of large organic- and biomolecules can be detected with less damage to the sample surfaces. However, Ar-GCIB is limited by poor mass resolution as well as poor mass accuracy. The inferior quality of the mass resolution in a TOF-SIMS spectrum obtained by using Ar-GCIB compared to the one obtained by a bismuth liquid metal cluster ion beam and others makes it difficult to identify unknown peaks because of the mass interference from the neighboring peaks. However, in this study, the authors demonstrate improved mass resolution in TOF-SIMS using Ar-GCIB through the delayed extraction of secondary ions, a method typically used in TOF mass spectrometry to increase mass resolution. As for poor mass accuracy, although mass calibration using internal peaks with low mass such as hydrogen and carbon is a common approach in TOF-SIMS, it is unsuited to the present study because of the disappearance of the low-mass peaks in the delayed extraction mode. To resolve this issue, external mass calibration, another regularly used method in TOF-MS, was adapted to enhance mass accuracy in the spectrum and image generated by TOF-SIMS using Ar-GCIB in the delayed extraction mode. By producing spectra analyses of a peptide mixture and bovine serum albumin protein digested with trypsin, along with image analyses of rat brain samples, the authors demonstrate for the first time the enhancement of mass resolution and mass accuracy for the purpose of analyzing large biomolecules in TOF-SIMS using Ar-GCIB through the use of delayed extraction and external mass calibration.

  18. 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

  19. 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.

  20. Complex ion kinetics. Reaction rates on ion-exchange resins compared to those in water

    International Nuclear Information System (INIS)

    Liss, I.B.; Murmann, R.K.

    1975-01-01

    A comparison has been made between the rates in water and on an ion-exchange resin for the aquation of [(NH 3 ) 5 CoOReO 3 ] 2+ and [(H 2 O) 5 CrCl] 2+ and for the 18 O isotopic exchange of water with [(NH 3 ) 5 Co(OH 2 )] 3+ and ReO 4 - . The rate of water exchange on [(NH 3 ) 5 Co(OH 2 )] 3+ was not changed by association with Dowex 50W resins. Aquation of [(NH 3 ) 5 CoOReO 3 ] 2+ and water exchange on ReO 4 - had modified pH dependencies when associated with a resin. With the cobalt complex the rates were faster on the resin in the acidic region and slower on the resin in the basic region. A new term in the rate equation was observed when ReO 4 - was on the resin, first order in H + , while the other terms appear to be unchanged. Aquation of [(H 2 O) 5 CrCl] 2+ was much slower when it was absorbed on the resin. This was related to the known ionic strength effect of the reaction. (auth)

  1. Hot magnetospheric O+ and cold ion behavior in magnetopause reconnection: Cluster observations

    Science.gov (United States)

    Wang, S.; Kistler, L. M.; Mouikis, C. G.; Liu, Y.; Genestreti, K. J.

    2014-12-01

    In reconnection, the presence of heavy ions like O+ increases the ion mass density reducing the fluid's Alfvén speed. In addition, it may modify the reconnection structure, which can also change the reconnection rate. However, because O+ ions have a larger Larmor radii than H+ ions at the same velocity, they may not be fully entrained in the reconnection flow and may have kinetic effects other than just increasing the mass density. In this study, for the first time, the ion velocity distribution functions of H+ and O+ from one magnetopause reconnection event with a strong guide field are analyzed to determine in detail the behavior of the different ion populations. We show that the hot magnetospheric O+ ions, along with the hot magnetospheric H+ ions almost fully participate in the reconnection exhaust flows. Finite Larmor radius effects are also apparent and control how far the ions extend on the magnetosheath side. Ion signatures consistent with heating after being picked up in the reconnection exhaust flow are observed in the H+ and O+ distribution functions. The dynamics of the cold magnetospheric ions depends on where they enter the reconnection region. If they enter the reconnection region at the downstream separatrix, they will be taken away by the magnetic field in an adiabatic way as analyzed by Drake et al. (2009a); if they enter close to the diffusion region, they behave as pick-up ions.

  2. Partition/Ion-Exclusion Chromatographic Ion Stacking for the Analysis of Trace Anions in Water and Salt Samples by Ion Chromatography.

    Science.gov (United States)

    Akter, Fouzia; Saito, Shingo; Tasaki-Handa, Yuiko; Shibukawa, Masami

    2018-01-01

    A new analytical methodology for a simple and efficient on-line preconcentration of trace inorganic anions in water and salt samples prior to ion chromatographic determination is proposed. The preconcentration method is based on partition/ion-exclusion chromatographic ion stacking (PIEC ion stacking) with a hydrophilic polymer gel column containing a small amount of fixed anionic charges. The developed on-line PIEC ion stacking-ion chromatography method was validated by recovery experiments for the determination of nitrate in tap water in terms of both accuracy and precision, and the results showed the reliability of the method. The method proposed was also successfully applied to the determination of trace impurity nitrite and nitrate in reagent-grade salts of sodium sulfate. A low background level can be achieved since pure water is used as the eluant for the PIEC ion stacking. It is possible to reach sensitive detection at sub-μg L -1 levels by on-line PIEC ion stacking-ion chromatography.

  3. 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...

  4. Ab initio dynamics and photoionization mass spectrometry reveal ion-molecule pathways from ionized acetylene clusters to benzene cation.

    Science.gov (United States)

    Stein, Tamar; Bandyopadhyay, Biswajit; Troy, Tyler P; Fang, Yigang; Kostko, Oleg; Ahmed, Musahid; Head-Gordon, Martin

    2017-05-23

    The growth mechanism of hydrocarbons in ionizing environments, such as the interstellar medium (ISM), and some combustion conditions remains incompletely understood. Ab initio molecular dynamics (AIMD) simulations and molecular beam vacuum-UV (VUV) photoionization mass spectrometry experiments were performed to understand the ion-molecule growth mechanism of small acetylene clusters (up to hexamers). A dramatic dependence of product distribution on the ionization conditions is demonstrated experimentally and understood from simulations. The products change from reactive fragmentation products in a higher temperature, higher density gas regime toward a very cold collision-free cluster regime that is dominated by products whose empirical formula is (C 2 H 2 ) n + , just like ionized acetylene clusters. The fragmentation products result from reactive ion-molecule collisions in a comparatively higher pressure and temperature regime followed by unimolecular decomposition. The isolated ionized clusters display rich dynamics that contain bonded C 4 H 4 + and C 6 H 6 + structures solvated with one or more neutral acetylene molecules. Such species contain large amounts (>2 eV) of excess internal energy. The role of the solvent acetylene molecules is to affect the barrier crossing dynamics in the potential energy surface (PES) between (C 2 H 2 ) n + isomers and provide evaporative cooling to dissipate the excess internal energy and stabilize products including the aromatic ring of the benzene cation. Formation of the benzene cation is demonstrated in AIMD simulations of acetylene clusters with n > 3, as well as other metastable C 6 H 6 + isomers. These results suggest a path for aromatic ring formation in cold acetylene-rich environments such as parts of the ISM.

  5. Effect of low-oxygen-concentration layer on iron gettering capability of carbon-cluster ion-implanted Si wafer for CMOS image sensors

    Science.gov (United States)

    Onaka-Masada, Ayumi; Nakai, Toshiro; Okuyama, Ryosuke; Okuda, Hidehiko; Kadono, Takeshi; Hirose, Ryo; Koga, Yoshihiro; Kurita, Kazunari; Sueoka, Koji

    2018-02-01

    The effect of oxygen (O) concentration on the Fe gettering capability in a carbon-cluster (C3H5) ion-implanted region was investigated by comparing a Czochralski (CZ)-grown silicon substrate and an epitaxial growth layer. A high Fe gettering efficiency in a carbon-cluster ion-implanted epitaxial growth layer, which has a low oxygen region, was observed by deep-level transient spectroscopy (DLTS) and secondary ion mass spectroscopy (SIMS). It was demonstrated that the amount of gettered Fe in the epitaxial growth layer is approximately two times higher than that in the CZ-grown silicon substrate. Furthermore, by measuring the cathodeluminescence, the number of intrinsic point defects induced by carbon-cluster ion implantation was found to differ between the CZ-grown silicon substrate and the epitaxial growth layer. It is suggested that Fe gettering by carbon-cluster ion implantation comes through point defect clusters, and that O in the carbon-cluster ion-implanted region affects the formation of gettering sinks for Fe.

  6. Radial dose distribution from carbon ion incident on liquid water

    International Nuclear Information System (INIS)

    Scifoni, E.; Surdutovich, E.; Solov'yov, A.V.; Surdutovich, E.

    2010-01-01

    We report calculations of the radial dose deposited along carbon-ion tracks in liquid water using different techniques depending on the energy range of secondary electrons. The models are developed in relation with the experimental data on electron penetration lengths. For electrons with energies higher than 45 eV, we use the Katz model. However, the main focus is on the low-energy electrons, which are largely responsible for DNA damage within 10 nm from the tracks. For these electrons, the dose calculation is based on their random walk behaviour. The results of this combined approach are compared to experimental measurements. Contributions to the deposited energy by electrons of different ranges of energy are discussed. (authors)

  7. 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.

  8. 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

  9. Study of structure and spectroscopy of water–hydroxide ion clusters ...

    Indian Academy of Sciences (India)

    Experimen- talists are interested in determining the bonding,1–18 structure and spectroscopy of these systems and the- oreticians have contributed to the logical explanation of experimental findings. There are different types of systems ranging from atomic clusters, especially noble gas clusters (modelled by Lennard Jones ...

  10. IR photodissociation spectroscopy of (OCS){sub n}{sup +} and (OCS){sub n}{sup −} cluster ions: Similarity and dissimilarity in the structure of CO{sub 2}, OCS, and CS{sub 2} cluster ions

    Energy Technology Data Exchange (ETDEWEB)

    Inokuchi, Yoshiya, E-mail: y-inokuchi@hiroshima-u.ac.jp; Ebata, Takayuki [Department of Chemistry, Graduate School of Science, Hiroshima University, Higashi-Hiroshima, Hiroshima 739-8526 (Japan)

    2015-06-07

    Infrared photodissociation (IRPD) spectra of (OCS){sub n}{sup +} and (OCS){sub n}{sup −} (n = 2–6) cluster ions are measured in the 1000–2300 cm{sup −1} region; these clusters show strong CO stretching vibrations in this region. For (OCS){sub 2}{sup +} and (OCS){sub 2}{sup −}, we utilize the messenger technique by attaching an Ar atom to measure their IR spectra. The IRPD spectrum of (OCS){sub 2}{sup +}Ar shows two bands at 2095 and 2120 cm{sup −1}. On the basis of quantum chemical calculations, these bands are assigned to a C{sub 2} isomer of (OCS){sub 2}{sup +}, in which an intermolecular semi-covalent bond is formed between the sulfur ends of the two OCS components by the charge resonance interaction, and the positive charge is delocalized over the dimer. The (OCS){sub n}{sup +} (n = 3–6) cluster ions show a few bands assignable to “solvent” OCS molecules in the 2000–2080 cm{sup −1} region, in addition to the bands due to the (OCS){sub 2}{sup +} ion core at ∼2090 and ∼2120 cm{sup −1}, suggesting that the dimer ion core is kept in (OCS){sub 3–6}{sup +}. For the (OCS){sub n}{sup −} cluster anions, the IRPD spectra indicate the coexistence of a few isomers with an OCS{sup −} or (OCS){sub 2}{sup −} anion core over the cluster range of n = 2–6. The (OCS){sub 2}{sup −}Ar anion displays two strong bands at 1674 and 1994 cm{sup −1}. These bands can be assigned to a C{sub s} isomer with an OCS{sup −} anion core. For the n = 2–4 anions, this OCS{sup −} anion core form is dominant. In addition to the bands of the OCS{sup −} core isomer, we found another band at ∼1740 cm{sup −1}, which can be assigned to isomers having an (OCS){sub 2}{sup −} ion core; this dimer core has C{sub 2} symmetry and {sup 2}A electronic state. The IRPD spectra of the n = 3–6 anions show two IR bands at ∼1660 and ∼2020 cm{sup −1}. The intensity of the latter component relative to that of the former one becomes stronger and stronger with

  11. Electronic and geometric structures of Ge{sub n}{sup -} and Ge{sub n}{sup +} (n=5-10) clusters in comparison with corresponding Si{sub n} ions

    Energy Technology Data Exchange (ETDEWEB)

    Li Baoxing; Cao Peilin; Song Bin; Ye Zhezhen

    2003-02-10

    Using full-potential linear-muffin-tin-orbital molecular-dynamics (FP-LMTO-MD) method, we have studied the geometric and electronic structures of ionic Ge{sub 5-10} clusters. Our calculations show that the ground state structures of some Ge cluster ions are different from those of their corresponding neutral Ge clusters. Furthermore, the positive Ge ions have more severe structural distortion than the negative Ge ions due to Jahn-Teller distortion. In addition, there are differences between the ground state structures of Ge ions and Si ions, although most of the Ge ions have similar geometrical configurations to their corresponding Si ions.

  12. 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.

  13. From collisions to clusters

    DEFF Research Database (Denmark)

    Loukonen, Ville; Bork, Nicolai; Vehkamaki, Hanna

    2014-01-01

    -principles molecular dynamics collision simulations of (sulphuric acid)1(water)0, 1 + (dimethylamine) → (sulphuric acid)1(dimethylamine)1(water)0, 1 cluster formation processes. The simulations indicate that the sticking factor in the collisions is unity: the interaction between the molecules is strong enough...... control. As a consequence, the clusters show very dynamic ion pair structure, which differs from both the static structure optimisation calculations and the equilibrium first-principles molecular dynamics simulations. In some of the simulation runs, water mediates the proton transfer by acting as a proton...... to overcome the possible initial non-optimal collision orientations. No post-collisional cluster break up is observed. The reasons for the efficient clustering are (i) the proton transfer reaction which takes place in each of the collision simulations and (ii) the subsequent competition over the proton...

  14. 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.

  15. 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.

  16. [Emission Characteristics of Water-Soluble Ions in Fumes of Coal Fired Boilers in Beijing].

    Science.gov (United States)

    Hu, Yue-qi; Ma, Zhao-hui; Feng, Ya-jun; Wang, Chen; Chen, Yuan-yuan; He, Ming

    2015-06-01

    Selecting coal fired boilers with typical flue gas desulfurization and dust extraction systems in Beijing as the study objects, the issues and characteristics of the water-soluble ions in fumes of coal fired boilers and theirs influence factors were analyzed and evaluated. The maximum mass concentration of total water-soluble ions in fumes of coal fired boilers in Beijing was 51.240 mg x m(-3) in the benchmark fume oxygen content, the minimum was 7.186 mg x m(-3), and the issues of the water-soluble ions were uncorrelated with the fume moisture content. SO4(2-) was the primary characteristic water-soluble ion for desulfurization reaction, and the rate of contribution of SO4(2-) in total water-soluble ions ranged from 63.8% to 81.0%. F- was another characteristic water-soluble ion in fumes of thermal power plant, and the rate of contribution of F- in total water-soluble ions ranged from 22.2% to 32.5%. The fume purification technologies significantly influenced the issues and the emission characteristics of water-soluble ions in fumes of coal fired boilers. Na+ was a characteristic water-soluble ion for the desulfurizer NaOH, NH4+ and NO3+ were characteristic for the desulfurizer NH4HCO3, and Mg2+ was characteristic for the desulfurizer MgO, but the Ca2+ emission was not increased by addition of the desulfurizer CaO or CaCO3 The concentrations of NH4+ and NO3- in fumes of thermal power plant were lower than those in fumes of industrial or heating coal fired boilers. The form of water-soluble ions was significantly correlated with fume temperature. The most water-soluble ions were in superfine state at higher fume temperature and were not easily captured by the filter membrane.

  17. 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.)

  18. Binding water to a PEG-linked flexible bichromophore: IR spectra of diphenoxyethane-(H{sub 2}O){sub n} clusters, n = 2-4

    Energy Technology Data Exchange (ETDEWEB)

    Walsh, Patrick S.; Buchanan, Evan G.; Gord, Joseph R.; Zwier, Timothy S., E-mail: zwier@purdue.edu [Department of Chemistry, Purdue University, 560 Oval Drive, West Lafayette, Indiana 47907-2084 (United States)

    2015-04-21

    The single-conformation infrared (IR) and ultraviolet (UV) spectroscopies of neutral 1,2-diphenoxyethane-(H{sub 2}O){sub n} clusters with n = 2-4 (labeled henceforth as 1:n) have been studied in a molecular beam using a combination of resonant two-photon ionization, IR-UV holeburning, and resonant ion-dip infrared (RIDIR) spectroscopies. Ground state RIDIR spectra in the OH and CH stretch regions were used to provide firm assignments for the structures of the clusters by comparing the experimental spectra with the predictions of calculations carried out at the density functional M05-2X/6-31+G(d) level of theory. At all sizes in this range, the water molecules form water clusters in which all water molecules engage in a single H-bonded network. Selective binding to the tgt monomer conformer of 1,2-diphenoxyethane (C{sub 6}H{sub 5}-O-CH{sub 2}-CH{sub 2}-O-C{sub 6}H{sub 5}, DPOE) occurs, since this conformer provides a binding pocket in which the two ether oxygens and two phenyl ring π clouds can be involved in stabilizing the water cluster. The 1:2 cluster incorporates a water dimer “chain” bound to DPOE much as it is in the 1:1 complex [E. G. Buchanan et al., J. Phys. Chem. Lett. 4, 1644 (2013)], with primary attachment via a double-donor water that bridges the ether oxygen of one phenoxy group and the π cloud of the other. Two conformers of the 1:3 cluster are observed and characterized, one that extends the water chain to a third molecule (1:3 chain) and the other incorporating a water trimer cycle (1:3 cycle). A cyclic water structure is also observed for the 1:4 cluster. These structural characterizations provide a necessary foundation for studies of the perturbations imposed on the two close-lying S{sub 1}/S{sub 2} excited states of DPOE considered in the adjoining paper [P. S. Walsh et al., J. Chem. Phys. 142, 154304 (2015)].

  19. Coulomb frustration of the multiphoton ionization of metallic clusters under intense EUV FEL evidenced by ion spectrometry

    International Nuclear Information System (INIS)

    Mazza, T; Devetta, M; Milani, P; Motomura, K; Liu, X-J; Fukuzawa, H; Yamada, A; Nagaya, K; Iwayama, H; Sugishima, A; Mizoguchi, Y; Saito, N; Coreno, M; Nagasono, M; Tono, K; Togashi, T; Kimura, H; Okunishi, M; Fennel, Th; Senba, Y

    2015-01-01

    Free electron laser light sources delivering high intensity pulses of short wavelength radiation are opening novel possibilities for the investigation of matter at the nanoscale and for the discovery and understanding of new physical processes occurring at the exotic transient states they make accessible. Strong ionization of atomic constituents of a nano-sized sample is a representative example of such processes and the understanding of ionization dynamics is crucial for a realistic description of the experiments. We report here on multiple ionization experiments on free clusters of titanium, a high cohesive energy metal. The time of flight ion spectra reveal a saturation of the cluster ionization at ∼10 16 photons per pulse per cm 2 . Our results also show a clear lack of any explosion process, opposite to what is observed for a rare-gas cluster under similar conditions. A simple and generalized multi-step ionization model including Coulomb frustration of the photoemission process effectively reproduces with a good agreement the main features of the experimental observation and points to an interpretation of the data involving a substantial energy deposition into the cluster through electronic system heating upon scattering events within photoemission. (paper)

  20. Supercritical water oxidation of ion exchange resins: Degradation mechanisms

    Energy Technology Data Exchange (ETDEWEB)

    Leybros, A.; Roubaud, A. [CEA Marcoule, DEN DTCD SPDE LFSM, F-30207 Bagnols Sur Ceze (France); Guichardon, P. [Ecole Cent Marseille, F-13451 Marseille 20 (France); Boutin, O. [Aix Marseille Univ, UMR CNRS 6181, F-13545 Aix En Provence 4 (France)

    2010-07-01

    Spent ion exchange resins are radioactive process wastes for which there is no satisfactory industrial treatment. Supercritical water oxidation could offer a viable treatment alternative to destroy the organic structure of resins and contain radioactivity. IER degradation experiments were carried out in a continuous supercritical water reactor. Total organic carbon degradation rates in the range of 95-98% were obtained depending on operating conditions. GC-MS chromatography analyses were carried out to determine intermediate products formed during the reaction. Around 50 species were identified for cationic and anionic resins. Degradation of poly-styrenic structure leads to the formation of low molecular weight compounds. Benzoic acid, phenol and acetic acid are the main compounds. However, other products are detected in appreciable yields such as phenolic species or heterocycles, for anionic IERs degradation. Intermediates produced by intramolecular rearrangements are also obtained. A radical degradation mechanism is proposed for each resin. In this overall mechanism, several hypotheses are foreseen, according to HOO center dot radical attack sites. (authors)

  1. 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.

  2. Possibility of sorption purification of chromium comprising waste waters of galvanic production by inorganic ion exchangers

    International Nuclear Information System (INIS)

    Khaynakov, S.A.; Likov, E.P.; Bortun, A.I.; Belyukov, V.N.

    1986-01-01

    Present work is devoted to possibilities of sorption purification of chromium comprising waste waters of galvanic production by inorganic ion exchangers. Thus, the comparative study of sorption of chromium ions on anion exchanger A B-17 and on inorganic ion exchangers on the basis of hydrated titanium and zirconium dioxides in static and dynamic conditions is conducted. The influence of chromium ions concentration, solutions acidity (ph=1÷12) and presence of base electrolyte on sorption is studied. The state of chromium ions sorbed by inorganic ion exchangers is studied by means of infrared spectroscopy and spectroscopy. It is defined that inorganic sorbents could be used for chromium extraction from different solutions.

  3. Radiation enhanced copper clustering processes in Fe-Cu alloys during electron and ion irradiations as measured by electrical resistivity

    International Nuclear Information System (INIS)

    Ishino, S.; Chimi, Y.; Bagiyono; Tobita, T.; Ishikawa, N.; Suzuki, M.; Iwase, A.

    2003-01-01

    To study the mechanism of radiation-enhanced clustering of copper atoms in Fe-Cu alloys, in situ electrical resistivity measurements are performed during irradiation with 100 MeV carbon ions and with 2 MeV electrons at 300 K. Two kinds of highly pure Fe-Cu alloys with Cu content of 0.02 and 0.6 wt% are used. The results are summarized as follows: - Although there is a steep initial resistivity increase below about 10 μdpa, the resistivity steadily decreases after this initial transient in Fe-0.6wt%Cu alloy, while in Fe-0.02wt%Cu alloy, the resistivity either decreases slowly or stays almost constant. The rate of change in resistivity depends on copper concentration. - The rate of change in resistivity per dpa is larger for electron irradiation than for ion irradiation. - Change in dose rate from 10 -8 to 10 -9 dpa/s slightly enhances the rate of resistivity change per dpa. The decrease in resistivity with dose is considered to be due to clustering or precipitation of copper atoms. The initial abrupt increase in resistivity is too large to be accounted for by initial introduction of point defects before copper clustering. Tentatively the phenomenon is explained as due to the formation of embryos of copper precipitates with a large strain field around them. Quantitative evaluation of the results using resistivity contribution of a unit concentration of Frenkel pairs and that of copper atoms gives an important conclusion that more than one copper atom are removed from solid solution by one Frenkel pair. The clustering efficiency is surprisingly high in the present case compared with the ordinary radiation-induced or radiation-enhanced precipitation processes

  4. Fog deposition fluxes of water and ions to a mountainous site in Central Europe

    OpenAIRE

    Klemm, Otto; Wrzesinsky, Thomas

    2011-01-01

    Fog and precipitation composition and deposition were measured over a 1-yr period. Ion concentrations were higher in fog than in precipitation by factors of between 6 and 18. The causes of these differences were less dilution of fog water due to non-availability of condensable water vapour, and more efficient transfer of surface emissions to fog water as compared to rain water or snow. Fogwater and dissolved ions depositions were measured with eddy covariance in combination with a bulk fogwat...

  5. 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.

  6. 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.

  7. 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.

  8. Modification on surface oxide layer structure and surface morphology of niobium by gas cluster ion beam treatments

    International Nuclear Information System (INIS)

    Wu, A.T.; Swenson, D.R.; Insepov, Z.

    2010-01-01

    Recently, it was demonstrated that significant reductions in field emission on Nb surfaces could be achieved by means of a new surface treatment technique called gas cluster ion beam (GCIB). Further study as shown in this paper revealed that GCIB treatments could modify surface irregularities and remove surface asperities leading to a smoother surface finish as demonstrated through measurements using a 3D profilometer, an atomic force microscope, and a scanning electron microscope. These experimental observations were supported by computer simulation via atomistic molecular dynamics and a phenomenological surface dynamics. Measurements employing a secondary ion mass spectrometry found that GCIB could also alter Nb surface oxide layer structure. Possible implications of the experimental results on the performance of Nb superconducting radio frequency cavities treated by GCIB will be discussed. First experimental results on Nb single cell superconducting radio frequency cavities treated by GCIB will be reported.

  9. Graphene synthesis on SiC: Reduced graphitization temperature by C-cluster and Ar-ion implantation

    International Nuclear Information System (INIS)

    Zhang, R.; Li, H.; Zhang, Z.D.; Wang, Z.S.; Zhou, S.Y.; Wang, Z.; Li, T.C.; Liu, J.R.; Fu, D.J.

    2015-01-01

    Thermal decomposition of SiC is a promising method for high quality production of wafer-scale graphene layers, when the high decomposition temperature of SiC is substantially reduced. The high decomposition temperature of SiC around 1400 °C is a technical obstacle. In this work, we report on graphene synthesis on 6H–SiC with reduced graphitization temperature via ion implantation. When energetic Ar, C 1 and C 6 -cluster ions implanted into 6H–SiC substrates, some of the Si–C bonds have been broken due to the electronic and nuclear collisions. Owing to the radiation damage induced bond breaking and the implanted C atoms as an additional C source the graphitization temperature was reduced by up to 200 °C

  10. Application of ion chromatography to the determination of water-soluble inorganic and organic ions in atmospheric aerosols.

    Science.gov (United States)

    Yu, Xue-Chun; He, Ke-Bin; Ma, Yong-Liang; Yang, Fu-Mo; Duan, Feng-Kui; Zheng, Ai-Hua; Zhao, Cheng-Yi

    2004-01-01

    A simple, sensitive and convenient ion chromatography(IC) method was established for the simultaneous determination of twelve water-soluble inorganic anions(F- , Cl- , NO2(-), NO3(-), SO3(2-), SO4(2-) , PO4(3-)), and fifteen water-soluble organic ions(formate, acetate, MSA, oxalate, malonate, succinate, phthalates, etc.) in atmospheric aerosols. The linear concentrations ranged from 0.005 microg/m3 to 500 microg/m3 ( r = 0.999-0.9999). The relative standard deviation (RSD) were 0.43%-2.00% and the detection limits were from 2.7 ng/m3 to 88 ng/m3. The proposed method was successfully applied to the simultaneous determination of those inorganic ions and organic ions in PM2.5 of Beijing.

  11. New Parameterizations for Neutral and Ion-Induced Sulfuric Acid-Water Particle Formation in Nucleation and Kinetic Regimes

    Science.gov (United States)

    Määttänen, Anni; Merikanto, Joonas; Henschel, Henning; Duplissy, Jonathan; Makkonen, Risto; Ortega, Ismael K.; Vehkamäki, Hanna

    2018-01-01

    We have developed new parameterizations of electrically neutral homogeneous and ion-induced sulfuric acid-water particle formation for large ranges of environmental conditions, based on an improved model that has been validated against a particle formation rate data set produced by Cosmics Leaving OUtdoor Droplets (CLOUD) experiments at European Organization for Nuclear Research (CERN). The model uses a thermodynamically consistent version of the Classical Nucleation Theory normalized using quantum chemical data. Unlike the earlier parameterizations for H2SO4-H2O nucleation, the model is applicable to extreme dry conditions where the one-component sulfuric acid limit is approached. Parameterizations are presented for the critical cluster sulfuric acid mole fraction, the critical cluster radius, the total number of molecules in the critical cluster, and the particle formation rate. If the critical cluster contains only one sulfuric acid molecule, a simple formula for kinetic particle formation can be used: this threshold has also been parameterized. The parameterization for electrically neutral particle formation is valid for the following ranges: temperatures 165-400 K, sulfuric acid concentrations 104-1013 cm-3, and relative humidities 0.001-100%. The ion-induced particle formation parameterization is valid for temperatures 195-400 K, sulfuric acid concentrations 104-1016 cm-3, and relative humidities 10-5-100%. The new parameterizations are thus applicable for the full range of conditions in the Earth's atmosphere relevant for binary sulfuric acid-water particle formation, including both tropospheric and stratospheric conditions. They are also suitable for describing particle formation in the atmosphere of Venus.

  12. Arrays of Size-Selected Metal Nanoparticles Formed by Cluster Ion Beam Technique

    DEFF Research Database (Denmark)

    Ceynowa, F. A.; Chirumamilla, Manohar; Zenin, Volodymyr

    2018-01-01

    Deposition of size-selected copper and silver nanoparticles (NPs) on polymers using cluster beam technique is studied. It is shown that ratio of particle embedment in the film can be controlled by simple thermal annealing. Combining electron beam lithography, cluster beam deposition, and heat...... with required configurations which can be applied for wave-guiding, resonators, in sensor technologies, and surface enhanced Raman scattering....

  13. Coordination variation of hydrated Cu2+/Br1− ions traversing the interfacial water in mesopores

    Directory of Open Access Journals (Sweden)

    Q. Wang

    2012-06-01

    Full Text Available Resolution of the atomistic and electronic details about the coordination structure variation of hydrated ions in the interfacial water is still a tough challenge, which is, however, essentially important for the understanding of ion adsorption, permeation and other similar processes in aqueous solutions. Here we report the tracing of coordination structure variation for hydrated Cu2+/Br1- ions traversing the interfacial water in Vycor mesopores (ϕ = 7.6 nm by employing both X-ray absorption near edge structure and extended X-ray absorption fine structure spectroscopies. By controlled desorption/adsorption of water, the filling fraction of the mesopores, thus the water layer thickness, can be adjusted, which in turn effects the variation of coordination structure of the ions therein. It is found that both Cu2+ and Br1- ions prefer staying exclusively in the core water, and in this circumstance no ion pairs have been detected in the solution of concentrations up to 1.0 M. Following capillary decondensation occurring at a filling fraction of ∼35% which corresponds to a water layer of about three monolayers, Br1- ions begin immediately to reconstruct their first coordination shell, characterized by ionic dehydration, shrinkage of ion-water bond length, and formation of ion pairs. In contrast, Cu2+ ions can retain a bulk-like coordination structure till being driven to bond directly to the pore surface when the filling fraction is below 20%. At the final stage of dehydration via thermal vacuum treatment at 110°C, Cu2+ ions can be completely reduced to the Cu1+ state, and recover at room temperature only when the filling fraction is above 14%. These results may be inspirable for the investigation of similar problems concerning hydrated ions in water solution under different confining conditions.

  14. Statistics of high-altitude and high-latitude O+ ion outflows observed by Cluster/CIS

    Directory of Open Access Journals (Sweden)

    A. Korth

    2005-07-01

    Full Text Available The persistent outflows of O+ ions observed by the Cluster CIS/CODIF instrument were studied statistically in the high-altitude (from 3 up to 11 RE and high-latitude (from 70 to ~90 deg invariant latitude, ILAT polar region. The principal results are: (1 Outflowing O+ ions with more than 1keV are observed above 10 RE geocentric distance and above 85deg ILAT location; (2 at 6-8 RE geocentric distance, the latitudinal distribution of O+ ion outflow is consistent with velocity filter dispersion from a source equatorward and below the spacecraft (e.g. the cusp/cleft; (3 however, at 8-12 RE geocentric distance the distribution of O+ outflows cannot be explained by velocity filter only. The results suggest that additional energization or acceleration processes for outflowing O+ ions occur at high altitudes and high latitudes in the dayside polar region. Keywords. Magnetospheric physics (Magnetospheric configuration and dynamics, Solar wind-magnetosphere interactions

  15. 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.

  16. Temperature-controlled depth profiling in polymeric materials using cluster secondary ion mass spectrometry (SIMS)

    Energy Technology Data Exchange (ETDEWEB)

    Mahoney, Christine M. [National Institute of Standards and Technology, 100 Bureau Drive, Mail Stop 8371, Gaithersburg, MD, 20899 (United States)]. E-mail: christine.mahoney@nist.gov; Fahey, Albert J. [National Institute of Standards and Technology, 100 Bureau Drive, Mail Stop 8371, Gaithersburg, MD, 20899 (United States); Gillen, Greg [National Institute of Standards and Technology, 100 Bureau Drive, Mail Stop 8371, Gaithersburg, MD, 20899 (United States); Xu Chang [National Institute of Standards and Technology, 100 Bureau Drive, Mail Stop 8371, Gaithersburg, MD, 20899 (United States); Batteas, James D. [National Institute of Standards and Technology, 100 Bureau Drive, Mail Stop 8371, Gaithersburg, MD, 20899 (United States)

    2006-07-30

    Secondary ion mass spectrometry (SIMS) employing an SF{sub 5} {sup +} polyatomic primary ion source was used to depth profile through poly(methylmethacrylate) (PMMA), poly(lactic acid) (PLA) and polystyrene (PS) thin films at a series of temperatures from -125 deg. C to 150 deg. C. It was found that for PMMA, reduced temperature analysis produced depth profiles with increased secondary ion stability and reduced interfacial widths as compared to analysis at ambient temperature. Atomic force microscopy (AFM) images indicated that this improvement in interfacial width may be related to a decrease in sputter-induced topography. Depth profiling at higher temperatures was typically correlated with increased sputter rates. However, the improvements in interfacial widths and overall secondary ion stability were not as prevalent as was observed at low temperature. For PLA, improvements in signal intensities were observed at low temperatures, yet there was no significant change in secondary ion stability, interface widths or sputter rates. High temperatures yielded a significant decrease in secondary ion stability of the resulting profiles. PS films showed rapid degradation of characteristic secondary ion signals under all temperatures examined.

  17. 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

  18. Detection of chlorinated and brominated byproducts of drinking water disinfection using electrospray ionization-high-field asymmetric waveform ion mobility spectrometry-mass spectrometry.

    Science.gov (United States)

    Ells, B; Barnett, D A; Froese, K; Purves, R W; Hrudey, S; Guevremont, R

    1999-10-15

    The lower limit of detection for low molecular weight polar and ionic analytes using electrospray ionization-mass spectrometry (ESI-MS) is often severely compromised by an intense background that obscures ions of trace components in solution. Recently, a new technique, referred to as high-field asymmetric waveform ion mobility spectrometry (FAIMS), has been shown to separate gas-phase ions at atmospheric pressure and room temperature. A FAIMS instrument is an ion filter that may be tuned, by control of electrical voltages, to continuously transmit selected ions from a complex mixture. This capability offers significant advantages when FAIMS is coupled with ESI, a source that generates a wide variety of ions, including solvent clusters and salt adducts. In this report, the tandem arrangement of ESI-FAIMS-MS is used for the analysis of haloacetic acids, a class of disinfection byproducts regulated by the US EPA. FAIMS is shown to effectively discriminate against background ions resulting from the electrospray of tap water solutions containing the haloacetic acids. Consequently, mass spectra are simplified, the selectivity of the method is improved, and the limits of detection are lowered compared with conventional ESI-MS. The detection limits of ESI-FAIMS-MS for six haloacetic acids ranged between 0.5 and 4 ng/mL in 9:1 methanol/tap water (5 and 40 ng/mL in the original tap water samples) with no preconcentration, derivatization, or chromatographic separation prior to analysis.

  19. Structure carbon materials: clusters, nanotubes, ion-implant polymers and diamonds

    International Nuclear Information System (INIS)

    Lapchuk, N.M.; Odzhaev, V.B.; Poklonskij, N.A.; Sviridov, D.V.

    2009-01-01

    The paper summarizes the series of research works dealing with the physics of nanostructured carbon materials, which were awarded a Sevchenko Prize in 2008. The paper considers the mechanism of synthesis of 3D carbon nanospecies and their nanomechanics, magnetic properties of ion-implanted diamonds, as well as the regularities of formation of novel forms of amorphous hydrogenated carbon and metal-carbon nanocomposites via ion bombardment of polymers, as well as electronic, magnetic, and structural properties of ion-implanted polymers an their possible applications in micro- and nanoelectronics. (authors)

  20. 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%.

  1. Molecular depth profiling of trehalose using a C{sub 60} cluster ion beam

    Energy Technology Data Exchange (ETDEWEB)

    Wucher, Andreas [Department of Physics, University of Duisburg-Essen, D-47048 Duisburg (Germany)], E-mail: andreas.wucher@uni-due.de; Cheng Juan; Winograd, Nicholas [Department of Chemistry, Pennsylvania State University, University Park, PA 16802 (United States)

    2008-12-15

    Molecular depth profiling of organic overlayers was performed using a mass selected fullerene ion beam in conjunction with time-of-flight (TOF-SIMS) mass spectrometry. The characteristics of depth profiles acquired on a 300-nm trehalose film on Si were studied as a function of the impact kinetic energy and charge state of the C{sub 60} projectile ions. We find that the achieved depth resolution depends only weakly upon energy.

  2. Proximity gettering technology for advanced CMOS image sensors using carbon cluster ion-implantation technique. A review

    Energy Technology Data Exchange (ETDEWEB)

    Kurita, Kazunari; Kadono, Takeshi; Okuyama, Ryousuke; Shigemastu, Satoshi; Hirose, Ryo; Onaka-Masada, Ayumi; Koga, Yoshihiro; Okuda, Hidehiko [SUMCO Corporation, Saga (Japan)

    2017-07-15

    A new technique is described for manufacturing advanced silicon wafers with the highest capability yet reported for gettering transition metallic, oxygen, and hydrogen impurities in CMOS image sensor fabrication processes. Carbon and hydrogen elements are localized in the projection range of the silicon wafer by implantation of ion clusters from a hydrocarbon molecular gas source. Furthermore, these wafers can getter oxygen impurities out-diffused to device active regions from a Czochralski grown silicon wafer substrate to the carbon cluster ion projection range during heat treatment. Therefore, they can reduce the formation of transition metals and oxygen-related defects in the device active regions and improve electrical performance characteristics, such as the dark current, white spot defects, pn-junction leakage current, and image lag characteristics. The new technique enables the formation of high-gettering-capability sinks for transition metals, oxygen, and hydrogen impurities under device active regions of CMOS image sensors. The wafers formed by this technique have the potential to significantly improve electrical devices performance characteristics in advanced CMOS image sensors. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  3. Molecular dynamics simulations with electronic stopping can reproduce experimental sputtering yields of metals impacted by large cluster ions

    Science.gov (United States)

    Tian, Jiting; Zhou, Wei; Feng, Qijie; Zheng, Jian

    2018-03-01

    An unsolved problem in research of sputtering from metals induced by energetic large cluster ions is that molecular dynamics (MD) simulations often produce sputtering yields much higher than experimental results. Different from the previous simulations considering only elastic atomic interactions (nuclear stopping), here we incorporate inelastic electrons-atoms interactions (electronic stopping, ES) into MD simulations using a friction model. In this way we have simulated continuous 45° impacts of 10-20 keV C60 on a Ag(111) surface, and found that the calculated sputtering yields can be very close to the experimental results when the model parameter is appropriately assigned. Conversely, when we ignore the effect of ES, the yields are much higher, just like the previous studies. We further expand our research to the sputtering of Au induced by continuous keV C60 or Ar100 bombardments, and obtain quite similar results. Our study indicates that the gap between the experimental and the simulated sputtering yields is probably induced by the ignorance of ES in the simulations, and that a careful treatment of this issue is important for simulations of cluster-ion-induced sputtering, especially for those aiming to compare with experiments.

  4. Transport of water and ions in partially water-saturated porous media. Part 2. Filtration effects

    Science.gov (United States)

    Revil, A.

    2017-05-01

    A new set of constitutive equations describing the transport of the ions and water through charged porous media and considering the effect of ion filtration is applied to the problem of reverse osmosis and diffusion of a salt. Starting with the constitutive equations derived in Paper 1, I first determine specific formula for the osmotic coefficient and effective diffusion coefficient of a binary symmetric 1:1 salt (such as KCl or NaCl) as a function of a dimensionless number Θ corresponding to the ratio between the cation exchange capacity (CEC) and the salinity. The modeling is first carried with the Donnan model used to describe the concentrations of the charge carriers in the pore water phase. Then a new model is developed in the thin double layer approximation to determine these concentrations. These models provide explicit relationships between the concentration of the ionic species in the pore space and those in a neutral reservoir in local equilibrium with the pore space and the CEC. The case of reverse osmosis and diffusion coefficient are analyzed in details for the case of saturated and partially saturated porous materials. Comparisons are done with experimental data from the literature obtained on bentonite. The model predicts correctly the influence of salinity (including membrane behavior at high salinities), porosity, cation type (K+ versus Na+), and water saturation on the osmotic coefficient. It also correctly predicts the dependence of the diffusion coefficient of the salt with the salinity.

  5. 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.

  6. 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.

  7. 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)

  8. Orientational order and dynamics of water in bulk and in aqueous solutions of uranyl ions

    International Nuclear Information System (INIS)

    Chopra, Manish; Choudhury, Niharendu

    2014-01-01

    Molecular dynamics simulations in canonical ensemble of aqueous solutions of uranyl nitrate and bulk water at ambient condition have been carried out to investigate orientational order and dynamics of water. The orientational distributions of water around a central water molecule in bulk water and around a uranyl ion in an aqueous uranyl solution have been calculated. Orientational dynamics of water in bulk and in aqueous uranyl nitrate solution have also been analysed. (author)

  9. 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.

  10. Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters.

    Science.gov (United States)

    Bryantsev, Vyacheslav S; Diallo, Mamadou S; van Duin, Adri C T; Goddard, William A

    2009-04-14

    In this paper we assess the accuracy of the B3LYP, X3LYP, and newly developed M06-L, M06-2X, and M06 functionals to predict the binding energies of neutral and charged water clusters including (H2O)n, n = 2-8, 20), H3O(+)(H2O)n, n = 1-6, and OH(-)(H2O)n, n = 1-6. We also compare the predicted energies of two ion hydration and neutralization reactions on the basis of the calculated binding energies. In all cases, we use as benchmarks calculated binding energies of water clusters extrapolated to the complete basis set limit of the second-order Møller-Plesset perturbation theory with the effects of higher order correlation estimated at the coupled-cluster theory with single, double, and perturbative triple excitations in the aug-cc-pVDZ basis set. We rank the accuracy of the functionals on the basis of the mean unsigned error (MUE) between calculated benchmark and density functional theory energies. The corresponding MUE (kcal/mol) for each functional is listed in parentheses. We find that M06-L (0.73) and M06 (0.84) give the most accurate binding energies using very extended basis sets such as aug-cc-pV5Z. For more affordable basis sets, the best methods for predicting the binding energies of water clusters are M06-L/aug-cc-pVTZ (1.24), B3LYP/6-311++G(2d,2p) (1.29), and M06/aug-cc-PVTZ (1.33). M06-L/aug-cc-pVTZ also gives more accurate energies for the neutralization reactions (1.38), whereas B3LYP/6-311++G(2d,2p) gives more accurate energies for the ion hydration reactions (1.69).

  11. 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.

  12. Silica coated magnetite nanoparticles for removal of heavy metal ions from polluted waters

    CERN Document Server

    Dash, Monika

    2013-01-01

    Magnetic removal of Hg2+ and other heavy metal ions like Cd2+, Pb2+ etc. using silica coated magnetite particles from polluted waters is a current topic of active research to provide efficient water recycling and long term high quality water. The technique used to study the bonding characteristics of such kind of nanoparticles with the heavy metal ions is a very sensitive hyperfine specroscopy technique called the perturbed angular correlation technique (PAC).

  13. Nano and Mesoscale Ion and Water Transport in Perfluorosulfonic AcidMembranes

    Science.gov (United States)

    2017-10-01

    Nano- and Mesoscale Ion and Water Transport in Perfluorosulfonic-Acid Membranes A. R. Crothers a,b , C. J. Radke a,b , A. Z. Weber a a...Berkeley, CA 94720, USA Water and aqueous cations transport along multiple length scales in perfluorosulfonic-acid membranes. Molecular interactions...as a function of hydration. A resistor network upscales the nanoscale properties to predict effective membrane ion and water transport and their

  14. 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...

  15. 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

  16. Dual beam organic depth profiling using large argon cluster ion beams

    Science.gov (United States)

    Holzweber, M; Shard, AG; Jungnickel, H; Luch, A; Unger, WES

    2014-01-01

    Argon cluster sputtering of an organic multilayer reference material consisting of two organic components, 4,4′-bis[N-(1-naphthyl-1-)-N-phenyl- amino]-biphenyl (NPB) and aluminium tris-(8-hydroxyquinolate) (Alq3), materials commonly used in organic light-emitting diodes industry, was carried out using time-of-flight SIMS in dual beam mode. The sample used in this study consists of a ∽400-nm-thick NPB matrix with 3-nm marker layers of Alq3 at depth of ∽50, 100, 200 and 300 nm. Argon cluster sputtering provides a constant sputter yield throughout the depth profiles, and the sputter yield volumes and depth resolution are presented for Ar-cluster sizes of 630, 820, 1000, 1250 and 1660 atoms at a kinetic energy of 2.5 keV. The effect of cluster size in this material and over this range is shown to be negligible. © 2014 The Authors. Surface and Interface Analysis published by John Wiley & Sons Ltd. PMID:25892830

  17. 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)

  18. Determination of water-soluble forms of oxalic and formic acids in soils by ion chromatography

    Science.gov (United States)

    Karicheva, E.; Guseva, N.; Kambalina, M.

    2016-03-01

    Carboxylic acids (CA) play an important role in the chemical composition origin of soils and migration of elements. The content of these acids and their salts is one of the important characteristics for agrochemical, ecological, ameliorative and hygienic assessment of soils. The aim of the article is to determine water-soluble forms of same carboxylic acids — (oxalic and formic acids) in soils by ion chromatography with gradient elution. For the separation and determination of water-soluble carboxylic acids we used reagent-free gradient elution ion-exchange chromatography ICS-2000 (Dionex, USA), the model solutions of oxalate and formate ions, and leachates from soils of the Kola Peninsula. The optimal gradient program was established for separation and detection of oxalate and formate ions in water solutions by ion chromatography. A stability indicating method was developed for the simultaneous determination of water-soluble organic acids in soils. The method has shown high detection limits such as 0.03 mg/L for oxalate ion and 0.02 mg/L for formate ion. High signal reproducibility was achieved in wide range of intensities which correspond to the following ion concentrations: from 0.04 mg/g to 10 mg/L (formate), from 0.1 mg/g to 25 mg/L (oxalate). The concentration of formate and oxalate ions in soil samples is from 0.04 to 0.9 mg/L and 0.45 to 17 mg/L respectively.

  19. Uranyl ion recovery from waste waters by microbiological collectors

    International Nuclear Information System (INIS)

    Cecal, Alexandru; Palamaru, Iliana; Navrotescu, Tinca

    1995-01-01

    This study deals with the bioaccumulation of uranyl ions from radioactive effluents by Scenedesmus quadricauda alga. From the experimental data one can observe a greater retaining capacity of uranyl ions after four days of contact time. Filtered uranium and alga content was determined by the arsenazo III spectrophotometric method. The colored compound was determined by using wavelength λ=665 nm. (authors)

  20. 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....

  1. 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.

  2. 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

  3. Chemical degradation of selected Zn-based corrosion products induced by C{sub 60} cluster, Ar cluster and Ar{sup +} ion sputtering in the focus of X-ray photoelectron spectroscopy (XPS)

    Energy Technology Data Exchange (ETDEWEB)

    Steinberger, R., E-mail: roland.steinberger@jku.at [Christian Doppler Laboratory for Microscopic and Spectroscopic Material Characterization, Center for Surface and Nanoanalytics, Johannes Kepler University Linz, Altenberger Straße 69, 4040 Linz (Austria); Sicking, J., E-mail: jens.sicking@bayer.com [Bayer AG, Engineering & Technology, Applied Physics, Chempark Building E 41, 51368 Leverkusen (Germany); Weise, J., E-mail: juliane.weise@physik.tu-freiberg.de [Institut für Experimentelle Physik, TU Bergakademie Freiberg, Leipziger Straße 23, 09599 Freiberg (Germany); Duchoslav, J., E-mail: jiri.duchoslav@jku.at [Christian Doppler Laboratory for Microscopic and Spectroscopic Material Characterization, Center for Surface and Nanoanalytics, Johannes Kepler University Linz, Altenberger Straße 69, 4040 Linz (Austria); Greunz, T., E-mail: theresia.greunz@jku.at [Christian Doppler Laboratory for Microscopic and Spectroscopic Material Characterization, Center for Surface and Nanoanalytics, Johannes Kepler University Linz, Altenberger Straße 69, 4040 Linz (Austria); Meyer, D.C., E-mail: Dirk-Carl.Meyer@physik.tu-freiberg.de [Institut für Experimentelle Physik, TU Bergakademie Freiberg, Leipziger Straße 23, 09599 Freiberg (Germany); Stifter, D., E-mail: david.stifter@jku.at [Christian Doppler Laboratory for Microscopic and Spectroscopic Material Characterization, Center for Surface and Nanoanalytics, Johannes Kepler University Linz, Altenberger Straße 69, 4040 Linz (Austria)

    2017-05-01

    Highlights: • XPS investigations for various sputter concepts on Zn-based corrosions products. • Direct comparison of induced chemical damage for ion and cluster sputtering. • Azimuthal rotation or heavy projectile bombardment was not found to be beneficial. • Ar cluster etching is rated as unsuitable for surface cleaning or depth profiling. • C{sub 60} and Ar{sup +} are applicable for sputtering when degradation is carefully considered. - Abstract: Monoatomic ion sputtering is a common concept for surface sensitive analysis methods to clean surfaces prior investigation or to obtain information from deeper regions. However, severe damage of the materials – linked to preferential sputtering, ion implantation, atomic mixing and in worst case chemical degradation – can affect the validity of the analysis. Hence, the impact of C{sub 60} cluster etching, furthermore, of Ar{sup +} ion bombardment with and without azimuthal sample rotation and also the application of heavy projectiles (Xe{sup +} ions) was investigated to find a concept, which is less destructive or with less critical influence on the chemical nature of the investigated materials. In this work the focus is set on hydrozincite and zinc oxide, two common corrosion products of Zn-based coatings. As a main point, all the obtained results from (i) Ar{sup +} ion, (ii) Ar cluster, and (iii) C{sub 60} cluster etching on the degradation kinetics of hydrozincite were compared with respect to the reached sputter depth. In addition, the sputter rate of all three methods was experimentally determined for ZnO. In total, fully non-destructive conditions could not be found, but valuable knowledge on the type and rate of degradation, which is essential to choose the most suited sputter concept.

  4. 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)

  5. Wave number determination of Pc 1-2 mantle waves considering He++ ions: A Cluster study

    Science.gov (United States)

    Grison, B.; Escoubet, C. P.; Santolík, O.; Cornilleau-Wehrlin, N.; Khotyaintsev, Y.

    2014-09-01

    The present case study concerns narrowband electromagnetic emission detected in the distant cusp region simultaneously with upgoing plasma flows. The wave properties match the usual properties of the Pc 1-2 mantle waves: small angle between the wave vector and the magnetic field line, left-hand polarization, and propagation toward the ionosphere. We report here the first direct wave vector measurement of these waves (about 1.2 × 10- 2 rad/km) through multi spacecraft analysis using the three magnetic components and, at the same time, through single spacecraft analysis based on the refractive index analysis using the three magnetic components and two electric components. The refractive index analysis offers a simple way to estimate wave numbers in this frequency range. Numerical calculations are performed under the observed plasma conditions. The obtained results show that the ion distribution functions are unstable to ion cyclotron instability at the observed wave vector value, due to the large ion temperature anisotropy. We thus show that these electromagnetic ion cyclotron (EMIC) waves are amplified in the distant cusp region. The Poynting flux of the waves is counterstreaming with respect to the plasma flow. This sense of propagation is consistent with the time necessary to amplify the emissions to the observed level. We point out the role of the wave damping at the He++ gyrofrequency to explain that such waves cannot be observed from the ground at the cusp foot print location.

  6. Luminescence imaging of water during carbon-ion irradiation for range estimation

    Energy Technology Data Exchange (ETDEWEB)

    Yamamoto, Seiichi, E-mail: s-yama@met.nagoya-u.ac.jp; Komori, Masataka; Koyama, Shuji; Morishita, Yuki; Sekihara, Eri [Radiological and Medical Laboratory Sciences, Nagoya University Graduate School of Medicine, Higashi-ku, Nagoya, Aichi 461-8673 (Japan); Akagi, Takashi; Yamashita, Tomohiro [Hygo Ion Beam Medical Center, Hyogo 679-5165 (Japan); Toshito, Toshiyuki [Department of Proton Therapy Physics, Nagoya Proton Therapy Center, Nagoya City West Medical Center, Aichi 462-8508 (Japan)

    2016-05-15

    Purpose: The authors previously reported successful luminescence imaging of water during proton irradiation and its application to range estimation. However, since the feasibility of this approach for carbon-ion irradiation remained unclear, the authors conducted luminescence imaging during carbon-ion irradiation and estimated the ranges. Methods: The authors placed a pure-water phantom on the patient couch of a carbon-ion therapy system and measured the luminescence images with a high-sensitivity, cooled charge-coupled device camera during carbon-ion irradiation. The authors also carried out imaging of three types of phantoms (tap-water, an acrylic block, and a plastic scintillator) and compared their intensities and distributions with those of a phantom containing pure-water. Results: The luminescence images of pure-water phantoms during carbon-ion irradiation showed clear Bragg peaks, and the measured carbon-ion ranges from the images were almost the same as those obtained by simulation. The image of the tap-water phantom showed almost the same distribution as that of the pure-water phantom. The acrylic block phantom’s luminescence image produced seven times higher luminescence and had a 13% shorter range than that of the water phantoms; the range with the acrylic phantom generally matched the calculated value. The plastic scintillator showed ∼15 000 times higher light than that of water. Conclusions: Luminescence imaging during carbon-ion irradiation of water is not only possible but also a promising method for range estimation in carbon-ion therapy.

  7. Luminescence imaging of water during carbon-ion irradiation for range estimation

    International Nuclear Information System (INIS)

    Yamamoto, Seiichi; Komori, Masataka; Koyama, Shuji; Morishita, Yuki; Sekihara, Eri; Akagi, Takashi; Yamashita, Tomohiro; Toshito, Toshiyuki

    2016-01-01

    Purpose: The authors previously reported successful luminescence imaging of water during proton irradiation and its application to range estimation. However, since the feasibility of this approach for carbon-ion irradiation remained unclear, the authors conducted luminescence imaging during carbon-ion irradiation and estimated the ranges. Methods: The authors placed a pure-water phantom on the patient couch of a carbon-ion therapy system and measured the luminescence images with a high-sensitivity, cooled charge-coupled device camera during carbon-ion irradiation. The authors also carried out imaging of three types of phantoms (tap-water, an acrylic block, and a plastic scintillator) and compared their intensities and distributions with those of a phantom containing pure-water. Results: The luminescence images of pure-water phantoms during carbon-ion irradiation showed clear Bragg peaks, and the measured carbon-ion ranges from the images were almost the same as those obtained by simulation. The image of the tap-water phantom showed almost the same distribution as that of the pure-water phantom. The acrylic block phantom’s luminescence image produced seven times higher luminescence and had a 13% shorter range than that of the water phantoms; the range with the acrylic phantom generally matched the calculated value. The plastic scintillator showed ∼15 000 times higher light than that of water. Conclusions: Luminescence imaging during carbon-ion irradiation of water is not only possible but also a promising method for range estimation in carbon-ion therapy.

  8. Metallic oxide nano-clusters synthesis by ion implantation in high purity Fe10Cr alloy

    International Nuclear Information System (INIS)

    Zheng, Ce

    2015-01-01

    ODS (Oxide Dispersed Strengthened) steels, which are reinforced with metal dispersions of nano-oxides (based on Y, Ti and O elements), are promising materials for future nuclear reactors. The detailed understanding of the mechanisms involved in the precipitation of these nano-oxides would improve manufacturing and mechanical properties of these ODS steels, with a strong economic impact for their industrialization. To experimentally study these mechanisms, an analytical approach by ion implantation is used, to control various parameters of synthesis of these precipitates as the temperature and concentration. This study demonstrated the feasibility of this method and concerned the behaviour of alloys models (based on aluminium oxide) under thermal annealing. High purity Fe-10Cr alloys were implanted with Al and O ions at room temperature. Transmission electron microscopy observations showed that the nano-oxides appear in the Fe-10Cr matrix upon ion implantation at room temperature without subsequent annealing. The mobility of implanted elements is caused by the defects created during ion implantation, allowing the nucleation of these nanoparticles, of a few nm in diameter. These nanoparticles are composed of aluminium and oxygen, and also chromium. The high-resolution experiments show that their crystallographic structure is that of a non-equilibrium compound of aluminium oxide (cubic γ-Al 2 O 3 type). The heat treatment performed after implantation induces the growth of the nano-sized oxides, and a phase change that tends to balance to the equilibrium structure (hexagonal α-Al 2 O 3 type). These results on model alloys are fully applicable to industrial materials: indeed ion implantation reproduces the conditions of milling and heat treatments are at equivalent temperatures to those of thermo-mechanical treatments. A mechanism involving the precipitation of nano-oxide dispersed in ODS alloys is proposed in this manuscript based on the obtained experimental results

  9. Polymerization of solid C60 under C60 cluster ion bombardment

    Czech Academy of Sciences Publication Activity Database

    Lavrentiev, Vasyl; Vacík, Jiří; Naramoto, H.; Narumi, K.

    2009-01-01

    Roč. 95, - (2009), s. 867-873 ISSN 0947-8396 R&D Projects: GA AV ČR(CZ) KAN400480701; GA MŠk(CZ) LC06041 Institutional research plan: CEZ:AV0Z10480505 Keywords : fulleren * cluster * bombardment * polymerization Subject RIV: BG - Nuclear, Atomic and Molecular Physics, Colliders Impact factor: 1.595, year: 2009 http://www.springerlink.com/content/0947-8396

  10. Cluster expansion of the solvation free energy difference: Systematic improvements in the solvation of single ions

    Science.gov (United States)

    Pliego, Josefredo R.

    2017-07-01

    The cluster expansion method has been used in the imperfect gas theory for several decades. This paper proposes a cluster expansion of the solvation free energy difference. This difference, which results from a change in the solute-solvent potential energy, can be written as the logarithm of a finite series. Similar to the Mayer function, the terms in the series are related to configurational integrals, which makes the integrand relevant only for configurations of the solvent molecules close to the solute. In addition, the terms involve interaction of solute with one, two, and so on solvent molecules. The approach could be used for hybrid quantum mechanical and molecular mechanics methods or mixed cluster-continuum approximation. A simple form of the theory was applied for prediction of pKa in methanol; the results indicated that three explicit methanol molecules and the dielectric continuum lead to a root of mean squared error (RMSE) of only 1.3 pKa units, whereas the pure continuum solvation model based on density method leads to a RMSE of 6.6 pKa units.

  11. Study of algae's adsorption to uranium ion in water solution

    International Nuclear Information System (INIS)

    Du Yang; Qiu Yongmei; Dan Guiping; Zhang Dong; Lei Jiarong

    2007-01-01

    The adsorption efficiencies of the algae to uranium ion were determined at various pH, uranium ion concentrations, adsorption temperatures and the species of coexisted metal ions, and the effect of coexisted metal ion on the adsorption efficiency was researched. The experimental results at pH= 5-8 are as follows. 1) the adsorption capacity is a constant to be about 1.40 μg/g for the Yantai red alga and the sea spinach, and is changeable in the range of 1.03-2.23 μg/g with pH for the sea edible fungus; 2) for the algae the adsorption efficiency and adsorption capacity are related to uranium ion concentration, and the maximum adsorption efficiency and capacity is 95.8% and 65.4 μg/g, respectively; 3) the adsorption process for 24 h is not dependent on the temperature; 4) the effect of the species of coexisted metal ions on the adsorption capacity of uranium ion is various with the time during adsorption process. (authors)

  12. A Novel Ion Exchange System to Purify Mixed ISS Waste Water Brines for Chemical Production and Enhanced Water Recovery

    Science.gov (United States)

    Lunn, Griffin; Spencer, LaShelle; Ruby, Anna-Maria; McCaskill, Andrew

    2014-01-01

    Current International Space Station water recovery regimes produce a sizable portion of waste water brine. This brine is highly toxic and water recovery is poor: a highly wasteful proposition. With new biological techniques that do not require waste water chemical pretreatment, the resulting brine would be chromium-free and nitrate rich which can allow possible fertilizer recovery for future plant systems. Using a system of ion exchange resins we can remove hardness, sulfate, phosphate and nitrate from these brines to leave only sodium and potassium chloride. At this point modern chlor-alkali cells can be utilized to produce a low salt stream as well as an acid and base stream. The first stream can be used to gain higher water recovery through recycle to the water separation stage while the last two streams can be used to regenerate the ion exchange beds used here, as well as other ion exchange beds in the ISS. Conveniently these waste products from ion exchange regeneration would be suitable as plant fertilizer. In this report we go over the performance of state of the art resins designed for high selectivity of target ions under brine conditions. Using ersatz ISS waste water we can evaluate the performance of specific resins and calculate mass balances to determine resin effectiveness and process viability. If this system is feasible then we will be one step closer to closed loop environmental control and life support systems (ECLSS) for current or future applications.

  13. The influence of the poisoning ions on the residual uranium water treatment

    International Nuclear Information System (INIS)

    Aurelian, F.; Jinescu, G.

    1997-01-01

    This paper studies uranium adsorption from pond waters on an anionic resin, strongly basic - AM type - under conditions of different concentrations of the noxions ions - the nitric, chlorine, carbonate, bicarbonate, sulfate ions - and also various organic substances content under the form of humates. The order in which these ions hinder uranium adsorption on resin and the variation of the loading capacity of the resin, when the concentration of these increase, were established

  14. "Trampoline" ejection of organic molecules from graphene and graphite via keV cluster ions impacts

    Science.gov (United States)

    Verkhoturov, Stanislav V.; Gołuński, Mikołaj; Verkhoturov, Dmitriy S.; Geng, Sheng; Postawa, Zbigniew; Schweikert, Emile A.

    2018-04-01

    We present the data on ejection of molecules and emission of molecular ions caused by single impacts of 50 keV C602+ on a molecular layer of deuterated phenylalanine (D8Phe) deposited on free standing, 2-layer graphene. The projectile impacts on the graphene side stimulate the abundant ejection of intact molecules and the emission of molecular ions in the transmission direction. To gain insight into the mechanism of ejection, Molecular Dynamic simulations were performed. It was found that the projectile penetrates the thin layer of graphene, partially depositing the projectile's kinetic energy, and molecules are ejected from the hot area around the hole that is made by the projectile. The yield, Y, of negative ions of deprotonated phenylalanine, (D8Phe-H)-, emitted in the transmission direction is 0.1 ions per projectile impact. To characterize the ejection and ionization of molecules, we have performed the experiments on emission of (D8Phe-H)- from the surface of bulk D8Phe (Y = 0.13) and from the single molecular layer of D8Phe deposited on bulk pyrolytic graphite (Y = 0.15). We show that, despite the similar yields of molecular ions, the scenario of the energy deposition and ejection of molecules is different for the case of graphene due to the confined volume of projectile-analyte interaction. The projectile impact on the graphene-D8Phe sample stimulates the collective radial movement of analyte atoms, which compresses the D8Phe layer radially from the hole. At the same time, this compression bends and stretches the graphene membrane around the hole thus accumulating potential energy. The accumulated potential energy is transformed into the kinetic energy of correlated movement upward for membrane atoms, thus the membrane acts as a trampoline for the molecules. The ejected molecules are effectively ionized; the ionization probability is ˜30× higher compared to that obtained for the bulk D8Phe target. The proposed mechanism of ionization involves tunneling of

  15. "Trampoline" ejection of organic molecules from graphene and graphite via keV cluster ions impacts.

    Science.gov (United States)

    Verkhoturov, Stanislav V; Gołuński, Mikołaj; Verkhoturov, Dmitriy S; Geng, Sheng; Postawa, Zbigniew; Schweikert, Emile A

    2018-04-14

    We present the data on ejection of molecules and emission of molecular ions caused by single impacts of 50 keV C 60 2+ on a molecular layer of deuterated phenylalanine (D8Phe) deposited on free standing, 2-layer graphene. The projectile impacts on the graphene side stimulate the abundant ejection of intact molecules and the emission of molecular ions in the transmission direction. To gain insight into the mechanism of ejection, Molecular Dynamic simulations were performed. It was found that the projectile penetrates the thin layer of graphene, partially depositing the projectile's kinetic energy, and molecules are ejected from the hot area around the hole that is made by the projectile. The yield, Y, of negative ions of deprotonated phenylalanine, (D8Phe-H) - , emitted in the transmission direction is 0.1 ions per projectile impact. To characterize the ejection and ionization of molecules, we have performed the experiments on emission of (D8Phe-H) - from the surface of bulk D8Phe (Y = 0.13) and from the single molecular layer of D8Phe deposited on bulk pyrolytic graphite (Y = 0.15). We show that, despite the similar yields of molecular ions, the scenario of the energy deposition and ejection of molecules is different for the case of graphene due to the confined volume of projectile-analyte interaction. The projectile impact on the graphene-D8Phe sample stimulates the collective radial movement of analyte atoms, which compresses the D8Phe layer radially from the hole. At the same time, this compression bends and stretches the graphene membrane around the hole thus accumulating potential energy. The accumulated potential energy is transformed into the kinetic energy of correlated movement upward for membrane atoms, thus the membrane acts as a trampoline for the molecules. The ejected molecules are effectively ionized; the ionization probability is ∼30× higher compared to that obtained for the bulk D8Phe target. The proposed mechanism of ionization involves

  16. Cluster-assisted multiple ionization of methyl iodide by a nanosecond laser: Influence of laser intensity on the kinetic energy and peak profile of multicharged ions

    International Nuclear Information System (INIS)

    Wen Lihua; Li Haiyang; Luo Xiaolin; Niu Dongmei; Xiao Xue; Wang Bin; Liang Feng; Hou Keyong; Shao Shiyong

    2006-01-01

    The dependences of kinetic energies and peak profiles of multicharged ions of I q+ (q = 2-3) and C 2+ on the laser intensity have been studied in detail by time-of-flight mass spectrometry, those multicharged ions are produced by irradiation of methyl iodide cluster beam with a nanosecond 532 nm Nd-YAG laser. Our experiments show that the kinetic energies released of multicharged ions increase linearly with the laser intensity in the range of 3 x 10 9 -2 x 10 11 W/cm 2 . The peaks of multicharged ions are split to forward ions and backward ions, and the ratio of the backward ions to forward ions decreases exponentially with laser intensity. The decreasing of backward ions is probably due to Coulomb scattering by the heavier I + ions when they turn around through the laser focus point. The linear dependence of kinetic energy of multicharged ions on laser intensity is interpreted by the ionization mechanism, in which the laser induced inverse bremsstrahlung heating of electron is the rate-limiting step

  17. Operation modes of the FALCON ion source as a part of the AMS cluster tool

    Directory of Open Access Journals (Sweden)

    Girka Oleksii

    2015-06-01

    Full Text Available The paper investigates the options to increase the production yield of temperature compensated surface acoustic wave (SAW devices with a defined range of operational frequencies. The paper focuses on the preparation of large wafers with SiO2 and AlN/Si3N4 depositions. Stability of the intermediate SiO2 layer is achieved by combining high power density UV radiation with annealing in high humidity environment. A uniform thickness of the capping AlN layer is achieved by local high-rate etching with a focused ion beam emitted by the FALCON ion source. Operation parameters and limitations of the etching process are discussed.

  18. Lead-silicate glass surface sputtered by an argon cluster ion beam investigated by XPS

    Czech Academy of Sciences Publication Activity Database

    Zemek, Josef; Jiříček, Petr; Houdková, Jana; Jurek, Karel; Gedeon, O.

    2017-01-01

    Roč. 469, Aug (2017), s. 1-6 ISSN 0022-3093 R&D Projects: GA MŠk LM2015088; GA ČR(CZ) GA15-12580S Institutional support: RVO:68378271 Keywords : lead-silicate glass * XPS * BO * NBO * Argon duster ion beam sputtering * X-ray irradiation Subject RIV: BM - Solid Matter Physics ; Magnetism OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.) Impact factor: 2.124, year: 2016

  19. Compact Chemical Monitor for Silver Ions in Spacecraft Water Systems, Phase I

    Data.gov (United States)

    National Aeronautics and Space Administration — NASA has identified silver ions as the best candidate biocide for use in the potable water system on next-generation spacecraft. Though significant work has been...

  20. Structure and Dynamics of Water on Aqueous Barium Ion and the {001} Barite Surface

    International Nuclear Information System (INIS)

    Stack, Andrew G.; Rustad, James R.

    2007-01-01

    The structure of water and its dynamics affect a number of fundamental properties of an interface. Yet, these properties are often inaccessible experimentally and computational studies including solvent are comparatively few. Here, we estimate the structure and kinetics of water exchange of aqueous barium ions and barium ions within the {001} barite surface using molecular dynamics and the reactive flux method. For the aqueous ion, the Ba-O distance to water in the first hydration shell was found to be 280 pm with a coordination number of 8.3, and the best estimate of the exchange rate constant is 4.8 x 10 9 s -1 , closely matching experimental estimates. For the barite surface, the first shell water distance was 282 pm, with a coordination number of 0.9 and the best estimate of the rate constant for exchange is 1.7 x 10 10 s -1 , 3.5 times faster than that of the aqueous ion.

  1. The Structure and Transport of Water and Hydrated Ions Within Hydrophobic, Nanoscale Channels

    International Nuclear Information System (INIS)

    Holt, J.K.; Herberg, J.L.; Wu, Y.; Schwegler, E.; Mehta, A.

    2009-01-01

    The purpose of this project includes an experimental and modeling investigation into water and hydrated ion structure and transport at nanomaterials interfaces. This is a topic relevant to understanding the function of many biological systems such as aquaporins that efficiently shuttle water and ion channels that permit selective transport of specific ions across cell membranes. Carbon nanotubes (CNT) are model nanoscale, hydrophobic channels that can be functionalized, making them artificial analogs for these biological channels. This project investigates the microscopic properties of water such as water density distributions and dynamics within CNTs using Nuclear Magnetic Resonance (NMR) and the structure of hydrated ions at CNT interfaces via X-ray Absorption Spectroscopy (XAS). Another component of this work is molecular simulation, which can predict experimental measurables such as the proton relaxation times, chemical shifts, and can compute the electronic structure of CNTs. Some of the fundamental questions this work is addressing are: (1) what is the length scale below which nanoscale effects such as molecular ordering become important, (2) is there a relationship between molecular ordering and transport?, and (3) how do ions interact with CNT interfaces? These are questions of interest to the scientific community, but they also impact the future generation of sensors, filters, and other devices that operate on the nanometer length scale. To enable some of the proposed applications of CNTs as ion filtration media and electrolytic supercapacitors, a detailed knowledge of water and ion structure at CNT interfaces is critical.

  2. 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.

  3. Development and test of ion emitter modules for the projects ASPOC/CLUSTER (8th project year) and EQUATOR-S (4th project year). Final report

    International Nuclear Information System (INIS)

    Fehringer, H.M.; Ruedenauer, F.G.; Steiger, W.

    1997-02-01

    Not only was the failure of flight V001 of the newly developed ARIANE-V rocket a disaster for the European space industry and a drawback in the highly competitive launcher business, with the loss of its payload, ESA's 4 scientific CLUSTER satellites, also the work and expectations of hundreds of scientists and engineers were buried in the swamps of French Guyana. The Austrian experiment ASPOC, for which ion emitters have been developed under the contract reported here, was one of the 12 instruments onboard. In a meeting following the launch failure ESA's Science Policy Committee (SPC) decided to immediately rebuild one CLUSTER satellite and use the instrument spare models as the payload. This new mission was called PHOENIX. Furthermore, the SPC initiated studies to look for options of a CLUSTER reflight. The final decision about the future of the CLUSTER project is now due in February 1997. Since ASPOC has been lost, this report only very shortly deals with the work done up to the launch date. More important are two aspects: First, the ion emitters, the product which has been developed within this long term project, are of such high quality that they survived both the explosion of the rocket and the subsequent free fall from 3.6 km height. Ten ion emitters have been recovered from the debris and all of them were still working well. Second, new applications both in the scientific and in the commercial area have been found for the indium ion sources. Under an ESA contract their potential use as ion thrusters has recently successfully been studied. A further contract now has been placed for the development of a prototype ion thruster. Furthermore, the indium ion source has been selected as the primary ion emitter for the time of flight mass spectrometer COSIMA, a key instrument of the ROSETTA mission. Concerning EQUATOR-S, a new set of ion emitter modules has to be built, as those originally foreseen for EQUATOR-S are now being used for PHOENIX. The respective

  4. Structural Characterizations of Palladium Clusters Prepared by Polyol Reduction of [PdCl4]2− Ions

    Directory of Open Access Journals (Sweden)

    Loredana Schiavo

    2016-01-01

    Full Text Available Palladium nanoparticles are of great interest in many industrial fields, ranging from catalysis and hydrogen technology to microelectronics, thanks to their unique physical and chemical properties. In this work, palladium clusters have been prepared by reduction of [PdCl4]2− ions with ethylene glycol, in the presence of poly(N-vinyl-2-pyrrolidone (PVP as stabilizer. The stabilizer performs the important role of nucleating agent for the Pd atoms with a fast phase separation, since palladium atoms coordinated to the polymer side-groups are forced at short distances during nucleation. Quasispherical palladium clusters with a diameter of ca. 2.6 nm were obtained by reaction in air at 90°C for 2 hours. An extensive materials characterization by transmission electron microscopy (TEM, X-ray diffraction (XRD, X-ray photoelectron spectroscopy (XPS, and other characterizations (TGA, SEM, EDS-SEM, and UV-Vis has been performed in order to evaluate the structure and oxidation state of nanopalladium.

  5. Role of isolated and clustered DNA damage and the post-irradiating repair process in the effects of heavy ion beam irradiation

    International Nuclear Information System (INIS)

    Tokuyama, Yuka; Terato, Hiroaki; Furusawa, Yoshiya; Ide, Hiroshi; Yasui, Akira

    2015-01-01

    Clustered DNA damage is a specific type of DNA damage induced by ionizing radiation. Any type of ionizing radiation traverses the target DNA molecule as a beam, inducing damage along its track. Our previous study showed that clustered DNA damage yields decreased with increased linear energy transfer (LET), leading us to investigate the importance of clustered DNA damage in the biological effects of heavy ion beam radiation. In this study, we analyzed the yield of clustered base damage (comprising multiple base lesions) in cultured cells irradiated with various heavy ion beams, and investigated isolated base damage and the repair process in post-irradiation cultured cells. Chinese hamster ovary (CHO) cells were irradiated by carbon, silicon, argon and iron ion beams with LETs of 13, 55, 90 and 200 keV µm -1 , respectively. Agarose gel electrophoresis of the cells with enzymatic treatments indicated that clustered base damage yields decreased as the LET increased. The aldehyde reactive probe procedure showed that isolated base damage yields in the irradiated cells followed the same pattern. To analyze the cellular base damage process, clustered DNA damage repair was investigated using DNA repair mutant cells. DNA double-strand breaks accumulated in CHO mutant cells lacking Xrcc1 after irradiation, and the cell viability decreased. On the other hand, mouse embryonic fibroblast (Mef) cells lacking both Nth1 and Ogg1 became more resistant than the wild type Mef. Thus, clustered base damage seems to be involved in the expression of heavy ion beam biological effects via the repair process. (author)

  6. Interaction of nanosecond laser pulse with tetramethyl silane (Si(CH34 clusters: Generation of multiply charged silicon and carbon ions

    Directory of Open Access Journals (Sweden)

    Purav M. Badani

    2011-12-01

    Full Text Available Present work reports significantly high levels of ionization, eventually leading to Coulomb explosion of Tetramethyl silane (TMS clusters, on interaction with laser pulses of intensity ∼109 W/cm2. Tetramethyl silane clusters, prepared by supersonic expansion were photoionized at 266, 355 or 532 nm and the resultant ions were detected using time-of-flight mass spectrometer. It is observed that wavelength of irradiation and the size of the cluster are crucial parameters which drastically affect the nature of charge species generated upon photoionization of cluster. The results show that clusters absorb significantly higher energy from the laser field at longer wavelengths (532 nm and generate multiply charged silicon and carbon ions which have large kinetic energies. Further, laser-cluster interaction at different wavelengths has been quantified and charge densities at 266, 355 and 532 nm are found to be 4x 1010, 5x 1010 and 5x 1011 charges/cm3 respectively. These unusual results have been rationalized based on dominance of secondary ionization processes at 532 nm ultimately leading to Coulomb explosion of clusters. In another set of experiments, multiply charged ions of Ar (up to +5 state and Kr (up to +6 state were observed when TMS doped inert gas clusters were photoionized at 532 and 355 nm. The extent of energy absorption at these two wavelengths is clearly manifested from the charge state of the atomic ions generated upon Coulomb disintegration of the doped cluster. These experiments thus demonstrate a novel method for generation of multiply charged atomic ions of inert gases at laser intensity of ∼ 109 W/cm2. The average size of the cluster exhibiting Coulomb explosion phenomena under giga watt intensity conditions has been estimated to be ∼ 6 nm. Experimental results obtained in the present work agree qualitatively with the model proposed earlier [D. Niu, H. Li, F. Liang, L. Wen, X. Luo, B. Wang, and H. Qu, J. Chem. Phys. 122, 151103

  7. Molecular depth profiling of multi-layer systems with cluster ion sources

    Energy Technology Data Exchange (ETDEWEB)

    Cheng, Juan [Department of Chemistry, Penn State University, University Park, PA 16802 (United States); Winograd, Nicholas [Department of Chemistry, Penn State University, University Park, PA 16802 (United States)]. E-mail: nxw@psu.edu

    2006-07-30

    Cluster bombardment of molecular films has created new opportunities for SIMS research. To more quantitatively examine the interaction of cluster beams with organic materials, we have developed a reproducible platform consisting of a well-defined sugar film (trehalose) doped with peptides. Molecular depth profiles have been acquired with these systems using C{sub 60} {sup +} bombardment. In this study, we utilize this platform to determine the feasibility of examining buried interfaces for multi-layer systems. Using C{sub 60} {sup +} at 20 keV, several systems have been tested including Al/trehalose/Si, Al/trehalose/Al/Si, Ag/trehalose/Si and ice/trehalose/Si. The results show that there can be interactions between the layers during the bombardment process that prevent a simple interpretation of the depth profile. We find so far that the best results are obtained when the mass of the overlayer atoms is less than or nearly equal to the mass of the atoms in buried molecules. In general, these observations suggest that C{sub 60} {sup +} bombardment can be successfully applied to interface characterization of multi-layer systems if the systems are carefully chosen.

  8. Study of the stabilization energies of halide-water clusters: An application of first-principles interaction potentials based on a polarizable and flexible model

    International Nuclear Information System (INIS)

    Ayala, Regla; Martinez, Jose M.; Pappalardo, Rafael R.; Sanchez Marcos, Enrique

    2004-01-01

    The aim of this work is to compute the stabilization energy E stab (n) of [X(H 2 O) n ] - (X≡F, Br, and I for n=1-60) clusters from Monte Carlo simulations using first-principles ab initio potentials. Stabilization energy of [X(H 2 O) n ] - clusters is defined as the difference between the vertical photodeachment energy of the cluster and the electron affinity of the isolated halide. On one hand, a study about the relation between cluster structure and the E stab (n) value, as well as the dependence of the latter with temperature is performed, on the other hand, a test on the reliability of our recently developed first-principles halide ion-water interaction potentials is carried out. Two different approximations were applied: (1) the Koopmans' theorem and (2) calculation of the difference between the interaction energy of [X(H 2 O) n ] - and [X(H 2 O) n ] clusters using the same ab initio interaction potentials. The developed methodology allows for using the same interaction potentials in the case of the ionic and neutral clusters with the proviso that the charge of the halide anion was switched off in the latter. That is, no specific parametrization of the interaction potentials to fit the magnitude under study was done. The good agreement between our predicted E stab (n) and experimental data allows us to validate the first-principles interaction potentials developed elsewhere and used in this study, and supports the fact that this magnitude is mainly determined by electrostatic factors, which can be described by our interaction potentials. No relation between the value of E stab (n) and the structure of clusters has been found. The diversity of E stab (n) values found for different clusters with similar interaction energy indicates the need for statistical information to properly estimate the stabilization energy of the halide anions. The effect of temperature in the prediction of the E stab (n) is not significant as long as it was high enough to avoid

  9. 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

  10. Removal of uranyl ions from residual waters using some algae types

    International Nuclear Information System (INIS)

    Cecal, A.; Palamaru, I.; Humelnicu, D.; Popa, K.; Salaru, V.V.; Rudic, V.; Gulea, A.

    1999-01-01

    This paper deals with a study on the bioaccumulation of uranyl ions resulted from residual effluents by means of some microbiological collectors: Scenedesmus quadricauda, Anabaena karakumica, Calothrix brevissima, Penicillinium sp, as well as the Glucid extract of Porphyridium cruentum, under various experimental conditions. The retaining degree of the bioaccumulated uranyl ions, as well as the leaching degree, in HCl and H 2 O media, of the same ions previously retained on algae were established. The retaining degree decreases in the series: Scenedesmus quadricauda > Anabaena karakumica > Penicillinium sp > Calothrix brevissima. The leaching effect of bioaccumulated uranyl ions is higher in hydrochloric acid than in water. (author)

  11. Contributions of secondary fragmentation by carbon ion beams in water phantom: Monte Carlo simulation

    International Nuclear Information System (INIS)

    Ying, C K; Bolst, David; Tran, Linh T.; Guatelli, Susanna; Rosenfeld, A. B.; Kamil, W A

    2017-01-01

    Heavy-particle therapy such as carbon ion therapy is currently very popular because of its superior conformality in terms of dose distribution and higher Relative Biological Effectiveness (RBE). However, carbon ion beams produce a complex mixed radiation field, which needs to be fully characterised. In this study, the fragmentation of a 290 MeV/u primary carbon ion beam was studied using the Geant4 Monte Carlo Toolkit. When the primary carbon ion beam interacts with water, secondary light charged particles (H, He, Li, Be, B) and fast neutrons are produced, contributing to the dose, especially after the distal edge of the Bragg peak. (paper)

  12. Removal of uranyl ions from residual waters using some algae types

    International Nuclear Information System (INIS)

    Cecal, Al.; Rudic, V.; Gulea, A.; Palamaru, I.; Humelnicu, D.; Salaru, V.V.; Popa, K.

    1997-01-01

    This paper deals with a study on the bioaccumulation of uranyl ions resulted from residual effluents, by means of some microbiological collectors: Scenedesmus quadricauda, Anabaena karakumica, Calothrix brevissima, Penicillium sp, as well as the Glucide extract of Porphyridium cruentum, in several experimental conditions. The retaining degree of the bioaccumulated uranyl ions, as well as the leaching degree, in HCl and H 2 O media, of the same ions previously retained on algae, were karakumica >Penicillium sp> Calothrix brevissima. The leaching effect of bioaccumulated uranyl ions is higher in hydrochloric acid then in water. (authors)

  13. Separation and recovery of chromium and vanadium metal ions from waste waters

    International Nuclear Information System (INIS)

    Rothmann, H.; Bauer, G.; Stuhr, A.; Retelsdorf, H-J.

    1987-01-01

    Possibilities of Cr- and V- recovery from waste waters, precipitation of chromate and vanadate ions as insoluble compounds, absorption of Cr and V on solid ion exchange resins, absorption of Cr and V on fluid ion exchangers. Extraction with fluid exchangers: simultaneous extraction of Cr and V with Ion Exchanger Hoe F 1857 to determine the distribution isotherms, separate extraction of Cr in a continuously operating mixer-settler plant, separate extraction of vanadate in a constantly operating mixer-settler plant, test with an extraction column, losses in the organic phase during chromium and vanadium extraction, discussion of the test results and economic considerations

  14. Fluoride ions sorption of the water using natural and modified hematite with aluminium hydroxide

    International Nuclear Information System (INIS)

    Teutli S, E. A.

    2011-01-01

    Fluorine is a mineral known for its dental benefits, but fluoride ions can cause fluoro sis in excessive quantities. There are many epidemiological studies on possible adverse effects resulting from prolonged ingestion of fluoride through drinking water. These studies demonstrate that fluoride mainly affects the bone tissue (bones and teeth), may produce an adverse effect on tooth enamel and can cause mild dental fluoro sis at concentrations from 0.9 to 1.2 mg/L in drinking water. In several states of Mexico, water contaminated with fluoride ions can be found, such as Aguascalientes, Chihuahua, Coahuila, Durango, Guanajuato, Sonora, Zacatecas, San Luis Potosi and Jalisco, where the fluoride ions levels are higher than 1.5 mg/L, established by the Mexican Official Standard (NOM-127-Ssa-2000) which sets the permissible limits of water for human use and consumption. Currently, several technologies have been proposed to remove fluoride ions from water such as precipitation methods which are based on the addition of chemicals to water and sorption methods to removed fluoride ions by sorption or ion exchange reactions by some suitable substrate capable of regenerate and reuse. In this work, the sorption of fluoride ions using unmodified and modified hematite with aluminum hydroxide to remove fluoride ions from water by bath experiments was studied. The hematite was modified by treating it with aluminum hydroxide, NaOH and Al 2 (SO 4 ) 3 solutions. The characterization of hematite before and after modification with aluminum hydroxide was studied by X-ray diffraction, scanning electron microscopy, EDS and Bet. The effect of ph, contact time, concentration of fluoride ions, and the dose of sorbent on the sorption of fluoride ions by the modified hematite were studied. Equilibrium was reached within 48 hours of contact time and the maximum sorption of fluoride ions were in the range pH eq between 2.3 and 6.2. Sorption capacities of fluoride ions as a function of dose of

  15. Formation of positive cluster ions Li(n) Br (n = 2-7) and ionization energies studied by thermal ionization mass spectrometry.

    Science.gov (United States)

    Veličković, S R; Đustebek, J B; Veljković, F M; Veljković, M V

    2012-05-01

    Clusters of the type Li(n)X (X = halides) can be considered as potential building blocks of cluster-assembly materials. In this work, Li(n)Br (n = 2-7) clusters were obtained by a thermal ionization source of modified design and selected by a magnetic sector mass spectrometer. Positive ions of the Li(n)Br (n = 4-7) cluster were detected for the first time. The order of ion intensities was Li(2)Br(+) > Li(4)Br(+) > Li(5)Br(+) > Li(6)Br(+) > Li(3)Br(+). The ionization energies (IEs) were measured and found to be 3.95 ± 0.20 eV for Li(2)Br, 3.92 ± 0.20 eV for Li(3)Br, 3.93 ± 0.20 eV for Li(4)Br, 4.08 ± 0.20 eV for Li(5)Br, 4.14 ± 0.20 eV for Li(6)Br and 4.19 ± 0.20 eV for Li(7)Br. All of these clusters have a much lower ionization potential than that of the lithium atom, so they belong to the superalkali class. The IEs of Li(n)Br (n = 2-4) are slightly lower than those in the corresponding small Li(n) or Li(n)H clusters, whereas the IEs of Li(n)Br are very similar to those of Li(n) or Li(n)H for n = 5 and 6. The thermal ionization source of modified design is an important means for simultaneously obtaining and measuring the IEs of Li(n)Br (n = 2-7) clusters (because their ions are hermodynamically stable with respect to the loss of lithium atoms in the gas phase) and increasingly contributes toward the development of clusters for practical applications. Copyright © 2012 John Wiley & Sons, Ltd.

  16. Determination of fluoride ions in water by condutometric titration with lanthanum nitrates

    International Nuclear Information System (INIS)

    Alves, J.C.

    1986-01-01

    An alternative method for determining fluoride ions in drinking water by condutometric titration using La(NO 3 ) 3 as titrant is presented. The method is based on previous separation of fluoride from sample by distillation at 135 0 C. The pH of the distillated is adjusted between 5,5 - 6,0; ethanol is adicioned in 50% titrating the resultant solution with La(NO 3 ) 3 . In these conditions, fluoride ions are determined with accuracy respectively, 5% and 4%. Natural samples of drinking water were analysed by this method and by the ion selective method, with agreement among the results. (author) [pt

  17. 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.

  18. Ion emission in solids bombarded with Aun+ (n = 1 - 9) clusters accelerated within the 0.15 - 1.25 MeV energy range

    International Nuclear Information System (INIS)

    Wehbe, Nimer

    2006-06-01

    This experimental work is devoted to the study of the ion emission in solids at the impact of gold clusters of energies within 0.15 to 1.25 MeV range. The physics of ion-solid collisions and the theoretical models of sputtering of solids under ion bombardment are presented in the first chapter. The chapter no. 2 deals with the description of the experimental setup. The study of a gold target allowed to evidence the role of the size and energy of the clusters in determining the emission intensity and the mass distribution of the ions. The 4. chapter gives results from the study of cesium iodide in which the intense emission of CsI clusters could be investigated quantitatively due to multiplicity measurements. Finally, the chapter no. 5 was devoted to the study of a biologic molecule, the phenylalanine, and of a pesticide molecule, chlorosulfuron. This work evidenced the importance of clusters for surface analyses by mass spectrometry

  19. Carbon nanotube growth from catalytic nano-clusters formed by hot-ion-implantation into the SiO{sub 2}/Si interface

    Energy Technology Data Exchange (ETDEWEB)

    Hoshino, Yasushi, E-mail: yhoshino@kanagawa-u.ac.jp [Department of Information Sciences, Kanagawa University, 2946 Tsuchiya, Hiratsuka, Kanagawa 259-1293 (Japan); Arima, Hiroki; Yokoyama, Ai; Saito, Yasunao; Nakata, Jyoji [Department of Information Sciences, Kanagawa University, 2946 Tsuchiya, Hiratsuka, Kanagawa 259-1293 (Japan)

    2012-07-01

    We have studied growth of chirality-controlled carbon nanotubes (CNTs) from hot-implantation-formed catalytic nano-clusters in a thermally grown SiO{sub 2}/Si substrate. This procedure has the advantage of high controllability of the diameter and the number of clusters by optimizing the conditions of the ion implantation. In the present study, Co{sup +} ions with ion dose of 8 Multiplication-Sign 10{sup 16} cm{sup -2} are implanted in the vicinity of the SiO{sub 2}/Si interface at 300 Degree-Sign C temperature. The implanted Co atoms located in the SiO{sub 2} layer has an amorphous-like structure with a cluster diameter of several nm. In contrast, implanted Co atoms in the Si substrate are found to take a cobalt silicide structure, confirmed by the high-resolution image of transmission electron microscope. CNTs are grown by microwave-plasma-enhanced chemical vapor deposition. We have confirmed a large amount of vertically-aligned multi-walled CNTs from the Co nano-clusters formed by the hot-ion-implantation near the SiO{sub 2}/Si interface.

  20. Proceedings of the Cooling, Condensation, and Storage of Hydrogen Cluster Ions Workshop Held in Menlo Park, California on 8-9 January 1987.

    Science.gov (United States)

    1987-12-01

    5. Low susceptibility to accidental annihilation: Because large .4 cluster ions can be dynamically stored and have relatively small physical...1985. 10. Echt 0., Casero R., and Soler J. M., private communication. 7 0 p 0 N’. ’A. "--V ~N A f’~w N’.? .~ N’. ~b0aN N~ Robert L. Forward Prospects

  1. The Effect of Ion Multi-scales on Magnetic Reconnection in Earth's Magnetotail - Cluster Observations"

    Science.gov (United States)

    Shojaei Ardakani, A.; Mouikis, C.; Kistler, L. M.; Torbert, R. B.; Roytershteyn, V.; Omelchenko, Y.

    2017-12-01

    A recent statistical study, using Cluster observations, showed that during substorms, a higher O+ content in the plasma sheet during the substorm growth phase, makes it more difficult to trigger reconnection [Liu et al, 2013]. In addition, they showed that, in contrast to predictions that the reconnection rate during the substorm expansion phase slows down in the presence of O+, the magnetotail unloading rate is actually faster when the O+ content is higher. This could be due to a faster local reconnection rate or due to reconnection occurring over a greater width in the tail when the O+ content of the plasma sheet is high. To address this question, we use reconnection events observed by Cluster that have different densities of O+ and we determine the local reconnection rate. For the calculation of the reconnection rate we use CODIF observations from the boundary layer/lobes around flow reversals where the distribution functions show signatures of the presence of cold plasma convecting towards the current sheet. In addition, we use timing analysis to deduce the movement of the x-line. This methodology will be compared with the estimation of the reconnection rate using results from fully kinetic and hybrid particle-in-cell simulations that model reconnection in the presence of O+ in both local geometry and in a model magnetotail equilibrium. Finally, we use the deduced local reconnection rate together with the total magnetotail pressure rate of change (from Liu et al., [2013]) to estimate the cross-tail extent of the reconnecting plasma sheet.

  2. ADSORPTION OF STRONTIUM IONS FROM WATER ON MODIFIED ACTIVATED CARBONS

    Directory of Open Access Journals (Sweden)

    Mihai Ciobanu

    2016-12-01

    Full Text Available Adsorption of strontium ions from aqueous solutions on active carbons CAN-7 and oxidized CAN-8 has been studied. It has been found that allure of the adsorption isotherms for both studied active carbons are practically identical. Studies have shown that the adsorption isotherms for strontium ions from aqueous solutions are well described by the Langmuir and Dubinin-Radushkevich equations, respectively. The surface heterogeneity of activated carbons CAN-7 and oxidized CAN-8 has been assessed by using Freundlich equation.

  3. 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.

  4. Electrochemical sensing of ammonium ion at the water/1,6-dichlorohexane interface.

    Science.gov (United States)

    Ribeiro, José A; Silva, F; Pereira, Carlos M

    2012-01-15

    In this work, ion transfer and facilitated ion transfer of ammonium ion by a lipophilic cyclodextrin is investigated at the water/1,6-dichlorohexane micro-interface, using electrochemical approaches (cyclic voltammetry, differential pulse voltammetry and square wave voltammetry). The association constant has been obtained for the complex between ammonium ion and the cyclodextrin. Experimental conditions for the analytical determination of ammonium ion were established and a detection limit of 0.12 μM was obtained. The amperometric sensor gave a current response proportional to the ammonium ion concentration in the range from 4.2 to 66 μM. Copyright © 2011 Elsevier B.V. All rights reserved.

  5. Determination of Monochloroacetic Acid in Swimming Pool Water by Ion Chromatography-Conductivity Detection

    Directory of Open Access Journals (Sweden)

    Maria Pythias B. Espino

    2013-12-01

    Full Text Available In this study, an analytical method involving ion chromatography with conductivity detection was developed and optimized for the determination of monochloroacetic acid in swimming pool water. The ion chromatographic method has a detection limit of 0.02 mg L-1 and linear range of 0.05 to 1.0 mg L-1 with correlation coeff icient of 0.9992. The method is reproducible with percent RSD of 0.052% (n=10. The recovery of monochloroacetic acid spiked in different water types (bottled, tap and swimming pool water ranged from 28 to 122%. In dilute solutions, chloride and bromide were simultaneously analyzed along with monochloroacetic acid using the optimized method. Chloride and bromide have detection limits of 0.01 to 0.05 mg L-1, respectively. The usefulness of the ion chromatographic method was demonstrated in the analysis of monochloroacetic acid in swimming pool water samples. In such highly-chlorinated samples, an Ag/H cartridge was used prior to the ion chromatographic determination so as to minimize the signal due to chloride ion. Monochloroacetic acid was detected in concentrations between 0.020 and 0.093 mg L-1 in three of the six swimming pool water samples studied. The presence of monochloroacetic acid in the swimming pool water samples suggests the possible occurrence of other disinfection by-products in these waters.

  6. Determination of Monochloroacetic Acid in Swimming Pool Water by Ion Chromatography-Conductivity Detection

    Directory of Open Access Journals (Sweden)

    Maria Pythias B. Espino

    2013-02-01

    Full Text Available In this study, an analytical method involving ion chromatography with conductivity detection was developed and optimized for the determination of monochloroacetic acid in swimming pool water. The ion chromatographic method has a detection limit of 0.02 mg L-1 and linear range of 0.05 to 1.0 mg L-1 with correlation coeff icient of 0.9992. The method is reproducible with percent RSD of 0.052% (n=10. The recovery of monochloroacetic acid spiked in different water types (bottled, tap and swimming pool water ranged from 28 to 122%. In dilute solutions, chloride and bromide were simultaneously analyzed along with monochloroacetic acid using the optimized method. Chloride and bromide have detection limits of 0.01 to 0.05 mg L-1, respectively. The usefulness of the ion chromatographic method was demonstrated in the analysis of monochloroacetic acid in swimming pool water samples. In such highly-chlorinated samples, an Ag/H cartridge was used prior to the ion chromatographic determination so as to minimize the signal due to chloride ion. Monochloroacetic acid was detected in concentrations between 0.020 and 0.093 mg L-1 in three of the six swimming pool water samples studied. The presence of monochloroacetic acid in the swimming pool water samples suggests the possible occurrence of other disinfection by-products in these waters.

  7. Plasma diagnostics of the SIMPA Ecr ion source by X-ray spectroscopy, Collisions of H-like Neon ions with Argon clusters; Diagnostic du plasma de la source d'ions ECR SIMPA par spectroscopie X, Collision d'ions neon hydrogenoides avec des agregats d'argon

    Energy Technology Data Exchange (ETDEWEB)

    Adrouche, N

    2006-09-15

    The first part of this thesis is devoted to the SIMPA ECR ion source characterization, first, I explored the ion source's capacities on the point of view of extracted currents for three elements, argon, krypton and neon. By analyzing the Bremsstrahlung spectra, I determined the electronic temperature in the plasma and the electronic and ionic densities. In a second time, I recorded high resolution X-spectra of argon and krypton plasma's. By taking into account the principal mechanisms of production of a K hole in the ions inside the plasma, I determined the ionic densities of the high charge states of argon. Lastly, I highlighted a correlation between the ions charge states densities with the intensities of extracted currents. The second part of the thesis is devoted to Ne{sup 9+-} argon clusters collisions. First, I presented simple and effective theoretical models allowing to describe the phenomena occurring during a collision, from the point of view of the projectile. I carried out a simulation for a collision of an ion Ne{sup 9+} with an argon cluster of a given size, which has enabled us to know the energy levels populated during the electronic capture and to follow the number of electrons in each projectile shell. Lastly, I presented the first results of a collision between a Ne{sup 9+} beam and argon clusters. These results, have enabled me by using projectile X-ray spectroscopy during the ions-clusters collision, to evidence a strong clustering of targets atoms and to highlight an electronic multi-capture in the projectile ion excited states. (author)

  8. Changes in cluster magnetism and suppression of local superconductivity in amorphous FeCrB alloy irradiated by Ar{sup +} ions

    Energy Technology Data Exchange (ETDEWEB)

    Okunev, V.D., E-mail: okunev@mail.fti.ac.donetsk.ua [Donetsk Physiko-Technical Institute, Ukrainian Academy of Sciences, av. Nauki 46, 03028 Kiev (Ukraine); Samoilenko, Z.A. [Donetsk Physiko-Technical Institute, Ukrainian Academy of Sciences, av. Nauki 46, 03028 Kiev (Ukraine); Szymczak, H.; Szewczyk, A.; Szymczak, R.; Lewandowski, S.J.; Aleshkevych, P.; Malinowski, A.; Gierłowski, P.; Więckowski, J. [Institute of Physics, Polish Academy of Sciences, Al. Lotnikow 32/46, 02-668 Warsaw (Poland); Wolny-Marszałek, M.; Jeżabek, M. [Institute of Nuclear Physics, Polish Academy of Sciences, Krakow (Poland); Varyukhin, V.N. [Donetsk Physiko-Technical Institute, Ukrainian Academy of Sciences, av. Nauki 46, 03028 Kiev (Ukraine); Antoshina, I.A. [Obninsk State Technical University of Atomic Energy, 249020 Obninsk (Russian Federation)

    2016-02-01

    We show that cluster magnetism in ferromagnetic amorphous Fe{sub 67}Cr{sub 18}B{sub 15} alloy is related to the presence of large, D=150–250 Å, α-(Fe Cr) clusters responsible for basic changes in cluster magnetism, small, D=30–100 Å, α-(Fe, Cr) and Fe{sub 3}B clusters and subcluster atomic α-(Fe, Cr, B) groupings, D=10–20 Å, in disordered intercluster medium. For initial sample and irradiated one (Φ=1.5×10{sup 18} ions/cm{sup 2}) superconductivity exists in the cluster shells of metallic α-(Fe, Cr) phase where ferromagnetism of iron is counterbalanced by antiferromagnetism of chromium. At Φ=3×10{sup 18} ions/cm{sup 2}, the internal stresses intensify and the process of iron and chromium phase separation, favorable for mesoscopic superconductivity, changes for inverse one promoting more homogeneous distribution of iron and chromium in the clusters as well as gigantic (twice as much) increase in density of the samples. As a result, in the cluster shells ferromagnetism is restored leading to the increase in magnetization of the sample and suppression of local superconductivity. For initial samples, the temperature dependence of resistivity ρ(T)~T{sup 2} is determined by the electron scattering on quantum defects. In strongly inhomogeneous samples, after irradiation by fluence Φ=1.5×10{sup 18} ions/cm{sup 2}, the transition to a dependence ρ(T)~T{sup 1/2} is caused by the effects of weak localization. In more homogeneous samples, at Φ=3×10{sup 18} ions/cm{sup 2}, a return to the dependence ρ(T)~T{sup 2} is observed. - Highlights: • The samples at high dose of ion irradiation become more homogeneous. • Gigantic increase in density of the samples (twice as much) is observed. • Ferromagnetism in large Fe–Cr clusters is restored. • Ferromagnetism of Fe–Cr clusters suppresses local superconductivity in them. • The participation of quantum defects in scattering of electrons is returned.

  9. Contrast of dry and water-saturated arabidopsis seeds irradiated by MeV energy ions

    International Nuclear Information System (INIS)

    Mei Tao; Qin Huaili; Xue Jianming; Wang Yugang

    2007-01-01

    The dry and water-saturated seeds of Arabidopsis thaliana were irradiated by H + ions with 6.5 MeV in atmosphere. The ion fluence used in this experiment was in the range of 4 x 10 9 -1 x 10 14 ions/cm 2 . According to the structure of the seed and TRIM simulation, the ions with the energy of 6.5 MeV can penetrate the whole seed. The experiment shows that the fluence-response curves for the dry seeds and water-saturated seeds had distinct shoulders and reduced rapidly. The experimental results show that the water-imbibed seeds were more sensitive than the dry seeds and the reason is from free radicals reaction. A model has been constructed, and primely simulates the experiment data. (authors)

  10. 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.

  11. Observation of ions with energies above 100 keV produced by the interaction of a 60-fs laser pulse with clusters

    International Nuclear Information System (INIS)

    Dobosz, S.; Schmidt, M.; Perdrix, M.; Meynadier, P.; Gobert, O.; Normand, D.; Ellert, K.; Blenski, T.; Faenov, A.Ya.; Magunov, A.I.; Pikuz, T.A.; Skobelev, I.Yu.; Andreev, N.E.

    1999-01-01

    The x-ray spectra of a plasma generated by heating CO 2 and Ar clusters with high-intensity femtosecond laser pulses with q las ≅10 18 W/cm 2 are investigated. Spatially resolved x-ray spectra of a cluster plasma are obtained for the first time. Photoionization absorption is observed to influence the spectral line profiles. The recorded features of the x-ray emission spectra definitely indicate the existence of a large relative number of excited ions (≅10 -2 -10 -3 ) with energies of 0.1-1 MeV in such a plasma. Possible mechanisms underlying the acceleration of ions to high energies are discussed. It is shown that the experimental results can be attributed to the influence of ponderomotive forces in standing waves generated by the reflection of laser radiation from the clusters

  12. 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....

  13. 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

  14. Water network-mediated, electron-induced proton transfer in [C{sub 5}H{sub 5}N ⋅ (H{sub 2}O){sub n}]{sup −} clusters

    Energy Technology Data Exchange (ETDEWEB)

    DeBlase, Andrew F.; Wolke, Conrad T.; Johnson, Mark A., E-mail: jordan@pitt.edu, E-mail: nhammer@olemiss.edu, E-mail: mark.johnson@yale.edu [Department of Chemistry, Yale University, P.O. Box 208107, New Haven, Connecticut 06520 (United States); Weddle, Gary H. [Department of Chemistry, Yale University, P.O. Box 208107, New Haven, Connecticut 06520 (United States); Department of Chemistry, Fairfield University, 1073 North Benson Road, Fairfield, Connecticut 06824 (United States); Archer, Kaye A.; Jordan, Kenneth D., E-mail: jordan@pitt.edu, E-mail: nhammer@olemiss.edu, E-mail: mark.johnson@yale.edu [Department of Chemistry, University of Pittsburgh, 219 Parkman Avenue, Pittsburgh, Pennsylvania 15260 (United States); Kelly, John T.; Tschumper, Gregory S.; Hammer, Nathan I., E-mail: jordan@pitt.edu, E-mail: nhammer@olemiss.edu, E-mail: mark.johnson@yale.edu [Department of Chemistry and Biochemistry, University of Mississippi, University, Mississippi 38677 (United States)

    2015-10-14

    The role of proton-assisted charge accommodation in electron capture by a heterocyclic electron scavenger is investigated through theoretical analysis of the vibrational spectra of cold, gas phase [Py ⋅ (H{sub 2}O){sub n=3−5}]{sup −} clusters. These radical anions are formed when an excess electron is attached to water clusters containing a single pyridine (Py) molecule in a supersonic jet ion source. Under these conditions, the cluster ion distribution starts promptly at n = 3, and the photoelectron spectra, combined with vibrational predissociation spectra of the Ar-tagged anions, establish that for n > 3, these species are best described as hydrated hydroxide ions with the neutral pyridinium radical, PyH{sup (0)}, occupying one of the primary solvation sites of the OH{sup −}. The n = 3 cluster appears to be a special case where charge localization on Py and hydroxide is nearly isoenergetic, and the nature of this species is explored with ab initio molecular dynamics calculations of the trajectories that start from metastable arrangements of the anion based on a diffuse, essentially dipole-bound electron. These calculations indicate that the reaction proceeds via a relatively slow rearrangement of the water network to create a favorable hydration configuration around the water molecule that eventually donates a proton to the Py nitrogen atom to yield the product hydroxide ion. The correlation between the degree of excess charge localization and the evolving shape of the water network revealed by this approach thus provides a microscopic picture of the “solvent coordinate” at the heart of a prototypical proton-coupled electron transfer reaction.

  15. Fog deposition fluxes of water and ions to a mountainous site in Central Europe

    Science.gov (United States)

    Klemm, Otto; Wrzesinsky, Thomas

    2007-09-01

    Fog and precipitation composition and deposition were measured over a 1-yr period. Ion concentrations were higher in fog than in precipitation by factors of between 6 and 18. The causes of these differences were less dilution of fog water due to non-availability of condensable water vapour, and more efficient transfer of surface emissions to fog water as compared to rain water or snow. Fogwater and dissolved ions depositions were measured with eddy covariance in combination with a bulk fogwater collector. Annual fogwater deposition was 9.4% that of precipitation. The annual deposition of ions through fog was of the same order as that for precipitation. Ammonium, representing local emission sources, had 46% more annual deposition through fog than through precipitation. The fog droplet number and mass size distributions are reported. Fog droplets of 15 μm diameter contribute most to the deposition flux. The variability of processes and parameters contributing to deposition of ions through fog (ion concentrations in fog water, liquid water content in air, fog duration and turbulence) is high.

  16. Na Cl ion pair association in water-DMSO mixtures: Effect of ion pair ...

    Indian Academy of Sciences (India)

    The 12-6-1 potential model predicts running coordination numbers closest to experimental data. Keywords. ... value of interaction energy minimum between the Na. + and Cl. − ..... ion pair mostly remains as a CIP, a fair amount of SAIP is also ...

  17. Cleaning Water Contaminated with Heavy Metal Ions Using Pyrolyzed Biochar Adsorbents

    Science.gov (United States)

    The extraction of pollutants from water using activated biochar materials is a low cost, sustainable approach for providing safe water in developing countries. The adsorption of copper ions, Cu (II), onto banana peels that were dried, pyrolyzed and activated was studied and compa...

  18. [Partitioning of taxifolin-iron ions complexes in octanol-water system].

    Science.gov (United States)

    Shatalin, Iu V; Shubina, V S

    2014-01-01

    The composition of taxifolin-iron ions complexes in an octanol-water biphasic system was studied using the method of absorption spectrophotometry. It was found that at pH 5.0 in an aqueous biphasic system the complex of [Tf2 x Fe x (OH)k(H2O)8-k] is present, but at pH 7.0 and 9.0 the complexes of [Tf2 x Fe x (OH)k(H2O)2-k] and [Tf x Fe x OH)k(H2O)4-k] are predominantly observed. The formation of a stable [Tf3 x Fe] complex occurred in octanol phase. The charged iron ion of this complex is surrounded by taxifolin molecules, which shield the iron ion from lipophilic solvent. During transition from water to octanol phase the changes of the composition of complexes are accompanied by reciprocal changes in portion of taxifolin and iron ions in these phases. It was shown that the portion of taxifolin in aqueous solution in the presence of iron ions is increased at high pH values, and the portion of iron ions is minimal at pH 7.0. In addition, the parameters of solubility limits of taxifolin-iron ions complexes in an aqueous solution were determined. The data obtained gain a better understanding of the role of complexation of polyphenol with metal of variable valency in passive transport of flavonoids and metal ions across lipid membranes.

  19. [Ultrasound induced the formation of nitric oxide and nitrosonium ions in water and aqueous solutions].

    Science.gov (United States)

    Stepuro, I I; Adamchuk, R I; Stepuro, V I

    2004-01-01

    Nitric oxide, nitrosonium ions, nitrites, and nitrates are formed in water saturated with air under the action of ultrasound. Nitrosonium ions react with water and hydrogen peroxide to form nitrites and nitrates in sonicated solution, correspondingly. Nitric oxide is practically completely released from sonicated water into the atmosphere and reacts with air oxygen, forming NOx compounds. The oxidation of nitric oxide in aqueous medium by hydroxyl radicals and dissolved oxygen is a minor route of the formation of nitrites and nitrates in ultrasonic field.

  20. 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.

  1. Switchover of reactions of solvated electrons with nitrate ions and ammonium ions in propanol-water solvents

    International Nuclear Information System (INIS)

    Kang, T.B.; Freeman, G.R.

    1993-01-01

    The reaction rate constants of e s - with ammonium nitrate (∼0.1 mol m -3 ) in 1-propanol-water and 2-propanol-water binary solvents correspond to [e s - + (NO 3 - ) s ] reaction in the water-rich solvents, and to [e s - + (NH 4 + ) s ] reaction in alcohol-rich solvents. The overall rate constant is smaller in solvents with 40-99 mol% water, with a minimum at 70 mol% water. The Arrhenius temperature coefficient is 26 kJ mol -1 in each pure propanol solvent, increases to 29 kJ mol -1 at 40 mol% water, then decreases to 17 kJ mol -1 in pure water solvent. The high reaction rates in the single component solvents, alcohol or water, are limited mainly by solvent processes related to shear viscosity (diffusion) and dielectric relaxation (dipole reorientation). Rate constants reported for concentrated solutions (50-1000 mol m -3 ) of ammonium and nitrate salts in methanol have been quantitatively reinterpreted in terms of the ion atmosphere model. 28 refs., 5 figs., 2 tabs

  2. Evaluation of bactericidal efficacy of silver ions on Escherichia coli for drinking water disinfection.

    Science.gov (United States)

    Pathak, Satya P; Gopal, K

    2012-07-01

    The purpose of this study is the development of a suitable process for the disinfection of drinking water by evaluating bactericidal efficacy of silver ions from silver electrodes. A prototype of a silver ioniser with silver electrodes and control unit has been fabricated. Silver ions from silver electrodes in water samples were estimated with an atomic absorption spectrophotometer. A fresh culture of Escherichia coli (1.75 × 10(3) c.f.u./ml) was exposed to 1, 2, 5, 10 and 20 ppb of silver ions in 100 ml of autoclaved tap water for 60 min. The effect of different pH and temperatures on bactericidal efficacy was observed at constant silver ion concentration (5 ppb) and contact time of 30 min. The maximum bactericidal activity (100%) was observed at 20 ppb of silver ion concentration indicating total disinfection after 20 min while minimum bactericidal activity (25%) was observed after 10 min at 01 ppb of silver ions. Likewise, 100% bactericidal activity was noticed with 2, 5 and 10 ppb of silver ions after 60, 50 and 40 min, respectively. Bactericidal activity at pH 5, 6, 7, 8 and 9 was observed at 79.9%, 79.8%, 80.5%, 100% and 100%, respectively, whereas it was 80.4%, 88.3%, 100%, 100% and 100% at 10°C, 20°C, 30°C, 40°C and 50°C, respectively. The findings of this study revealed that very low concentrations of silver ions at pH 8-9 and temperature >20°C have bactericidal efficacy for total disinfection of drinking water. Silver ionisation is suitable for water disinfection and an appropriate alternative to chlorination which forms carcinogenic disinfection by-products.

  3. 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

  4. Body ion loss as a bioindicator of water quality impaired by coal mining

    International Nuclear Information System (INIS)

    Grippo, R.S.; Dunson, W.A.

    1994-01-01

    Protection of surface waters receiving discharges from coal mines is currently based on performance standards set by the EPA after passage of the Clean Water Act. These standards were technology-driven and reflect the Best Achievable Control Technology (BAT) available at the time of promulgation. Changes proposed as part of the upcoming reauthorization of the US Clean Water Act suggest that such technology-based standards may be reevaluated in light of more recent information on the toxicological effect of mine discharges on aquatic biota. The authors present here a physiological-based method for evaluating the site-specific toxicity of mine-derived discharges into receiving waters. They tested the usefulness of the body ion loss rate bioassay by exposing fathead minnows, brook charr and stoneflies to coal mine-impacted waters (elevated acidity and trace metals) in the field and to artificial mine water (AMW) in the laboratory. Body ion loss rate was significantly correlated with levels of mine pollution in the field. Body ion loss measured in AMW revealed strong interactions between metals and acid. Because the test animals exhibited differing levels of sensitivity to mine discharge, the selection of an appropriate organism for the body ion loss bioassay may vary depending on the (1) physical characteristics, (2) chemical characteristics and (3) pre-existing level of mine impact of the receiving waters

  5. Monitoring of fluoride and iodide levels in drinking water using ion selective electrodes

    International Nuclear Information System (INIS)

    Ahmed, R.; Viqar-Un-Nisa; Hussain, M.; Tanwir, R.; Qureshi, S.A.

    2004-01-01

    Fluoride and iodide, the most important constituents of drinking water are essential as well as toxic depending on their levels. For their analysis in water mostly ion-selective electrodes, spectrophotometry, titrimetry and coulometry etc; have been used and literature has been briefly reviewed. Ion-selective electrodes offer an efficient method for the measurement of the two halides and were mostly used during this work. Fabrication of these electrodes is briefly described. Comparison of results obtained by ion selective electrode and coulometry is given. Recoveries of the added fluoride ions from the samples were good. A large number of water samples from Rawalpindi-Islamabad area were analyzed for fluoride and iodide. Levels of fluoride and iodide from two main water reservoirs of Rawalpindi and Islamabad are reported before and after treatment. Both surface and ground water samples were analyzed and results are compared and discussed. Some samples from northern areas were also analyzed for iodide and fluoride and compared. Intake of fluoride and iodide from water of different areas is also compared. Water samples, which caused bone deformation in certain areas in Punjab due to excess fluoride, were also analyzed for fluoride and results are presented. (author)

  6. Thermomechanical damage of nucleosome by the shock wave initiated by ion passing through liquid water

    International Nuclear Information System (INIS)

    Yakubovich, Alexander V.; Surdutovich, Eugene; Solov’yov, Andrey V.

    2012-01-01

    We report on the results of full-atom molecular dynamics simulations of the heat spike in the water medium caused by the propagation of the heavy ion in the vicinity of its Bragg peak. High rate of energy transfer from an ion to the molecules of surrounding water environment leads to the rapid increase of the temperature of the molecules in the vicinity of ions trajectory. As a result of an abrupt increase of the temperature we observe the formation of the nanoscale shock wave propagating through the medium. We investigate the thermomechanical damage caused by the shock wave to the nucleosome located in the vicinity of heavy ion trajectory. We observe the substantial deformation of the DNA secondary structure. We show that the produced shock wave can lead to the thermomechanical breakage of the DNA backbone covalent bonds and present estimates for the number of such strand brakes per one cell nucleus.

  7. Preparation of the Hexacyanoferrate Ion Exchanger Matrix to Concentrate 137Cs from Sea Water

    International Nuclear Information System (INIS)

    Murdahayu Makmur

    2007-01-01

    Preparation of the hexacyanoferrate ion exchanger matrix to concentrate 137 Cs from large volume sea water has been done. The Pre-concentration is needed because 137 Cs concentration in sea water is too low. The hexacyanoferrate ion exchanger matrix can be prepared by performing the reaction of 10 gram silica gel with potassium hexacyanoferrate on concentration variation of 0.0025 M - 0.04 M and copper chloride on concentration variation of 0.005 M - 0.08 M. The volume of each reagent was 25 ml. The performance of the ion exchanger matrix depends on the chemical compositions both of the mixtures, it was expected that no remaining Fe ion and free Cu from the initial reagent. The final effluent will analyzed for Fe and Cu using Atomic Absorption Spectrometer. The optimal molar composition ration for potassium hexacyanoferrate and copper chloride was 0.5 for 10 gram silica gel. (author)

  8. Ion implantation reinforcement of the protective efficiency of nickel in artificial sea-water

    International Nuclear Information System (INIS)

    Leroy, L.; Girault, P.; Grosseau-Poussard, J.L.; Dinhut, J.F.

    2002-01-01

    Ni bulk specimens have been implanted with Cr, Cu and Ar ions (4x10 16 ions/cm 2 , 60 keV) in order to distinguish between chemical and radiation damage effects on protection corrosion. The corrosion behaviour in artificial sea-water of ion-implanted and pure Ni has been studied at room temperature by electrochemical impedance spectroscopy (EIS) technique. EIS spectra of ion-implanted Ni exhibit one capacitance loop while in pure Ni two distinct loops are observed. Moreover an important increase in the polarisation resistance is noticed for all implanted ions. Theses changes in EIS behaviour with implantation is related to the increase of the superficial layer density resulting in a decrease of heterogeneity of the passive layer. Equivalent circuits are proposed to fit the impedance spectra and corresponding electrochemical parameters are deduced

  9. Ion implantation reinforcement of the protective efficiency of nickel in artificial sea-water

    CERN Document Server

    Leroy, L; Grosseau-Poussard, J L; Dinhut, J F

    2002-01-01

    Ni bulk specimens have been implanted with Cr, Cu and Ar ions (4x10 sup 1 sup 6 ions/cm sup 2 , 60 keV) in order to distinguish between chemical and radiation damage effects on protection corrosion. The corrosion behaviour in artificial sea-water of ion-implanted and pure Ni has been studied at room temperature by electrochemical impedance spectroscopy (EIS) technique. EIS spectra of ion-implanted Ni exhibit one capacitance loop while in pure Ni two distinct loops are observed. Moreover an important increase in the polarisation resistance is noticed for all implanted ions. Theses changes in EIS behaviour with implantation is related to the increase of the superficial layer density resulting in a decrease of heterogeneity of the passive layer. Equivalent circuits are proposed to fit the impedance spectra and corresponding electrochemical parameters are deduced.

  10. Ion exchange separation of low boric acid concentrations from water

    International Nuclear Information System (INIS)

    Kysela, J.; Brabec, J.; Peterka, F.

    1975-01-01

    Boric acid poisoning of the moderator of the TR-O experimental heavy water reactor was studied. The possibility is discussed of removing boric acid from heavy water by means of a strong basic anion exchanger, below the residual concentration of 0.01 mg B/l. Measurements of the usable capacities of the strong basic anion exchanger Zerollit FF showed that the penetration of boric acid during the sorption period does not exceed the value of 0.015 mg B/l. The dependence was found of capacity on the boric acid concentration in the solution. Analytical methods used to determine B in water are also described. (author)

  11. Integrated Microanalytical System for Simultaneous Voltammetric Measurements of Free Metal Ion Concentrations in Natural Waters

    OpenAIRE

    Noël, Stéphane; Tercier-Waeber, Mary-Lou; Lin, Lin; Buffle, Jacques; Guenat, Olivier; Koudelka-Hep, Milena

    2007-01-01

    A complexing gel integrated microelectrode (CGIME) for direct measurements of free metal ion concentrations in natural waters has been developed. It is prepared by the successive deposition of microlayers of a chelating resin, an antifouling agarose gel and Hg on a 100-interconnected Ir-based microelectrode array. The trace metals of interest are in a first step accumulated on the chelating resin in proportion to their free ion concentration in solution, then released in acidic solution and d...

  12. Melatonin Protects Human Cells from Clustered DNA Damages, Killing and Acquisition of Soft Agar Growth Induced by X-rays or 970 MeV/n Fe ions

    Energy Technology Data Exchange (ETDEWEB)

    Das, B.; Sutherland, B.; Bennett, P. V.; Cutter, N. C.; Sutherland, J. C.

    2011-06-01

    We tested the ability of melatonin (N-acetyl-5 methoxytryptamine), a highly effective radical scavenger and human hormone, to protect DNA in solution and in human cells against induction of complex DNA clusters and biological damage induced by low or high linear energy transfer radiation (100 kVp X-rays, 970 MeV/nucleon Fe ions). Plasmid DNA in solution was treated with increasing concentrations of melatonin (0.0-3.5 mM) and were irradiated with X-rays. Human cells (28SC monocytes) were also irradiated with X-rays and Fe ions with and without 2 mM melatonin. Agarose plugs containing genomic DNA were subjected to Contour Clamped Homogeneous Electrophoretic Field (CHEF) followed by imaging and clustered DNA damages were measured by using Number Average length analysis. Transformation experiments on human primary fibroblast cells using soft agar colony assay were carried out which were irradiated with Fe ions with or without 2 mM melatonin. In plasmid DNA in solution, melatonin reduced the induction of single- and double-strand breaks. Pretreatment of human 28SC cells for 24 h before irradiation with 2 mM melatonin reduced the level of X-ray induced double-strand breaks by {approx}50%, of abasic clustered damages about 40%, and of Fe ion-induced double-strand breaks (41% reduction) and abasic clusters (34% reduction). It decreased transformation to soft agar growth of human primary cells by a factor of 10, but reduced killing by Fe ions only by 20-40%. Melatonin's effective reduction of radiation-induced critical DNA damages, cell killing, and striking decrease of transformation suggest that it is an excellent candidate as a countermeasure against radiation exposure, including radiation exposure to astronaut crews in space travel.

  13. "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.

  14. Quantum mechanics/molecular mechanics simulation of the ligand vibrations of the water-oxidizing Mn4CaO5 cluster in photosystem II.

    Science.gov (United States)

    Nakamura, Shin; Noguchi, Takumi

    2016-10-11

    During photosynthesis, the light-driven oxidation of water performed by photosystem II (PSII) provides electrons necessary to fix CO 2 , in turn supporting life on Earth by liberating molecular oxygen. Recent high-resolution X-ray images of PSII show that the water-oxidizing center (WOC) is composed of an Mn 4 CaO 5 cluster with six carboxylate, one imidazole, and four water ligands. FTIR difference spectroscopy has shown significant structural changes of the WOC during the S-state cycle of water oxidation, especially within carboxylate groups. However, the roles that these carboxylate groups play in water oxidation as well as how they should be properly assigned in spectra are unresolved. In this study, we performed a normal mode analysis of the WOC using the quantum mechanics/molecular mechanics (QM/MM) method to simulate FTIR difference spectra on the S 1 to S 2 transition in the carboxylate stretching region. By evaluating WOC models with different oxidation and protonation states, we determined that models of high-oxidation states, Mn(III) 2 Mn(IV) 2 , satisfactorily reproduced experimental spectra from intact and Ca-depleted PSII compared with low-oxidation models. It is further suggested that the carboxylate groups bridging Ca and Mn ions within this center tune the reactivity of water ligands bound to Ca by shifting charge via their π conjugation.

  15. 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.

  16. Ejection of solvated ions from electrosprayed methanol/water nanodroplets studied by molecular dynamics simulations.

    Science.gov (United States)

    Ahadi, Elias; Konermann, Lars

    2011-06-22

    The ejection of solvated small ions from nanometer-sized droplets plays a central role during electrospray ionization (ESI). Molecular dynamics (MD) simulations can provide insights into the nanodroplet behavior. Earlier MD studies have largely focused on aqueous systems, whereas most practical ESI applications involve the use of organic cosolvents. We conduct simulations on mixed water/methanol droplets that carry excess NH(4)(+) ions. Methanol is found to compromise the H-bonding network, resulting in greatly increased rates of ion ejection and solvent evaporation. Considerable differences in the water and methanol escape rates cause time-dependent changes in droplet composition. Segregation occurs at low methanol concentration, such that layered droplets with a methanol-enriched periphery are formed. This phenomenon will enhance the partitioning of analyte molecules, with possible implications for their ESI efficiencies. Solvated ions are ejected from the tip of surface protrusions. Solvent bridging prior to ion secession is more extensive for methanol/water droplets than for purely aqueous systems. The ejection of solvated NH(4)(+) is visualized as diffusion-mediated escape from a metastable basin. The process involves thermally activated crossing of a ~30 kJ mol(-1) free energy barrier, in close agreement with the predictions of the classical ion evaporation model.

  17. Explicit ions/implicit water generalized Born model for nucleic acids

    Science.gov (United States)

    Tolokh, Igor S.; Thomas, Dennis G.; Onufriev, Alexey V.

    2018-05-01

    The ion atmosphere around highly charged nucleic acid molecules plays a significant role in their dynamics, structure, and interactions. Here we utilized the implicit solvent framework to develop a model for the explicit treatment of ions interacting with nucleic acid molecules. The proposed explicit ions/implicit water model is based on a significantly modified generalized Born (GB) model and utilizes a non-standard approach to define the solute/solvent dielectric boundary. Specifically, the model includes modifications to the GB interaction terms for the case of multiple interacting solutes—disconnected dielectric boundary around the solute-ion or ion-ion pairs. A fully analytical description of all energy components for charge-charge interactions is provided. The effectiveness of the approach is demonstrated by calculating the potential of mean force for Na+-Cl- ion pair and by carrying out a set of Monte Carlo (MC) simulations of mono- and trivalent ions interacting with DNA and RNA duplexes. The monovalent (Na+) and trivalent (CoHex3+) counterion distributions predicted by the model are in close quantitative agreement with all-atom explicit water molecular dynamics simulations used as reference. Expressed in the units of energy, the maximum deviations of local ion concentrations from the reference are within kBT. The proposed explicit ions/implicit water GB model is able to resolve subtle features and differences of CoHex distributions around DNA and RNA duplexes. These features include preferential CoHex binding inside the major groove of the RNA duplex, in contrast to CoHex biding at the "external" surface of the sugar-phosphate backbone of the DNA duplex; these differences in the counterion binding patters were earlier shown to be responsible for the observed drastic differences in condensation propensities between short DNA and RNA duplexes. MC simulations of CoHex ions interacting with the homopolymeric poly(dA.dT) DNA duplex with modified (de

  18. Ion pair and solvation dynamics of [Bmim][BF4 ] + water system.

    Science.gov (United States)

    Cascão, João; Silva, Wagner; Ferreira, Ana S D; Cabrita, Eurico J

    2018-02-01

    In this work, 1-butyl-3-methylimidazolium tetrafluoroborate/water mixtures were analysed over the whole water composition (x w ) in order to study the rotational and translational behaviour of the ions. We employed a multinuclear NMR approach to determine anion/cation/water diffusion coefficients and longitudinal relaxation rates at different water content. In neat ionic liquids (IL), the cation diffuses faster than the anion, and at low x w , anions and cations share almost the same diffusion coefficient, but above a critical water concentration, the anion begins to diffuse faster than the cation. We identified this composition as approximately 10% x w where the ions share the same diffusion coefficient. We found that the water at this composition seems to have a much more dramatic effect in the rotational diffusion of the anion that decreases substantially and approaches that of the anion in the diluted IL. Translational and rotational dynamics of the ions suggest that water is first incorporated in pockets in the nanostructure of the IL allowing the ions to maintain most of the cation/anion interactions present in neat IL but already disrupting some anion/cation interactions due to preferential interaction with the anion. HOESY and NOESY data show that water displays contacts both with the cation and the anion in a positive NOE regime in contrary to the negative regime found for the cation/anion and cation/cation cross-relaxation. This is in accordance with the high relative diffusion coefficient of water and suggests that water molecules can exchange between preferential location sites that allow water to maintain contacts both with the anion and cation. Copyright © 2017 John Wiley & Sons, Ltd.

  19. 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.

  20. Chemical composition of waterfall-induced air ions: Spectrometry vs. simulations

    Energy Technology Data Exchange (ETDEWEB)

    Parts, T.-E.; Luts, A. [Tartu Univ. (Estonia). Dept. of Environmental Physics; Laakso, L.; Hirsikko, A.; Groenholm, T.; Kulmala, M. [Helsinki Univ. (Finland). Dept. of Physical Sciences

    2007-07-01

    Our measurements of ion size distributions near a waterfall provided new evidence for a waterfall-induced modification of air ion sizes. The ion size spectrum near a waterfall permanently differs from that in ordinary tropospheric air. In this paper we investigated the near-waterfall air ions chemical nature in detail. We carried out a simulation series of air small negative ion evolution, proposing that falling water, as a new environmental component, increases the concentration of OH{sup -} cluster ions. The produced OH{sup -} ions were employed as an extra input for our ion evolution model. The presence of additional OH{sup -} ions resulted in a decrease of typically model-provided NO{sub 3}{sup -} and/or HSO{sub 4}{sup -} cluster ion concentrations and an increase of the abundance of HCO{sub 3}{sup -} cluster ions. Near the waterfall the latter ions became dominant in our simulations. (orig.)

  1. FY 2000 report on the results of the research and development project for new industry creation type industrial science technologies. Cluster ion beam process technology; 2000 nendo shinki sangyo soshutsugata sangyo kagaku gijutsu kenkyu kaihatsu seido seika hokokusho. Cluster ion beam process technology

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2001-03-01

    Described herein are the FY 2000 results of development of cluster ion beams. This technology generates the strong ion beams of atom and molecule clusters, and irradiate them onto the solid surfaces, to create new materials or treat materials. It allows the nano-level treatment. The program for high-current cluster ion beam generation/irradiation technology for industrial purposes attains the target high-current beam of 500{mu}m. It is necessary to establish the optimum cluster size, irradiated energy and ion species for the highly functional surface treatment, for which applicable technologies, e.g., those related to time of flight and molecular dynamics, are developed. Studies on high-current, large-area irradiation technologies are started. The program for material processing technologies involves evaluation of crystalline defects formed during the beam implantation by photoluminescence spectroscopy, and studies on semiconductor surface processing technologies. The surface smoothening technology is investigated to reduce crystalline defects and stress-induced strains for difficult-to-process materials, e.g., SiC and diamond, and the good results are produced. The program for development of superflat/superhard thin film formation technology involves irradiation of the Ar ion beams during the deposition of C{sub 60}(fullerene), to produce the superhard thin film. (NEDO)

  2. Water quality monitoring of Jialing-River in Chongqing using advanced ion chromatographic system.

    Science.gov (United States)

    Tanaka, Kazuhiko; Shi, Chao-Hong; Nakagoshi, Nobukazu

    2012-04-01

    The water quality monitoring operation to evaluate the water quality of polluted river is an extremely important task for the river-watershed management/control based on the environmental policy. In this study, the novel, simple and convenient water quality monitoring of Jialing-River in Chongqing, China was carried out using an advanced ion chromatography (IC) consisting of ion-exclusion/cation-exchange chromatography (IEC/CEC) with conductivity detection for determining simultaneously the common anions such as SO4(2-), Cl(-), and NO3(-) and the cations such as Na+, NH4+, K+, Mg2+, and Ca2+, the ion-exclusion chromatography (IEC) with visible detection for determining simultaneously the nutrient components such as phosphate and silicate ions, and the IEC with the enhanced conductivity detection using a post column of K+-form cation-exchange resin for determining HCO3(-)-alkalinity as an inorganic-carbon source for biomass synthesis in biological reaction process under the aerobic conditions. According to the ionic balance theory between the total equivalent concentrations of anions and cations, the water quality evaluation of the Jialing-River waters taking at different sampling sites in Chongqing metropolitan area was carried out using the advanced IC system. As a result, the effectiveness of this novel water quality monitoring methodology using the IC system was demonstrated on the several practical applications to a typical biological sewage treatment plant on Jialing-River of Chongqing.

  3. Glutamate Water Gates in the Ion Binding Pocket of Na(+) Bound Na(+), K(+)-ATPase

    DEFF Research Database (Denmark)

    Han, Minwoo; Kopec, Wojciech; Solov'yov, Ilia A

    2017-01-01

    III is always protonated. Glutamic acid residues in the three binding sites act as water gates, and their deprotonation triggers water entry to the binding sites. From DFT calculations of Na(+) binding energies, we conclude that three protons in the binding site are needed to effectively bind Na......The dynamically changing protonation states of the six acidic amino acid residues in the ion binding pocket of the Na(+), K(+) -ATPase (NKA) during the ion transport cycle are proposed to drive ion binding, release and possibly determine Na(+) or K(+) selectivity. We use molecular dynamics (MD......(+) from water and four are needed to release them in the next step. Protonation of Asp926 in site III will induce Na(+) release, and Glu327, Glu954 and Glu779 are all likely to be protonated in the Na(+) bound occluded conformation. Our data provides key insights into the role of protons in the Na...

  4. Photodegradation of bisphenol A in simulated lake water containing algae, humic acid and ferric ions

    International Nuclear Information System (INIS)

    Peng Zhang'e; Wu Feng; Deng Nansheng

    2006-01-01

    The photodegradation of bisphenol A (BPA), a suspected endocrine disruptor (ED), in simulated lake water containing algae, humic acid and Fe 3+ ions was investigated. Algae, humic acid and Fe 3+ ions enhanced the photodegradation of BPA. Photodegradation efficiency of BPA was 36% after 4 h irradiation in the presence of 6.5 x 10 9 cells L -1 raw Chlorella vulgaris, 4 mg L -1 humic acid and 20 μmol L -1 Fe 3+ . The photodegradation efficiency of BPA was higher in the presence of algae treated with ultrasonic than that without ultrasonic. The photodegradation efficiency of BPA in the water only containing algae treated with ultrasonic was 37% after 4 h irradiation. The algae treated with heating can also enhance the photodegradation of BPA. This work helps environmental scientists to understand the photochemical behavior of BPA in lake water. - Algae, humic acid and ferric ions can induce the photodegradation of bisphenol A in an aqueous environment

  5. Cluster observations of band-limited Pc 1 waves associated with streaming H+ and O+ ions in the high-altitude plasma mantle

    Science.gov (United States)

    Engebretson, M. J.; Kahlstorf, C. R. G.; Murr, D. L.; Posch, J. L.; Keiling, A.; Lavraud, B.; Rème, H.; Lessard, M. R.; Kim, E.-H.; Johnson, J. R.; Dombeck, J.; Grison, B.; Robert, P.; Glassmeier, K.-H.; Décréau, P. M. E.

    2012-10-01

    Bursts of band-limited Pc 1 waves (0.2 to ˜1.0 Hz) with normalized frequency f/fH+ ˜ 0.5 have been observed by the Cluster spacecraft during many passes through the high-latitude plasma mantle. These transverse, left-hand polarized waves are associated with regions of H+ and O+ ions streaming away from Earth along magnetic field lines at the same velocity (˜140 km/s). Waves were observed only when H+ fluxes increased by factors of 10-1000 and energies of both ion species increased by factors of up to 10. We present two satellite-ground conjunctions to demonstrate the high latitude localization of these waves and their ability to reach the polar ionosphere and two extended examples of waves and associated ion distribution functions near the southern dusk flank magnetopause. We also present the results of a search for all such events during Cluster's 2002 and 2003 passages through the magnetotail, with orbital precession covering dawn to dusk on Earth's night side (June through December). A total of 46 events (band-limited Pc 1-2 waves accompanied by a sustained population of streaming H+ and O+ ions, separated by at least 12 min) were observed on 29 days. The waves were generally associated with intervals of southward IMF Bz and/or large IMF By (times of active cusp reconnection), and often but not always occurred during the main phase or early recovery phase of magnetic storms. Analysis of selected events shows that the waves are associated with large H+ temperature anisotropy, and that the waves propagate opposite to the direction of the streaming ions. A wave instability analysis using the WHAMP code confirms that the generation of these waves, via the ion cyclotron instability, is basically consistent with known physics. Their extended region of wave growth is likely, however, to reach tailward significantly beyond the Cluster orbit.

  6. Sequential water molecule binding enthalpies for aqueous nanodrops containing a mono-, di- or trivalent ion and between 20 and 500 water molecules† †Electronic supplementary information (ESI) available: Detailed description of the experimental and computational modeling methods. Isolation, BIRD and UVPD sequence for [Ru(NH3)6]3+·(H2O)169–171, nanoESI spectra for 2+ and 3+ ions. Detailed description of the isotope distribution simulation program. Comparison between experimental and simulated 1+, 2+ and 3+ ion isotope distributions. Wavelength dependence of the deduced sequential binding enthalpies. Comparison of experimental UVPD binding enthalpies to the liquid drop model at different temperatures. Complete list of binding enthalpies and average number of water molecules lost upon UVPD. See DOI: 10.1039/c6sc04957e Click here for additional data file.

    Science.gov (United States)

    Heiles, Sven; Cooper, Richard J.; DiTucci, Matthew J.

    2017-01-01

    Sequential water molecule binding enthalpies, ΔH n,n–1, are important for a detailed understanding of competitive interactions between ions, water and solute molecules, and how these interactions affect physical properties of ion-containing nanodrops that are important in aerosol chemistry. Water molecule binding enthalpies have been measured for small clusters of many different ions, but these values for ion-containing nanodrops containing more than 20 water molecules are scarce. Here, ΔH n,n–1 values are deduced from high-precision ultraviolet photodissociation (UVPD) measurements as a function of ion identity, charge state and cluster size between 20–500 water molecules and for ions with +1, +2 and +3 charges. The ΔH n,n–1 values are obtained from the number of water molecules lost upon photoexcitation at a known wavelength, and modeling of the release of energy into the translational, rotational and vibrational motions of the products. The ΔH n,n–1 values range from 36.82 to 50.21 kJ mol–1. For clusters containing more than ∼250 water molecules, the binding enthalpies are between the bulk heat of vaporization (44.8 kJ mol–1) and the sublimation enthalpy of bulk ice (51.0 kJ mol–1). These values depend on ion charge state for clusters with fewer than 150 water molecules, but there is a negligible dependence at larger size. There is a minimum in the ΔH n,n–1 values that depends on the cluster size and ion charge state, which can be attributed to the competing effects of ion solvation and surface energy. The experimental ΔH n,n–1 values can be fit to the Thomson liquid drop model (TLDM) using bulk ice parameters. By optimizing the surface tension and temperature change of the logarithmic partial pressure for the TLDM, the experimental sequential water molecule binding enthalpies can be fit with an accuracy of ±3.3 kJ mol–1 over the entire range of cluster sizes. PMID:28451364

  7. Investigation of interactions between water and ion exchanger perfluorinated membranes

    International Nuclear Information System (INIS)

    Ben Said, Chakir

    1983-01-01

    In this research thesis, the author, by using nuclear magnetic resonance (NMR), shows the privileged situation of the first absorbed water molecules which come and fix about cations and fill up the first hydration sphere. He reports the study of Nafion membranes provided by DuPont de Nemours: chemical definition (chemical structure, properties, and microstructure), interest of the use of NMR, results and discussion (influence of water content, of temperature, of thermal cycling), and other results obtained by using different techniques (electronic paramagnetic resonance or EPR, differential calorimetry and thermo-porometry, mechanical measurements) [fr

  8. Ion exchange resins for water purification : properties and characterisation

    International Nuclear Information System (INIS)

    Gokhale, A.S.; Mathur, P.K.; Venkateswarlu, K.S.

    1987-01-01

    The report is divided into three sections. The first section contains a general introduction to ion exchange resins used in various processes, the second section describes characteristic properties of the polymer materials and the inter relation between them. This will, in turn, be useful to interpret the data obtained from the various tests carried out on the resins in the laboratory. In the third section of the report, are given the details of each method used for a particular test to be carried out on a routine basis. Each method describes the principle involved, the reagents and apparatus used in the experiment, the actual procedure and calculations and recording of the data. 3 refs. (author)

  9. Determination of anionic concentrations in ground water samples using ion chromatography

    International Nuclear Information System (INIS)

    Prathibha, P.; Saradhi, I.V.; Pandit, G.G.; Puranik, V.D.

    2011-01-01

    Ion chromatography is a powerful separation technique for the quantitative measurement of anions in aqueous samples as well as in soil, sediment and air particulate samples leached in aqueous solutions. Ion chromatographic technique is developed by making use of suppressed ion conductivity detection (Small et.al.,1975) and it is a rapid multi ion analysis technique. The time, processing and effort required for the analysis of anions is much less compared to other techniques available such as ion selective electrode technique. In the present paper ground water samples collected around New BARC campus, Visakhapatnam are analyzed for anions using Ion chromatograph. The data generated will establish the current baseline status of the ionic contaminants in the study area. Groundwater samples are collected at 13 locations around BARC Vizag campus covering 30 km radius in September, 2009, April and July, 2010. The water samples include samples from hand pump and open wells in villages. The water samples are analyzed for fluoride, chloride, nitrate and sulphate using Metrohm make Ion chromatograph. The fluoride concentration in samples varied from 0.22 to 1.26 ppm, chloride from 18.7 to 810.9, nitrate from 1.34 to 378.5 ppm and sulphate from 13.29 to 250.69 ppm. No significant seasonal variations are observed in the samples collected from various locations except chloride at two locations. Ions Chromatograph is found to be a useful tool for simultaneous analysis of environmental samples with good accuracy where the concentrations of anions vary within an order of magnitude among them themselves. (author)

  10. 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.

  11. The Stimulation Effects of N+ Ion Beam on Liquorice and Its Influence on Water Stress

    International Nuclear Information System (INIS)

    Wei Shenglin; Liu Jingnan; Wu Lijun; Wang Jiabao; Yu Zengliang

    2006-01-01

    We have developed a large number of exocrine glands on liquorice leaves and facilitated polysaccharide secretion. Liquorice polysaccharide possesses stronger bound water affinity to gaseous water compared with sucrose and glucose. Our results show that the bound water affinity of liquorice polysaccharide to gaseous water is 49.75% higher than glucose (p + implantation (total dosage of 4.68x10 16 ions/cm 2 and energy of 20 keV) into dry liquorice seeds, both the bound water affinity to gaseous water and the bound water content of dry liquorice leaf can be significantly increased 30.24% ( p + implantation into dry liquorice seeds, the leaf polysaccharide content under water stress (ψ w = -1.5 MPa) can increase significantly (p<0.05) and the plant growth can also improve significantly (p<0.05)

  12. 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

  13. Switch-on of the ion emitters on experiment ASPOC/CLUSTER, recovered from the debris of the ARIANE-V maiden flight disaster

    International Nuclear Information System (INIS)

    Fehringer, M.; Ruedenauer, F.; Arends, H.

    1996-11-01

    Within the project ASPOC, Seibersdorf has developed the ion emitter modules for potential control of the four CLUSTER - satellites. During start of the CLUSTER - mission, the ARIANE - V carrier had to be destroyed at an altitude of 3.8 km, due to a misprogramming of the inertial platform. From the debris of the disaster, three of the four ASPOC - experiments were recovered. Approximately 2 months after the disaster, the ion emitter modules were shipped to Seibersdorf for an investigation of the influence of the extreme stresses on the emitter structures. In spite of the mechanical stresses due to the explosion and the 4 km drop, and in spite of the fact that the emitters were exposed to the damp subtropical environment for about 2 months, all recovered emitters refired in the laboratory at the first attempt. Operating conditions after refiring corresponded closely to the parameters obtained during preflight - testing. (author)

  14. Study of some ion exchange minerals which can be used in water at high temperature

    International Nuclear Information System (INIS)

    Hure, J.; Platzer, R.; Bittel, R.; Wey, R.

    1958-01-01

    The study of the use of ion exchangers at high temperature has been carried out mainly with a view to purifying water in reactor circuits. The advantages of keeping high resistivity (from many hundreds to a few million ohm-cm) water within a reactor circuit are known; the decreased corrosion reduction in the amount of radiolysis, decreased radioactivity in the circuits and piping, the elements other than those forming water which are carried with the water usually becoming radioactive as they pass through the reactor. If the water circulation takes place at temperatures less than 75 deg. C continuous purification can be easily carried out by using organic ion exchange resins in agitated beds. However at higher temperatures particularly those above 100 deg. C it is not possible to use these media because of the rapid degradation of the high polymers used. Also the action of the radiation, for example that emanating from the products fixed on the ion exchange media permanently destroys the organic chains making up the skeleton of the resins. We have therefore sought after other compounds which are efficient demineralizer, but which have a structure such that high temperature and radiation do not bring about deterioration. We have especially investigated three main types: - natural ion exchangers having an inorganic structure (montmorillonite type clays); - natural inorganic compounds which have been treated to give them ion exchange properties (activated carbons); - synthetic inorganic compounds (salts having a low solubility such as zirconium and thorium phosphates and hydroxides). In this research we have endeavoured to obtain products which are stable in the presence of water at high temperatures, insoluble and not broken down into fine particles (that is to say not polluting the high resistivity water) and which are capable of giving up H + or OH - ions in exchange for the ions contained in the water or at least capable of forming insoluble compounds with these

  15. Observation of water separated ion-pairs between cations and phospholipid headgroups.

    Science.gov (United States)

    van der Post, Sietse T; Hunger, Johannes; Bonn, Mischa; Bakker, Huib J

    2014-04-24

    In this work, we present evidence for ion pair formation of cations with a high surface charge density (Na(+) and Ca(2+)) and phosphate groups of phospholipids. We used femto-second infrared pump-probe and dielectric spectroscopy to probe the dynamics of water molecules in solutions of phosphorylethanolamine and different types of cations. We find that sodium and calcium cooperatively retard the dynamics of water in solutions of phosphorylethanolamine, implying the formation of solvent separated ion pairs. This ion-specific interaction is absent for potassium, cesium and ammonium. We compare our results to dielectric spectroscopy experiments, which probes the rotation of all dipolar molecules and ions in solution. The rotation of the dipolar phosphorylethanolamine ion shows that long-lived ion-pairs are only formed with calcium and not with ammonium, cesium, potassium, and sodium. This finding implies that the association between calcium and the phosphate is strong with lifetimes exceeding 200 ps, while the interaction with sodium is relatively short-lived (∼20-100 ps).

  16. Continuous measurement of the radon concentration in water using electret ion chamber method

    International Nuclear Information System (INIS)

    Dua, S.K.; Hopke, P.K.

    1992-10-01

    A radon concentration of 300 pCi/L has been proposed by the US Environmental Protection Agency as a limit for radon dissolved in municipal drinking water supplies. There is therefore a need for a continuous monitor to insure that the daily average concentration does not exceed this limit. In order to calibrate the system, varying concentrations of radon in water have been generated by bubbling radon laden air through a dynamic flowthrough water system. The value of steady state concentration of radon in water from this system depends on the concentration of radon in air, the air bubbling rate, and the water flow rate. The measurement system has been designed and tested using a 1 L volume electret ion chamber to determine the radon in water. In this dynamic method, water flows directly through the electret ion chamber. Radon is released to the air and measured with the electret. A flow of air is maintained through the chamber to prevent the build-up of high radon concentrations and too rapid discharge of the electret. It was found that the system worked well when the air flow was induced by the application of suction. The concentration in the water was calculated from the measured concentration in air and water and air flow rates. Preliminary results suggest that the method has sufficient sensitivity to measure concentrations of radon in water with acceptable accuracy and precision

  17. Ion Transfer Voltammetry Associated with Two Polarizable Interfaces Within Water and Moderately Hydrophobic Ionic Liquid Systems

    DEFF Research Database (Denmark)

    Gan, Shiyu; Zhou, Min; Zhang, Jingdong

    2013-01-01

    An electrochemical system composed of two polarizable interfaces (the metallic electrode|water and water|ionic liquid interfaces), namely two‐polarized‐interface (TPI) technique, has been proposed to explore the ion transfer processes between water and moderately hydrophobic ionic liquids (W...... to an extremely narrow polarized potential window (ppw) caused by these moderately hydrophobic ionic components. In this article, we show that TPI technique has virtually eliminated the ppw limitation based on a controlling step of concentration polarization at the electrode|water interface. With the aid...

  18. Study about ion exchange for decreasing the conductivity of water in power plant and refineries

    International Nuclear Information System (INIS)

    Khosravi, M.; Samani; Hajihosseini, N.

    2002-01-01

    Water has been used directly or indirectly for industries, its use would be in factories: such as steam or as a cooler or the product of the industrial material. water is used more than other material in many industries and what ever is obtained as the effect of industrial activities, it is destabilising like waste. By the control of P H and reducing (total dissolved solid) of water or decreasing conductivity of water, we can protect boiler from corrosion. We want to study this article for different method of decreasing (TDS) in order to produce <1μs/cm conductivity. The suitable method which is ion exchange system will be selected

  19. Track structure of protons and other light ions in liquid water: applications of the LIonTrack code at the nanometer scale.

    Science.gov (United States)

    Bäckström, G; Galassi, M E; Tilly, N; Ahnesjö, A; Fernández-Varea, J M

    2013-06-01

    The LIonTrack (Light Ion Track) Monte Carlo (MC) code for the simulation of H(+), He(2+), and other light ions in liquid water is presented together with the results of a novel investigation of energy-deposition site properties from single ion tracks. The continuum distorted-wave formalism with the eikonal initial state approximation (CDW-EIS) is employed to generate the initial energy and angle of the electrons emitted in ionizing collisions of the ions with H2O molecules. The model of Dingfelder et al. ["Electron inelastic-scattering cross sections in liquid water," Radiat. Phys. Chem. 53, 1-18 (1998); "Comparisons of calculations with PARTRAC and NOREC: Transport of electrons in liquid water," Radiat. Res. 169, 584-594 (2008)] is linked to the general-purpose MC code PENELOPE/penEasy to simulate the inelastic interactions of the secondary electrons in liquid water. In this way, the extended PENELOPE/penEasy code may provide an improved description of the 3D distribution of energy deposits (EDs), making it suitable for applications at the micrometer and nanometer scales. Single-ionization cross sections calculated with the ab initio CDW-EIS formalism are compared to available experimental values, some of them reported very recently, and the theoretical electronic stopping powers are benchmarked against those recommended by the ICRU. The authors also analyze distinct aspects of the spatial patterns of EDs, such as the frequency of nearest-neighbor distances for various radiation qualities, and the variation of the mean specific energy imparted in nanoscopic targets located around the track. For 1 MeV/u particles, the C(6+) ions generate about 15 times more clusters of six EDs within an ED distance of 3 nm than H(+). On average clusters of two to three EDs for 1 MeV/u H(+) and clusters of four to five EDs for 1 MeV/u C(6+) could be expected for a modeling double strand break distance of 3.4 nm.

  20. Heavy metal removal from waste waters by ion flotation

    OpenAIRE

    Polat, Hürriyet; Erdoğan, D.

    2007-01-01

    Flotation studies were carried out to investigate the removal of heavy metals such as copper (II), zinc (II), chromium (III) and silver (I) from waste waters. Various parameters such as pH, collector and frother concentrations and airflow rate were tested to determine the optimum flotation conditions. Sodium dodecyl sulfate and hexadecyltrimethyl ammonium bromide were used as collectors. Ethanol and methyl isobutyl carbinol (MIBC) were used as frothers. Metal removal reached about 74% under o...

  1. Capture of toxic radioactive and heavy metal ions from water by using titanate nanofibers

    Energy Technology Data Exchange (ETDEWEB)

    Xu, Jiasheng, E-mail: jiashengxu@bhu.edu.cn [Liaoning Province Key Laboratory for Synthesis and Application of Functional Compounds, College of Chemistry, Chemical Engineering and Food Safety, Center of Science and Technology Experiment, Bohai University, 19 Sci-tech Road, Jinzhou 121013 (China); Zhang, He; Zhang, Jie [Liaoning Province Key Laboratory for Synthesis and Application of Functional Compounds, College of Chemistry, Chemical Engineering and Food Safety, Center of Science and Technology Experiment, Bohai University, 19 Sci-tech Road, Jinzhou 121013 (China); Kim, Eui Jung [School of Chemical Engineering and Bioengineering, University of Ulsan, Ulsan 680-749 (Korea, Republic of)

    2014-11-25

    Highlights: • Three types of titanate nanofibers were prepared via a hydrothermal porcess. • These nanofibers show availability for removal of the toxic ions from water. • The equilibrium data were fitted well with the Langmuir model. - Abstract: Three types of titanate nanofibers (sodium titanate nanofibers (TNF-A), potassium/sodium titanate nanofibers (TNF-B), potassium titanate nanofibers (TNF-C)) were prepared via a hydrothermal treatment of anatase powders in different alkali solutions at 170 °C for 96 h, respectively. The as-prepared nanofibers have large specific surface area and show availability for the removal of radioactive and heavy metal ions from water system, such as Ba{sup 2+} (as substitute of {sup 226}Ra{sup 2+}) and Pb{sup 2+} ions. The TNF-A shows a better capacity in the removal of Ba{sup 2+} and Pb{sup 2+} than TNF-B and TNF-C. Structural characterization of the materials was performed with powder X-ray diffraction (XRD), scanning electron microscopy (SEM) equipped with energy dispersive spectrometer (EDS) and with inductively coupled plasma optical emission spectrometry (ICP-OES). It is found that the equilibrium data fit well with the Langmuir model. This study highlights that nanoparticles of inorganic ion exchangers with layered structure are potential materials for efficient removal of the toxic ions from contaminated water.

  2. Elasticity and electrical resistivity of chalk and greensand during water flooding with selective ions

    DEFF Research Database (Denmark)

    Katika, Konstantina; Alam, Mohammad Monzurul; Alexeev, Artem

    2018-01-01

    is water-wet after flooding. Greensand remained mixed wet throughout the experiments. Electrical resistivity data are in agreement with this interpretation. The electrical resistivity data during flooding revealed that the formation brine is not fully replaced by the injected water in both chalk......Water flooding with selective ions has in some cases lead to increased oil recovery. We investigate the physical processes on a pore scale that are responsible for changes in petrophysical and mechanical properties of four oil-bearing chalk and four oil-bearing greensand samples caused by flooding...... with brines containing varying amounts of dissolved NaCl, Na2SO4, MgCl2 and MgSO4. Ultrasonic P-wave velocity and AC resistivity measurements were performed prior to, during and after flow through experiments in order to identify and quantify the processes related to water flooding with selective ions. Low...

  3. Water-Group Ion Distributions in the Mid-Cometosheath of Comet Halley

    Science.gov (United States)

    Huddleston, D. E.; Neugebauer, M.; Goldstein, B. E.

    1993-01-01

    In the mid-cometosheath of comet Halley (1-2x10^5 km from the nucleus) the center- of-mass plasma frame is approximately the bulk flow velocity of the cometary ions, and the Alfven wave speed is an appreciable fraction of the flow speed. Here, the peaks of the water-group ion distributions observed by the Giotto Ion Mass Spectrometer are at velocities consistently below the expected pickup speed. It is shown that this effect is consistent with the scattering of the new pickup ions onto a bispherical shell distribution. The model does not fit the data inside similar 1.2x10^5 km however, possibly as a result of the growing importance of collisions or the presence of other processes such as scattering on obliquely-propagating magnetosonic waves.

  4. Ultrasensitive Quantum Dot Fluorescence quenching Assay for Selective Detection of Mercury Ions in Drinking Water

    Science.gov (United States)

    Ke, Jun; Li, Xinyong; Zhao, Qidong; Hou, Yang; Chen, Junhong

    2014-07-01

    Mercury is one of the most acutely toxic substances at trace level to human health and living thing. Developing a rapid, cheap and water soluble metal sensor for detecting mercury ions at ppb level remains a challenge. Herein, a metal sensor consisting of MPA coated Mn doped ZnSe/ZnS colloidal nanoparticles was utilized to ultrasensitively and selectively detect Hg2+ ions with a low detection limit (0.1 nM) over a dynamic range from 0 to 20 nM. According to strong interaction between thiol(s) and mercury ions, mercaptopropionic acid (MPA) was used as a highly unique acceptor for mercury ions in the as-obtained ultrasensitive sensor. In the presence of mercury ions, colloidal nanoparticles rapidly agglomerated due to changes of surface chemical properties, which results in severe quenching of fluorescent intensity. Meanwhile, we find that the original ligands are separated from the surface of colloidal nanoparticles involving strongly chelation between mercury ion and thiol(s) proved by controlled IR analysis. The result shows that the QD-based metal ions sensor possesses satisfactory precision, high sensitivity and selectivity, and could be applied for the quantification analysis of real samples.

  5. Concentration of ions in selected bottled water samples sold in Malaysia

    Science.gov (United States)

    Aris, Ahmad Zaharin; Kam, Ryan Chuan Yang; Lim, Ai Phing; Praveena, Sarva Mangala

    2013-03-01

    Many consumers around the world, including Malaysians, have turned to bottled water as their main source of drinking water. The aim of this study is to determine the physical and chemical properties of bottled water samples sold in Selangor, Malaysia. A total of 20 bottled water brands consisting of `natural mineral (NM)' and `packaged drinking (PD)' types were randomly collected and analyzed for their physical-chemical characteristics: hydrogen ion concentration (pH), electrical conductivity (EC) and total dissolved solids (TDS), selected major ions: calcium (Ca), potassium (K), magnesium (Mg) and sodium (Na), and minor trace constituents: copper (Cu) and zinc (Zn) to ascertain their suitability for human consumption. The results obtained were compared with guideline values recommended by World Health Organization (WHO) and Malaysian Ministry of Health (MMOH), respectively. It was found that all bottled water samples were in accordance with the guidelines set by WHO and MMOH except for one sample (D3) which was below the pH limit of 6.5. Both NM and PD bottled water were dominated by Na + K > Ca > Mg. Low values for EC and TDS in the bottled water samples showed that water was deficient in essential elements, likely an indication that these were removed by water treatment. Minerals like major ions were present in very low concentrations which could pose a risk to individuals who consume this water on a regular basis. Generally, the overall quality of the supplied bottled water was in accordance to standards and guidelines set by WHO and MMOH and safe for consumption.

  6. Metal-ion catalyzed polymerization in the eutectic phase in water-ice

    DEFF Research Database (Denmark)

    Monnard, Pierre-Alain; Szostak, Jack W.

    2008-01-01

    The emergence of an RNA world requires among other processes the non-enzymatic, template-directed replication of genetic polymers such as RNA or related nucleic acids, possibly catalyzed by metal ions. The absence of uridilate derivative polymerization on adenine containing templates has been...... the main issue preventing an efficient template-directed RNA polymerization. We report here the investigation of template-directed RNA polymerization in the eutectic phase in water-ice. In particular, it was found that activated Uridilate monomers in the presence of metal-ion catalysts could efficiently......-pairing opportunities. These results suggest that a template-directed RNA polymerization catalyzed by metal-ions could be carried out under eutectic phase in water-ice conditions....

  7. Heavy metal removal from waste waters by ion flotation.

    Science.gov (United States)

    Polat, H; Erdogan, D

    2007-09-05

    Flotation studies were carried out to investigate the removal of heavy metals such as copper (II), zinc (II), chromium (III) and silver (I) from waste waters. Various parameters such as pH, collector and frother concentrations and airflow rate were tested to determine the optimum flotation conditions. Sodium dodecyl sulfate and hexadecyltrimethyl ammonium bromide were used as collectors. Ethanol and methyl isobutyl carbinol (MIBC) were used as frothers. Metal removal reached about 74% under optimum conditions at low pH. At basic pH it became as high as 90%, probably due to the contribution from the flotation of metal precipitates.

  8. Biosorption of fluoride ion from water using the seeds of the ...

    African Journals Online (AJOL)

    Biosorption of fluoride ion from water using the seeds of the cabbage tree ( Moringa ... The maximum fluoride sorption capacity was found to be 1.32 mg.g-1 of dry weight ... Key words: Biosorption, chemisorption, desorption, fluoride, isotherm, ...

  9. ARSENIC REMOVAL FROM DRINKING WATER BY ION EXCHANGE AND ACTIVATED ALUMINA PLANTS

    Science.gov (United States)

    This report documents a long term performance study of two ion exchange (IE) and two activated alumina (AA) treatment plants to remove arsenic from drinking water. Performance information was collected on these systems that are located in the northeast for one full year. The stud...

  10. Ab initio molecular dynamics approach to a quantitative description of ion pairing in water

    Czech Academy of Sciences Publication Activity Database

    Pluhařová, Eva; Maršálek, Ondřej; Schmidt, B.; Jungwirth, Pavel

    2013-01-01

    Roč. 4, č. 23 (2013), s. 4177-4181 ISSN 1948-7185 R&D Projects: GA ČR GBP208/12/G016 Institutional support: RVO:61388963 Keywords : ion pairing * charge transfer * water * ab initio molecular dynamics Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 6.687, year: 2013

  11. Carbonate ion-enriched hot spring water promotes skin wound healing in nude rats.

    Directory of Open Access Journals (Sweden)

    Jingyan Liang

    Full Text Available Hot spring or hot spa bathing (Onsen is a traditional therapy for the treatment of certain ailments. There is a common belief that hot spring bathing has therapeutic effects for wound healing, yet the underlying molecular mechanisms remain unclear. To examine this hypothesis, we investigated the effects of Nagano hot spring water (rich in carbonate ion, 42°C on the healing process of the skin using a nude rat skin wound model. We found that hot spring bathing led to an enhanced healing speed compared to both the unbathed and hot-water (42°C control groups. Histologically, the hot spring water group showed increased vessel density and reduced inflammatory cells in the granulation tissue of the wound area. Real-time RT-PCR analysis along with zymography revealed that the wound area of the hot spring water group exhibited a higher expression of matrix metalloproteinases-2 and -9 compared to the two other control groups. Furthermore, we found that the enhanced wound healing process induced by the carbonate ion-enriched hot spring water was mediated by thermal insulation and moisture maintenance. Our results provide the evidence that carbonate ion-enriched hot spring water is beneficial for the treatment of skin wounds.

  12. Accurate argon cluster-ion sputter yields: Measured yields and effect of the sputter threshold in practical depth-profiling by x-ray photoelectron spectroscopy and secondary ion mass spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Cumpson, Peter J.; Portoles, Jose F.; Barlow, Anders J.; Sano, Naoko [National EPSRC XPS User' s Service (NEXUS), School of Mechanical and Systems Engineering, Newcastle University, Newcastle upon Tyne, NE1 7RU (United Kingdom)

    2013-09-28

    Argon Gas Cluster-Ion Beam sources are likely to become widely used on x-ray photoelectron spectroscopy and secondary ion mass spectrometry instruments in the next few years. At typical energies used for sputter depth profiling the average argon atom in the cluster has a kinetic energy comparable with the sputter threshold, meaning that for the first time in practical surface analysis a quantitative model of sputter yields near threshold is needed. We develop a simple equation based on a very simple model. Though greatly simplified it is likely to have realistic limiting behaviour and can be made useful for estimating sputter yields by fitting its three parameters to experimental data. We measure argon cluster-ion sputter yield using a quartz crystal microbalance close to the sputter threshold, for silicon dioxide, poly(methyl methacrylate), and polystyrene and (along with data for gold from the existing literature) perform least-squares fits of our new sputter yield equation to this data. The equation performs well, with smaller residuals than for earlier empirical models, but more importantly it is very easy to use in the design and quantification of sputter depth-profiling experiments.

  13. Investigation of mixed ion fields in the forward direction for 220.5 MeV/u helium ion beams: comparison between water and PMMA targets

    Science.gov (United States)

    Aricò, G.; Gehrke, T.; Jakubek, J.; Gallas, R.; Berke, S.; Jäkel, O.; Mairani, A.; Ferrari, A.; Martišíková, M.

    2017-10-01

    Currently there is a rising interest in helium ion beams for radiotherapy. For benchmarking of the physical beam models used in treatment planning, there is a need for experimental data on the composition and spatial distribution of mixed ion fields. Of particular interest are the attenuation of the primary helium ion fluence and the build-up of secondary hydrogen ions due to nuclear interactions. The aim of this work was to provide such data with an enhanced precision. Moreover, the validity and limits of the mixed ion field equivalence between water and PMMA targets were investigated. Experiments with a 220.5 MeV/u helium ion pencil beam were performed at the Heidelberg Ion-Beam Therapy Center in Germany. The compact detection system used for ion tracking and identification was solely based on Timepix position-sensitive semiconductor detectors. In comparison to standard techniques, this system is two orders of magnitude smaller, and provides higher precision and flexibility. The numbers of outgoing helium and hydrogen ions per primary helium ion as well as the lateral particle distributions were quantitatively investigated in the forward direction behind water and PMMA targets with 5.2-18 cm water equivalent thickness (WET). Comparing water and PMMA targets with the same WET, we found that significant differences in the amount of outgoing helium and hydrogen ions and in the lateral particle distributions arise for target thicknesses above 10 cm WET. The experimental results concerning hydrogen ions emerging from the targets were reproduced reasonably well by Monte Carlo simulations using the FLUKA code. Concerning the amount of outgoing helium ions, significant differences of 3-15% were found between experiments and simulations. We conclude that if PMMA is used in place of water in dosimetry, differences in the dose distributions could arise close to the edges of the field, in particular for deep seated targets. The results presented in this publication are

  14. Temperature dependence of water-water and ion-water correlations in bulk water and electrolyte solutions probed by femtosecond elastic second harmonic scattering

    Science.gov (United States)

    Chen, Yixing; Dupertuis, Nathan; Okur, Halil I.; Roke, Sylvie

    2018-06-01

    The temperature dependence of the femtosecond elastic second harmonic scattering (fs-ESHS) response of bulk light and heavy water and their electrolyte solutions is presented. We observe clear temperature dependent changes in the hydrogen (H)-bond network of water that show a decrease in the orientational order of water with increasing temperature. Although D2O has a more structured H-bond network (giving rise to more fs-ESHS intensity), the relative temperature dependence is larger in H2O. The changes are interpreted in terms of the symmetry of H-bonds and are indicators of nuclear quantum effects. Increasing the temperature in electrolyte solutions decreases the influence of the total electrostatic field from ions on the water-water correlations, as expected from Debye-Hückel theory, since the Debye length becomes longer. The effects are, however, 1.9 times (6.3 times) larger than those predicted for H2O (D2O). Since fs-ESHS responses can be computed from known molecular coordinates, our observations provide a unique opportunity to refine quantum mechanical models of water.

  15. 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.

  16. 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

  17. 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...

  18. Operational experience of water quality improvement accompanied by monitoring with on-line ion chromatograph

    International Nuclear Information System (INIS)

    Kobayashi, M.; Maeda, K.; Hashimoto, H.; Ishibe, T.; Usui, N.; Osumi, K.; Ishigure, K.

    1997-01-01

    Hamaoka Unit No.1 (BWR 540 MWe) of Chubu Electric Power Company, Inc. had experienced fuel failures caused by fuel cladding corrosion at the cycle 11 in 1990. This cladding corrosion was considered to be caused by a combination of cladding material susceptibility to corrosion and anomalous reactor water quality. Based on the intensive investigations on the causes of anomalous reactor water quality, several countermeasures were proposed to improve the reactor water quality for the subsequent cycles operation. As the results of countermeasures, reactor water quality of Hamaoka Unit No.1 in the cycle 12 became much better than that of any other previous cycles and neither failure nor accelerated corrosion was found in the subsequent annual inspection. As one of the countermeasures for water quality improvement, an on-line ion chromatograph has been installed on Hamaoka Unit No.1 to reinforce reactor water quality monitoring, that has enabled us to identify ion species in reactor water and to evaluate reactor water behaviour in detail. (author). 3 refs, 8 figs, 2 tab

  19. Operational experience of water quality improvement accompanied by monitoring with on-line ion chromatograph

    Energy Technology Data Exchange (ETDEWEB)

    Kobayashi, M; Maeda, K [Toshiba Corp., Yokohama (Japan); Hashimoto, H; Ishibe, T [Chubu Electric Power Co. Inc., Nagoya (Japan); Usui, N [Hitachi Engineering Co. Ltd., Ibaraki (Japan); Osumi, K [Hitachi Ltd., Hitachi (Japan); Ishigure, K [Tokyo Univ. (Japan)

    1997-02-01

    Hamaoka Unit No.1 (BWR 540 MWe) of Chubu Electric Power Company, Inc. had experienced fuel failures caused by fuel cladding corrosion at the cycle 11 in 1990. This cladding corrosion was considered to be caused by a combination of cladding material susceptibility to corrosion and anomalous reactor water quality. Based on the intensive investigations on the causes of anomalous reactor water quality, several countermeasures were proposed to improve the reactor water quality for the subsequent cycles operation. As the results of countermeasures, reactor water quality of Hamaoka Unit No.1 in the cycle 12 became much better than that of any other previous cycles and neither failure nor accelerated corrosion was found in the subsequent annual inspection. As one of the countermeasures for water quality improvement, an on-line ion chromatograph has been installed on Hamaoka Unit No.1 to reinforce reactor water quality monitoring, that has enabled us to identify ion species in reactor water and to evaluate reactor water behaviour in detail. (author). 3 refs, 8 figs, 2 tab.

  20. Theory of Ion and Water Transport in Reverse-Osmosis Membranes

    Science.gov (United States)

    Oren, Y. S.; Biesheuvel, P. M.

    2018-02-01

    We present a theory for ion and water transport through reverse-osmosis (RO) membranes based on a Maxwell-Stefan framework combined with hydrodynamic theory for the reduced motion of particles in thin pores. We take into account all driving forces and frictions both on the fluid (water) and on the ions including ion-fluid friction and ion-wall friction. By including the acid-base characteristic of the carbonic acid system, the boric acid system, H3O+/OH- , and the membrane charge, we locally determine p H , the effective charge of the membrane, and the dissociation degree of carbonic acid and boric acid. We present calculation results for an experiment with fixed feed concentration, where effluent composition is a self-consistent function of fluxes through the membrane. A comparison with experimental results from literature for fluid flow vs pressure, and for salt and boron rejection, shows that our theory agrees very well with the available data. Our model is based on realistic assumptions for the effective size of the ions and makes use of a typical pore size of a commercial RO membrane.

  1. Hot ion plasma production in HIP-1 using water-cooled hollow cathodes

    Science.gov (United States)

    Reinmann, J. J.; Lauver, M. R.; Patch, R. W.; Layman, R. W.; Snyder, A.

    1975-01-01

    A steady-state ExB plasma was formed by applying a strong radially inward dc electric field near the mirror throats. Most of the results were for hydrogen, but deuterium and helium plasmas were also studied. Three water-cooled hollow cathodes were operated in the hot-ion plasma mode with the following results: (1) thermally emitting cathodes were not required to achieve the hot-ion mode; (2) steady-state operation (several minutes) was attained; (3) input powers greater than 40 kW were achieved; (4) cathode outside diameters were increased from 1.2 cm (uncooled) to 4.4 cm (water-cooled); (5) steady-state hydrogen plasma with ion temperatures from 185 to 770 eV and electron temperatures from 5 to 21 eV were produced. Scaling relations were empirically obtained for discharge current, ion temperature, electron temperature, and relative ion density as a function of hydrogen gas feed rate, magnetic field, and cathode voltage. Neutrons were produced from deuterium plasma, but it was not established whether thay came from the plasma volume or from the electrode surfaces.

  2. Determination of molybdenum (VI) in sea water with preliminary concentration by the method of ion flotation

    International Nuclear Information System (INIS)

    Andreeva, I. Yu.; Drapchinskaya, O.L.; Lebedeva, L.I.

    1985-01-01

    The purpose of this paper is to assess the feasibility of using the method of ion flotation for the concentration of microamounts of molybdenum (VI) during determination in sea water. The ion flotation method is used for the purification of industrial sewage from the ions of nonferrous metals, including molybdenum (VI) with its content of up to 50 mg/liter. A 1.10 -4 M solution of sodium molybdate in 0.1M NaOH was used. The effect of different factors on the ion flotation process of molybdenum (VI) was investigated: pH of the solution, flotation times, concentrations of surface-active substances (SAS), molybdenum (IV), extraneous salts. Data presented show that the ion flotation method in conjunction with the photometric method of determining molybdenum with brompyrogallol red (BPR) and cetylpridinium chloride (CP) (limit of detection 0.02 micrograms/liter) allows the content of molybdenum (VI) in sea water to be established with sufficient reliability and reproducibility

  3. Adsorption of surfactant ions and binding of their counterions at an air/water interface.

    Science.gov (United States)

    Tagashira, Hiroaki; Takata, Youichi; Hyono, Atsushi; Ohshima, Hiroyuki

    2009-01-01

    An expression for the surface tension of an aqueous mixed solution of surfactants and electrolyte ions in the presence of the common ions was derived from the Helmholtz free energy of an air/water surface. By applying the equation to experimental data for the surface tension, the adsorption constant of surfactant ions onto the air/water interface, the binding constant of counterions on the surfactants, and the surface potential and surface charge density of the interface were estimated. The adsorption constant and binding constant were dependent on the species of surfactant ion and counterion, respectively. Taking account of the dependence of surface potential and surface charge density on the concentration of electrolyte, it was suggested that the addition of electrolyte to the aqueous surfactant solution brings about the decrease in the surface potential, the increase in the surface density of surfactant ions, and consequently, the decrease in the surface tension. Furthermore, it was found that the configurational entropy plays a predominant role for the surface tension, compared to the electrical work.

  4. Development of a Waste Water Regenerative System - Using Sphagnum Moss Ion-exchange

    Science.gov (United States)

    McKeon, M.; Wheeler, R.; Leahy, Jj

    The use of inexpensive, light weight and regenerative systems in an enclosed environment is of great importance to sustained existence in such habitats as the International Space Station, Moon or even Mars. Many systems exist which utilise various synthetic ion exchangers to complete the process of waste water clean-up. These systems do have a very good exchange rate for cations but a very low exchange rate for anions. They also have a maximum capacity before they need regeneration. This research proposes a natural alternative to these synthetic ion-exchangers that utilises one of natures greatest ion-exchangers, that of Sphagnum Moss. Sphagna can be predominantly found in the nutrient poor environment of Raised Bogs, a type of isolated wetland with characteristic low pH and little interaction with the surrounding water table. All nutrients come from precipitation. The sphagna have developed as the bog's sponges, soaking up all available nutrients (both cation & anion) from the precipitation and eventually distributing them to the surrounding flora and fauna, through the water. The goal of this research is to use this ability in the processing of waste water from systems similar to isolated microgravity environments, to produce clean water for reuse in these environments. The nutrients taken up by the sphagna will also be utilised as a growth medium for cultivar growth, such as those selected for hydroponics' systems.

  5. Modified graphene oxide sensors for ultra-sensitive detection of nitrate ions in water.

    Science.gov (United States)

    Ren, Wen; Mura, Stefania; Irudayaraj, Joseph M K

    2015-10-01

    Nitrate ions is a very common contaminant in drinking water and has a significant impact on the environment, necessitating routine monitoring. Due to its chemical and physical properties, it is hard to directly detect nitrate ions with high sensitivity in a simple and inexpensive manner. Herein with amino group modified graphene oxide (GO) as a sensing element, we show a direct and ultra-sensitive method to detect nitrate ions, at a lowest detected concentration of 5 nM in river water samples, much lower than the reported methods based on absorption spectroscopy. Furthermore, unlike the reported strategies based on absorption spectroscopy wherein the nitrate concentration is determined by monitoring an increase in aggregation of gold nanoparticles (GNPs), our method evaluates the concentration of nitrate ions based on reduction in aggregation of GNPs for monitoring in real samples. To improve sensitivity, several optimizations were performed, including the assessment of the amount of modified GO required, concentration of GNPs and incubation time. The detection methodology was characterized by zeta potential, TEM and SEM. Our results indicate that an enrichment of modified GO with nitrate ions contributed to excellent sensitivity and the entire detection procedure could be completed within 75 min with only 20 μl of sample. This simple and rapid methodology was applied to monitor nitrate ions in real samples with excellent sensitivity and minimum pretreatment. The proposed approach paves the way for a novel means to detect anions in real samples and highlights the potential of GO based detection strategy for water quality monitoring. Copyright © 2015 Elsevier B.V. All rights reserved.

  6. On the microscopic fluctuations driving the NMR relaxation of quadrupolar ions in water

    Energy Technology Data Exchange (ETDEWEB)

    Carof, Antoine; Salanne, Mathieu; Rotenberg, Benjamin, E-mail: benjamin.rotenberg@upmc.fr [Sorbonne Universités, UPMC Univ. Paris 06, CNRS, Laboratoire PHENIX, Case 51, 4 Place Jussieu, F-75005 Paris (France); Charpentier, Thibault [CEA, IRAMIS, NIMBE, LSDRM, UMR CEA-CNRS 3685, F-91191 Gif-sur-Yvette Cedex (France)

    2015-11-21

    Nuclear Magnetic Resonance (NMR) relaxation is sensitive to the local structure and dynamics around the probed nuclei. The Electric Field Gradient (EFG) is the key microscopic quantity to understand the NMR relaxation of quadrupolar ions, such as {sup 7}Li{sup +}, {sup 23}Na{sup +}, {sup 25}Mg{sup 2+}, {sup 35}Cl{sup −}, {sup 39}K{sup +}, or {sup 133}Cs{sup +}. Using molecular dynamics simulations, we investigate the statistical and dynamical properties of the EFG experienced by alkaline, alkaline Earth, and chloride ions at infinite dilution in water. Specifically, we analyze the effect of the ionic charge and size on the distribution of the EFG tensor and on the multi-step decay of its auto-correlation function. The main contribution to the NMR relaxation time arises from the slowest mode, with a characteristic time on the picosecond time scale. The first solvation shell of the ion plays a dominant role in the fluctuations of the EFG, all the more that the ion radius is small and its charge is large. We propose an analysis based on a simplified charge distribution around the ion, which demonstrates that the auto-correlation of the EFG, hence the NMR relaxation time, reflects primarily the collective translational motion of water molecules in the first solvation shell of the cations. Our findings provide a microscopic route to the quantitative interpretation of NMR relaxation measurements and open the way to the design of improved analytical theories for NMR relaxation for small ionic solutes, which should focus on water density fluctuations around the ion.

  7. Assessment of Trace Metal Ions on Raw and Treated Water in Dakahlia Drinking water Purification Stations .Behaviour of aluminium in water purification plants

    International Nuclear Information System (INIS)

    El-Defrawy, M.M.; El-Fadaly, H.; El-Zawawy, F.; Makia, D.

    1999-01-01

    The technology of improvement of water quality at water purification plants can be characterised by a large diversity of method and processes employed and by substantial differences in the design and process structure and equipment. The effect of operational parameters as ph, pre-, post- chlorination, coagulant index and mixing intensities on the level of some metal ions concentration in different sources of drinking water plants were studied. Results of the chemical analysis indicated that the dissolved and total AI 3+ concentration in treated water was much higher than raw water and sometimes with values over the international maximum limit. Much of the overall variation in aqua aluminium ion in treated water could be explained on the basis of ph, solubility, and filtration models efficiency, while ions as Fe 3+ and Mn 2+ were found within the acceptable limits. The data obtained indicated that relation between watershed inputs (CI 2 , H CI, alum dose) and output of soluble aluminium was not necessary simple and straightforward. The investigated water samples were collected from main stations and compact units in Dakahlia Governorate

  8. 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.

  9. Multi-scale modeling of the behaviour of water and ions clays

    International Nuclear Information System (INIS)

    Rotenberg, B.

    2007-10-01

    Predicting the fate of radioactive waste stored in a clay formation requires a good understanding of the transport properties of water and ions in clays. Their diffusion in this charged porous medium is described by empirical parameters such as their partitioning coefficient Kd which accounts for the interactions with the mineral surfaces. The present work deals with the relevance of this concept and its definition bas